<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-12-11T00:25:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.20989323"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.27705472"
                        xFract="0.3333349"
                        y3="0.73729235"
                        yFract="0.1666651"
                        z3="6.31483984"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-0.00001341"
                        xFract="0.1666651"
                        y3="1.47460798"
                        yFract="0.3333349"
                        z3="2.10494661"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="12.62967968"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.27705472"
                        xFract="0.3333349"
                        y3="0.73729235"
                        yFract="0.1666651"
                        z3="14.7346263"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.41978645"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-0.00001341"
                        xFract="0.1666651"
                        y3="1.47460798"
                        yFract="0.3333349"
                        z3="10.52473307"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.27704552"
                        xFract="0.0000"
                        y3="2.21190282"
                        yFract="0.5000"
                        z3="4.20989323"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00000919"
                        xFract="0.3333349"
                        y3="2.94919517"
                        yFract="0.6666651"
                        z3="6.31483984"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.27704552"
                        xFract="0.0000"
                        y3="2.21190282"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-1.27705893"
                        xFract="0.1666651"
                        y3="3.6865108"
                        yFract="0.8333349"
                        z3="2.10494661"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.27704552"
                        xFract="0.0000"
                        y3="2.21190282"
                        yFract="0.5000"
                        z3="12.62967968"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.00000919"
                        xFract="0.3333349"
                        y3="2.94919517"
                        yFract="0.6666651"
                        z3="14.7346263"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-1.27704552"
                        xFract="0.0000"
                        y3="2.21190282"
                        yFract="0.5000"
                        z3="8.41978645"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-1.27705893"
                        xFract="0.1666651"
                        y3="3.6865108"
                        yFract="0.8333349"
                        z3="10.52473307"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.55408683"
                        xFract="0.5000"
                        y3="-0.00000249"
                        yFract="0.0000"
                        z3="4.20989323"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.83114155"
                        xFract="0.8333349"
                        y3="0.73728986"
                        yFract="0.1666651"
                        z3="6.31483984"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.55408683"
                        xFract="0.5000"
                        y3="-0.00000249"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.55407342"
                        xFract="0.6666651"
                        y3="1.47460549"
                        yFract="0.3333349"
                        z3="2.10494661"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.55408683"
                        xFract="0.5000"
                        y3="-0.00000249"
                        yFract="0.0000"
                        z3="12.62967968"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.83114155"
                        xFract="0.8333349"
                        y3="0.73728986"
                        yFract="0.1666651"
                        z3="14.7346263"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.55408683"
                        xFract="0.5000"
                        y3="-0.00000249"
                        yFract="0.0000"
                        z3="8.41978645"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.55407342"
                        xFract="0.6666651"
                        y3="1.47460549"
                        yFract="0.3333349"
                        z3="10.52473307"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.27704131"
                        xFract="0.5000"
                        y3="2.21190033"
                        yFract="0.5000"
                        z3="4.20989323"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.55409602"
                        xFract="0.8333349"
                        y3="2.94919268"
                        yFract="0.6666651"
                        z3="6.31483984"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="1.27704131"
                        xFract="0.5000"
                        y3="2.21190033"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.2770279"
                        xFract="0.6666651"
                        y3="3.68650831"
                        yFract="0.8333349"
                        z3="2.10494661"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.27704131"
                        xFract="0.5000"
                        y3="2.21190033"
                        yFract="0.5000"
                        z3="12.62967968"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.55409602"
                        xFract="0.8333349"
                        y3="2.94919268"
                        yFract="0.6666651"
                        z3="14.7346263"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.27704131"
                        xFract="0.5000"
                        y3="2.21190033"
                        yFract="0.5000"
                        z3="8.41978645"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.2770279"
                        xFract="0.6666651"
                        y3="3.68650831"
                        yFract="0.8333349"
                        z3="10.52473307"
                        zFract="0.6250"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="Cu32">
                  <atomArray count="32" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2033.4720000000011</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s3;;s5;s2;s5s7;s1s4;s2s9;s3s4;s4s9s11;s5s8;s6s13;s7s8s10;s8s13s15;s1s2;s2s17;s3;s4s17s19;s5s6;s6s21;s2s7s18;s8s21s23;s1s2s4s9s10s17s20;s2s10s18s25;s3s4s11s19s20;s4s12s20s25s27;s5s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">500.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">352.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">32</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</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">9 9 2</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.20989"
                           zFract="0.24999981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27705"
                           xFract="0.33333371"
                           y3="0.73729"
                           yFract="0.16666457"
                           z3="6.31484"
                           zFract="0.37500001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00001"
                           xFract="0.166666"
                           y3="1.47461"
                           yFract="0.33333536"
                           z3="2.10495"
                           zFract="0.1250002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="12.62968"
                           zFract="0.75000002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27705"
                           xFract="0.33333371"
                           y3="0.73729"
                           yFract="0.16666457"
                           z3="14.73463"
                           zFract="0.87500022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.41979"
                           zFract="0.50000021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00001"
                           xFract="0.166666"
                           y3="1.47461"
                           yFract="0.33333536"
                           z3="10.52473"
                           zFract="0.62499982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.27705"
                           xFract="-0.0000012"
                           y3="2.2119"
                           yFract="0.49999936"
                           z3="4.20989"
                           zFract="0.24999981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00001"
                           xFract="0.3333356"
                           y3="2.9492"
                           yFract="0.66666619"
                           z3="6.31484"
                           zFract="0.37500001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.27705"
                           xFract="-0.0000012"
                           y3="2.2119"
                           yFract="0.49999936"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27706"
                           xFract="0.1666648"
                           y3="3.68651"
                           yFract="0.83333472"
                           z3="2.10495"
                           zFract="0.1250002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.27705"
                           xFract="-0.0000012"
                           y3="2.2119"
                           yFract="0.49999936"
                           z3="12.62968"
                           zFract="0.75000002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00001"
                           xFract="0.3333356"
                           y3="2.9492"
                           yFract="0.66666619"
                           z3="14.73463"
                           zFract="0.87500022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.27705"
                           xFract="-0.0000012"
                           y3="2.2119"
                           yFract="0.49999936"
                           z3="8.41979"
                           zFract="0.50000021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27706"
                           xFract="0.1666648"
                           y3="3.68651"
                           yFract="0.83333472"
                           z3="10.52473"
                           zFract="0.62499982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.55409"
                           xFract="0.5000009"
                           y3="-0.0000"
                           yFract="0.00000056"
                           z3="4.20989"
                           zFract="0.24999981"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83114"
                           xFract="0.83333461"
                           y3="0.73729"
                           yFract="0.16666513"
                           z3="6.31484"
                           zFract="0.37500001"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.55409"
                           xFract="0.5000009"
                           y3="-0.0000"
                           yFract="0.00000056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55407"
                           xFract="0.66666494"
                           y3="1.47461"
                           yFract="0.33333592"
                           z3="2.10495"
                           zFract="0.1250002"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.55409"
                           xFract="0.5000009"
                           y3="-0.0000"
                           yFract="0.00000056"
                           z3="12.62968"
                           zFract="0.75000002"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83114"
                           xFract="0.83333461"
                           y3="0.73729"
                           yFract="0.16666513"
                           z3="14.73463"
                           zFract="0.87500022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55409"
                           xFract="0.5000009"
                           y3="-0.0000"
                           yFract="0.00000056"
                           z3="8.41979"
                           zFract="0.50000021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55407"
                           xFract="0.66666494"
                           y3="1.47461"
                           yFract="0.33333592"
                           z3="10.52473"
                           zFract="0.62499982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27704"
                           xFract="0.49999971"
                           y3="2.2119"
                           yFract="0.49999993"
                           z3="4.20989"
                           zFract="0.24999981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5541"
                           xFract="0.83333538"
                           y3="2.94919"
                           yFract="0.66666449"
                           z3="6.31484"
                           zFract="0.37500001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.27704"
                           xFract="0.49999971"
                           y3="2.2119"
                           yFract="0.49999993"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27703"
                           xFract="0.6666657"
                           y3="3.68651"
                           yFract="0.83333528"
                           z3="2.10495"
                           zFract="0.1250002"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.27704"
                           xFract="0.49999971"
                           y3="2.2119"
                           yFract="0.49999993"
                           z3="12.62968"
                           zFract="0.75000002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.5541"
                           xFract="0.83333538"
                           y3="2.94919"
                           yFract="0.66666449"
                           z3="14.73463"
                           zFract="0.87500022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27704"
                           xFract="0.49999971"
                           y3="2.2119"
                           yFract="0.49999993"
                           z3="8.41979"
                           zFract="0.50000021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27703"
                           xFract="0.6666657"
                           y3="3.68651"
                           yFract="0.83333528"
                           z3="10.52473"
                           zFract="0.62499982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s3;;s5;s2;s5s7;s1s4;s2s9;s3s4;s4s9s11;s5s8;s6s13;s7s8s10;s8s13s15;s1s2;s2s17;s3;s4s17s19;s5s6;s6s21;s2s7s18;s8s21s23;s1s2s4s9s10s17s20;s2s10s18s25;s3s4s11s19s20;s4s12s20s25s27;s5s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00892"
                           xFract="0.00260182"
                           y3="0.00757"
                           yFract="0.0017112"
                           z3="4.21367"
                           zFract="0.25022428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28827"
                           xFract="0.33493003"
                           y3="0.73198"
                           yFract="0.16546425"
                           z3="6.31393"
                           zFract="0.37494597"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.54246"
                           xFract="0.99650057"
                           y3="4.41297"
                           yFract="0.99755173"
                           z3="16.83613"
                           zFract="0.99979555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00216"
                           xFract="0.16723859"
                           y3="1.4834"
                           yFract="0.33532233"
                           z3="2.10107"
                           zFract="0.12476979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0107"
                           xFract="0.00288021"
                           y3="0.00695"
                           yFract="0.00157105"
                           z3="12.62029"
                           zFract="0.7494424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27572"
                           xFract="0.33416065"
                           y3="0.74691"
                           yFract="0.16883917"
                           z3="14.73772"
                           zFract="0.87518372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00219"
                           xFract="0.0007791"
                           y3="0.0031"
                           yFract="0.00070075"
                           z3="8.41418"
                           zFract="0.49966707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01015"
                           xFract="0.16982591"
                           y3="1.48497"
                           yFract="0.33567723"
                           z3="10.5182"
                           zFract="0.62461204"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.26123"
                           xFract="0.00155979"
                           y3="2.19831"
                           yFract="0.49692735"
                           z3="4.20555"
                           zFract="0.24974208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00211"
                           xFract="0.33481141"
                           y3="2.95862"
                           yFract="0.66879558"
                           z3="6.31482"
                           zFract="0.37499882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.82621"
                           xFract="0.99876845"
                           y3="2.20952"
                           yFract="0.49946249"
                           z3="16.83158"
                           zFract="0.99952535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27282"
                           xFract="0.16839565"
                           y3="3.69448"
                           yFract="0.83513634"
                           z3="2.09419"
                           zFract="0.12436123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.27243"
                           xFract="0.00052234"
                           y3="2.20853"
                           yFract="0.49923757"
                           z3="12.64335"
                           zFract="0.7508118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00284"
                           xFract="0.33264634"
                           y3="2.9382"
                           yFract="0.66417964"
                           z3="14.73786"
                           zFract="0.87519203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83095"
                           xFract="0.99825756"
                           y3="2.19679"
                           yFract="0.49658488"
                           z3="8.42811"
                           zFract="0.50049428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27961"
                           xFract="0.16695904"
                           y3="3.69353"
                           yFract="0.83492159"
                           z3="10.52998"
                           zFract="0.62531158"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00954"
                           xFract="0.49759939"
                           y3="4.41908"
                           yFract="0.99893233"
                           z3="4.20919"
                           zFract="0.24995824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82821"
                           xFract="0.83275989"
                           y3="0.73728"
                           yFract="0.16666287"
                           z3="6.31641"
                           zFract="0.37509324"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.01975"
                           xFract="0.4960403"
                           y3="4.42297"
                           yFract="0.99981166"
                           z3="0.0134"
                           zFract="0.00079574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55912"
                           xFract="0.66575134"
                           y3="1.45778"
                           yFract="0.3295315"
                           z3="2.11032"
                           zFract="0.12531909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00514"
                           xFract="0.5003828"
                           y3="4.41828"
                           yFract="0.99875149"
                           z3="12.63996"
                           zFract="0.75061049"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83029"
                           xFract="0.83472796"
                           y3="0.75109"
                           yFract="0.16978462"
                           z3="14.73359"
                           zFract="0.87493846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.55125"
                           xFract="0.49975688"
                           y3="0.00276"
                           yFract="0.00062446"
                           z3="8.41713"
                           zFract="0.49984225"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54073"
                           xFract="0.66357082"
                           y3="1.47034"
                           yFract="0.33237068"
                           z3="10.51788"
                           zFract="0.62459304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26979"
                           xFract="0.4992077"
                           y3="2.21745"
                           yFract="0.5012545"
                           z3="4.2150"
                           zFract="0.25030326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55174"
                           xFract="0.83204603"
                           y3="2.94187"
                           yFract="0.66500981"
                           z3="6.30967"
                           zFract="0.37469299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.2725"
                           xFract="0.49849382"
                           y3="2.20644"
                           yFract="0.49876569"
                           z3="0.00466"
                           zFract="0.00027673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28212"
                           xFract="0.66896419"
                           y3="3.69803"
                           yFract="0.83593938"
                           z3="2.09452"
                           zFract="0.12438083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.28804"
                           xFract="0.50297142"
                           y3="2.21914"
                           yFract="0.50163653"
                           z3="12.62619"
                           zFract="0.74979277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.55133"
                           xFract="0.8319522"
                           y3="2.94175"
                           yFract="0.66498268"
                           z3="14.73222"
                           zFract="0.8748571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27363"
                           xFract="0.49932763"
                           y3="2.21186"
                           yFract="0.49999088"
                           z3="8.42827"
                           zFract="0.50050379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27029"
                           xFract="0.66561525"
                           y3="3.68889"
                           yFract="0.83387328"
                           z3="10.5241"
                           zFract="0.62496241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s20s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01776"
                           xFract="0.00517216"
                           y3="0.0150"
                           yFract="0.00339075"
                           z3="4.2174"
                           zFract="0.25044578"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29934"
                           xFract="0.33650489"
                           y3="0.72674"
                           yFract="0.16427975"
                           z3="6.31304"
                           zFract="0.37489312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.53082"
                           xFract="0.99300458"
                           y3="4.4022"
                           yFract="0.99511717"
                           z3="16.83265"
                           zFract="0.99958889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00423"
                           xFract="0.16782459"
                           y3="1.49217"
                           yFract="0.33730479"
                           z3="2.09718"
                           zFract="0.12453879"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02135"
                           xFract="0.00574837"
                           y3="0.01388"
                           yFract="0.00313758"
                           z3="12.61099"
                           zFract="0.74889013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2744"
                           xFract="0.33497032"
                           y3="0.75636"
                           yFract="0.17097534"
                           z3="14.74078"
                           zFract="0.87536543"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00437"
                           xFract="0.00154495"
                           y3="0.0061"
                           yFract="0.0013789"
                           z3="8.4086"
                           zFract="0.4993357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02012"
                           xFract="0.17294297"
                           y3="1.49528"
                           yFract="0.33800781"
                           z3="10.51176"
                           zFract="0.62422961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.24562"
                           xFract="0.00309097"
                           y3="2.18482"
                           yFract="0.49387794"
                           z3="4.20123"
                           zFract="0.24948554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00419"
                           xFract="0.3362686"
                           y3="2.96791"
                           yFract="0.67089558"
                           z3="6.31485"
                           zFract="0.3750006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.82127"
                           xFract="0.99752898"
                           y3="2.20711"
                           yFract="0.49891771"
                           z3="16.82366"
                           zFract="0.99905503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26869"
                           xFract="0.17009141"
                           y3="3.70233"
                           yFract="0.83691083"
                           z3="2.08355"
                           zFract="0.12372939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.26781"
                           xFract="0.00104701"
                           y3="2.20517"
                           yFract="0.49847805"
                           z3="12.65685"
                           zFract="0.75161348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00568"
                           xFract="0.33198051"
                           y3="2.92739"
                           yFract="0.66173605"
                           z3="14.74112"
                           zFract="0.87538562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83076"
                           xFract="0.99652951"
                           y3="2.18183"
                           yFract="0.49320317"
                           z3="8.43637"
                           zFract="0.5009848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.2822"
                           xFract="0.16723188"
                           y3="3.70043"
                           yFract="0.83648133"
                           z3="10.53521"
                           zFract="0.62562216"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01896"
                           xFract="0.49522407"
                           y3="4.41438"
                           yFract="0.99786989"
                           z3="4.20848"
                           zFract="0.24991608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82538"
                           xFract="0.83220588"
                           y3="0.73728"
                           yFract="0.16666287"
                           z3="6.31795"
                           zFract="0.37518469"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.03937"
                           xFract="0.49210333"
                           y3="4.42212"
                           yFract="0.99961951"
                           z3="0.02661"
                           zFract="0.00158021"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56412"
                           xFract="0.66485621"
                           y3="1.4412"
                           yFract="0.3257836"
                           z3="2.1157"
                           zFract="0.12563858"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01029"
                           xFract="0.50077161"
                           y3="4.4128"
                           yFract="0.99751274"
                           z3="12.6502"
                           zFract="0.75121858"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82943"
                           xFract="0.83609561"
                           y3="0.76468"
                           yFract="0.17285664"
                           z3="14.7326"
                           zFract="0.87487967"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54841"
                           xFract="0.49950381"
                           y3="0.00544"
                           yFract="0.00123027"
                           z3="8.41451"
                           zFract="0.49968666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52757"
                           xFract="0.66051872"
                           y3="1.46613"
                           yFract="0.33141901"
                           z3="10.51116"
                           zFract="0.62419398"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26269"
                           xFract="0.49844506"
                           y3="2.2230"
                           yFract="0.50250908"
                           z3="4.22002"
                           zFract="0.25060137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54944"
                           xFract="0.83077408"
                           y3="2.9346"
                           yFract="0.66336643"
                           z3="6.30455"
                           zFract="0.37438895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.26795"
                           xFract="0.49698936"
                           y3="2.20101"
                           yFract="0.49753824"
                           z3="0.00934"
                           zFract="0.00055465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28724"
                           xFract="0.67125274"
                           y3="3.70941"
                           yFract="0.83851183"
                           z3="2.08423"
                           zFract="0.12376977"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.29901"
                           xFract="0.50593161"
                           y3="2.22633"
                           yFract="0.50326183"
                           z3="12.6227"
                           zFract="0.74958552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.54856"
                           xFract="0.83058824"
                           y3="2.93448"
                           yFract="0.6633393"
                           z3="14.7298"
                           zFract="0.8747134"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27025"
                           xFract="0.49866594"
                           y3="2.21186"
                           yFract="0.49999088"
                           z3="8.43664"
                           zFract="0.50100083"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26363"
                           xFract="0.6645895"
                           y3="3.69135"
                           yFract="0.83442936"
                           z3="10.52346"
                           zFract="0.6249244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s20s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02647"
                           xFract="0.0076854"
                           y3="0.02215"
                           yFract="0.00500701"
                           z3="4.22102"
                           zFract="0.25066075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31013"
                           xFract="0.3380419"
                           y3="0.72165"
                           yFract="0.16312916"
                           z3="6.3122"
                           zFract="0.37484324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.51916"
                           xFract="0.98952164"
                           y3="4.39158"
                           yFract="0.99271652"
                           z3="16.82909"
                           zFract="0.99937748"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00617"
                           xFract="0.16843264"
                           y3="1.50091"
                           yFract="0.33928047"
                           z3="2.09329"
                           zFract="0.12430778"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03192"
                           xFract="0.00859747"
                           y3="0.02078"
                           yFract="0.00469732"
                           z3="12.60184"
                           zFract="0.74834677"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27309"
                           xFract="0.33574692"
                           y3="0.7655"
                           yFract="0.17304143"
                           z3="14.74381"
                           zFract="0.87554536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00654"
                           xFract="0.00228509"
                           y3="0.00889"
                           yFract="0.00200958"
                           z3="8.40306"
                           zFract="0.49900672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02974"
                           xFract="0.17597795"
                           y3="1.50547"
                           yFract="0.34031126"
                           z3="10.5055"
                           zFract="0.62385786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.2304"
                           xFract="0.00456954"
                           y3="2.17154"
                           yFract="0.490876"
                           z3="4.19695"
                           zFract="0.24923138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00622"
                           xFract="0.33768436"
                           y3="2.97692"
                           yFract="0.67293229"
                           z3="6.31498"
                           zFract="0.37500832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.81629"
                           xFract="0.9962749"
                           y3="2.20464"
                           yFract="0.49835936"
                           z3="16.8159"
                           zFract="0.99859421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26477"
                           xFract="0.17171893"
                           y3="3.70994"
                           yFract="0.83863107"
                           z3="2.07314"
                           zFract="0.1231112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.26318"
                           xFract="0.00157929"
                           y3="2.20186"
                           yFract="0.49772982"
                           z3="12.67001"
                           zFract="0.75239497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00851"
                           xFract="0.33135794"
                           y3="2.91698"
                           yFract="0.65938287"
                           z3="14.74442"
                           zFract="0.87558159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83051"
                           xFract="0.99482701"
                           y3="2.1672"
                           yFract="0.48989606"
                           z3="8.4445"
                           zFract="0.50146759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28483"
                           xFract="0.16747203"
                           y3="3.70711"
                           yFract="0.83799134"
                           z3="10.54036"
                           zFract="0.62592799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02817"
                           xFract="0.49289777"
                           y3="4.40975"
                           yFract="0.99682328"
                           z3="4.20774"
                           zFract="0.24987213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82276"
                           xFract="0.83169637"
                           y3="0.73731"
                           yFract="0.16666965"
                           z3="6.31942"
                           zFract="0.37527199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.05874"
                           xFract="0.48821077"
                           y3="4.42123"
                           yFract="0.99941833"
                           z3="0.03944"
                           zFract="0.0023421"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56901"
                           xFract="0.66399492"
                           y3="1.42511"
                           yFract="0.32214646"
                           z3="2.12109"
                           zFract="0.12595866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01544"
                           xFract="0.5011706"
                           y3="4.40741"
                           yFract="0.99629433"
                           z3="12.66036"
                           zFract="0.75182192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82854"
                           xFract="0.83740653"
                           y3="0.77782"
                           yFract="0.17582693"
                           z3="14.73167"
                           zFract="0.87482444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54556"
                           xFract="0.49922845"
                           y3="0.00794"
                           yFract="0.0017954"
                           z3="8.41194"
                           zFract="0.49953405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51477"
                           xFract="0.65754953"
                           y3="1.46203"
                           yFract="0.3304922"
                           z3="10.50467"
                           zFract="0.62380858"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25591"
                           xFract="0.49774846"
                           y3="2.22858"
                           yFract="0.50377043"
                           z3="4.22488"
                           zFract="0.25088997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54724"
                           xFract="0.82953413"
                           y3="2.92744"
                           yFract="0.66174791"
                           z3="6.2995"
                           zFract="0.37408906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.26337"
                           xFract="0.49548242"
                           y3="2.19561"
                           yFract="0.49631757"
                           z3="0.01402"
                           zFract="0.00083256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29245"
                           xFract="0.67352725"
                           y3="3.72051"
                           yFract="0.84102098"
                           z3="2.07421"
                           zFract="0.12317474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.30992"
                           xFract="0.50887101"
                           y3="2.23344"
                           yFract="0.50486905"
                           z3="12.61923"
                           zFract="0.74937946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.54581"
                           xFract="0.82926662"
                           y3="2.92755"
                           yFract="0.66177277"
                           z3="14.72739"
                           zFract="0.87457028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26694"
                           xFract="0.49803039"
                           y3="2.21197"
                           yFract="0.50001575"
                           z3="8.44474"
                           zFract="0.50148184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25711"
                           xFract="0.6636115"
                           y3="3.69399"
                           yFract="0.83502613"
                           z3="10.52282"
                           zFract="0.62488639"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s20s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03499"
                           xFract="0.01011398"
                           y3="0.02888"
                           yFract="0.00652833"
                           z3="4.22449"
                           zFract="0.25086681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32051"
                           xFract="0.33952124"
                           y3="0.71676"
                           yFract="0.16202378"
                           z3="6.31141"
                           zFract="0.37479632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.50747"
                           xFract="0.98605769"
                           y3="4.38118"
                           yFract="0.9903656"
                           z3="16.82541"
                           zFract="0.99915895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00791"
                           xFract="0.16907307"
                           y3="1.50959"
                           yFract="0.34124258"
                           z3="2.08937"
                           zFract="0.124075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04237"
                           xFract="0.01141857"
                           y3="0.02764"
                           yFract="0.00624803"
                           z3="12.59294"
                           zFract="0.74781825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27179"
                           xFract="0.33647235"
                           y3="0.77417"
                           yFract="0.17500129"
                           z3="14.74678"
                           zFract="0.87572173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00872"
                           xFract="0.00299216"
                           y3="0.01137"
                           yFract="0.00257019"
                           z3="8.39759"
                           zFract="0.49868189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03883"
                           xFract="0.17888997"
                           y3="1.51549"
                           yFract="0.34257628"
                           z3="10.49952"
                           zFract="0.62350275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.21575"
                           xFract="0.00597156"
                           y3="2.15857"
                           yFract="0.48794414"
                           z3="4.19272"
                           zFract="0.24898019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00818"
                           xFract="0.33904233"
                           y3="2.98554"
                           yFract="0.67488084"
                           z3="6.31524"
                           zFract="0.37502376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.81126"
                           xFract="0.99499973"
                           y3="2.20207"
                           yFract="0.49777841"
                           z3="16.80837"
                           zFract="0.99814705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2612"
                           xFract="0.1732395"
                           y3="3.71721"
                           yFract="0.84027445"
                           z3="2.06308"
                           zFract="0.1225138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.25853"
                           xFract="0.00212226"
                           y3="2.19861"
                           yFract="0.49699516"
                           z3="12.68268"
                           zFract="0.75314737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01134"
                           xFract="0.33079752"
                           y3="2.90712"
                           yFract="0.65715402"
                           z3="14.74779"
                           zFract="0.87578171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83019"
                           xFract="0.99316167"
                           y3="2.15302"
                           yFract="0.48669067"
                           z3="8.45244"
                           zFract="0.5019391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28754"
                           xFract="0.16766034"
                           y3="3.71347"
                           yFract="0.83942902"
                           z3="10.54539"
                           zFract="0.62622669"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03707"
                           xFract="0.49064233"
                           y3="4.40521"
                           yFract="0.99579701"
                           z3="4.20696"
                           zFract="0.24982581"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82046"
                           xFract="0.83125176"
                           y3="0.73736"
                           yFract="0.16668095"
                           z3="6.3208"
                           zFract="0.37535394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.07774"
                           xFract="0.484385"
                           y3="4.42029"
                           yFract="0.99920584"
                           z3="0.05171"
                           zFract="0.00307074"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57375"
                           xFract="0.66318565"
                           y3="1.40974"
                           yFract="0.31867207"
                           z3="2.12648"
                           zFract="0.12627874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0206"
                           xFract="0.50158623"
                           y3="4.40215"
                           yFract="0.99510531"
                           z3="12.67042"
                           zFract="0.75241932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82763"
                           xFract="0.8386412"
                           y3="0.79032"
                           yFract="0.17865255"
                           z3="14.73086"
                           zFract="0.87477634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5427"
                           xFract="0.498924"
                           y3="0.0102"
                           yFract="0.00230627"
                           z3="8.40945"
                           zFract="0.49938618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50249"
                           xFract="0.65470135"
                           y3="1.4581"
                           yFract="0.32960383"
                           z3="10.49851"
                           zFract="0.62344277"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24959"
                           xFract="0.49714529"
                           y3="2.23419"
                           yFract="0.50503857"
                           z3="4.2295"
                           zFract="0.25116433"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54519"
                           xFract="0.82834277"
                           y3="2.92045"
                           yFract="0.66016782"
                           z3="6.29459"
                           zFract="0.37379748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.25875"
                           xFract="0.49397557"
                           y3="2.19028"
                           yFract="0.49511272"
                           z3="0.01871"
                           zFract="0.00111107"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29777"
                           xFract="0.67577583"
                           y3="3.73119"
                           yFract="0.84343519"
                           z3="2.06455"
                           zFract="0.12260109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.32076"
                           xFract="0.51178428"
                           y3="2.24044"
                           yFract="0.5064514"
                           z3="12.61577"
                           zFract="0.74917399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.54306"
                           xFract="0.82799926"
                           y3="2.9211"
                           yFract="0.66031475"
                           z3="14.72499"
                           zFract="0.87442776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26372"
                           xFract="0.49742829"
                           y3="2.21222"
                           yFract="0.50007226"
                           z3="8.45245"
                           zFract="0.50193969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2508"
                           xFract="0.66270173"
                           y3="3.69687"
                           yFract="0.83567715"
                           z3="10.52217"
                           zFract="0.62484779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s20s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04326"
                           xFract="0.01243371"
                           y3="0.03508"
                           yFract="0.00792984"
                           z3="4.22779"
                           zFract="0.25106278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33035"
                           xFract="0.34092539"
                           y3="0.71214"
                           yFract="0.16097943"
                           z3="6.31072"
                           zFract="0.37475535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.49573"
                           xFract="0.98261559"
                           y3="4.37106"
                           yFract="0.98807797"
                           z3="16.82156"
                           zFract="0.99893032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0094"
                           xFract="0.16975566"
                           y3="1.51821"
                           yFract="0.34319113"
                           z3="2.08542"
                           zFract="0.12384043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05266"
                           xFract="0.01420382"
                           y3="0.03446"
                           yFract="0.00778969"
                           z3="12.58434"
                           zFract="0.74730755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27052"
                           xFract="0.33713585"
                           y3="0.78224"
                           yFract="0.17682551"
                           z3="14.74968"
                           zFract="0.87589395"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01089"
                           xFract="0.00365546"
                           y3="0.01348"
                           yFract="0.00304715"
                           z3="8.3922"
                           zFract="0.49836181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04722"
                           xFract="0.18163895"
                           y3="1.52528"
                           yFract="0.34478931"
                           z3="10.49392"
                           zFract="0.6231702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.20184"
                           xFract="0.00727053"
                           y3="2.14597"
                           yFract="0.48509591"
                           z3="4.18859"
                           zFract="0.24873493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01004"
                           xFract="0.34032083"
                           y3="2.99363"
                           yFract="0.67670959"
                           z3="6.31568"
                           zFract="0.37504989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.80615"
                           xFract="0.9936942"
                           y3="2.19937"
                           yFract="0.49716808"
                           z3="16.80116"
                           zFract="0.99771889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25808"
                           xFract="0.17461886"
                           y3="3.72401"
                           yFract="0.84181159"
                           z3="2.05348"
                           zFract="0.12194371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.25385"
                           xFract="0.00268355"
                           y3="2.19547"
                           yFract="0.49628537"
                           z3="12.69471"
                           zFract="0.75386176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01418"
                           xFract="0.33032271"
                           y3="2.8980"
                           yFract="0.65509244"
                           z3="14.75125"
                           zFract="0.87598718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82978"
                           xFract="0.9915454"
                           y3="2.13943"
                           yFract="0.48361866"
                           z3="8.46015"
                           zFract="0.50239695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29035"
                           xFract="0.16778048"
                           y3="3.7194"
                           yFract="0.84076949"
                           z3="10.55027"
                           zFract="0.62651648"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04557"
                           xFract="0.48847876"
                           y3="4.40079"
                           yFract="0.99479787"
                           z3="4.20612"
                           zFract="0.24977593"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81855"
                           xFract="0.83088802"
                           y3="0.73745"
                           yFract="0.1667013"
                           z3="6.32206"
                           zFract="0.37542876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.09626"
                           xFract="0.48064754"
                           y3="4.4193"
                           yFract="0.99898204"
                           z3="0.06322"
                           zFract="0.00375425"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5783"
                           xFract="0.6624443"
                           y3="1.3953"
                           yFract="0.31540791"
                           z3="2.1319"
                           zFract="0.1266006"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02578"
                           xFract="0.50202273"
                           y3="4.39704"
                           yFract="0.9939502"
                           z3="12.68034"
                           zFract="0.75300841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82667"
                           xFract="0.83977114"
                           y3="0.80198"
                           yFract="0.1812883"
                           z3="14.7302"
                           zFract="0.87473715"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53983"
                           xFract="0.49858142"
                           y3="0.01214"
                           yFract="0.00274481"
                           z3="8.40708"
                           zFract="0.49924544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49089"
                           xFract="0.65200889"
                           y3="1.45437"
                           yFract="0.32876066"
                           z3="10.49279"
                           zFract="0.6231031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24388"
                           xFract="0.49666607"
                           y3="2.23984"
                           yFract="0.50631575"
                           z3="4.23383"
                           zFract="0.25142146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54334"
                           xFract="0.8272143"
                           y3="2.91367"
                           yFract="0.6586352"
                           z3="6.28984"
                           zFract="0.37351541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.25406"
                           xFract="0.49246292"
                           y3="2.18502"
                           yFract="0.4939237"
                           z3="0.02342"
                           zFract="0.00139077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30323"
                           xFract="0.67799191"
                           y3="3.74134"
                           yFract="0.8457296"
                           z3="2.05538"
                           zFract="0.12205654"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3315"
                           xFract="0.51466102"
                           y3="2.24729"
                           yFract="0.50799984"
                           z3="12.61233"
                           zFract="0.74896971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.54033"
                           xFract="0.82680814"
                           y3="2.91529"
                           yFract="0.6590014"
                           z3="14.7226"
                           zFract="0.87428583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26063"
                           xFract="0.49687537"
                           y3="2.21268"
                           yFract="0.50017624"
                           z3="8.45964"
                           zFract="0.50236666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24476"
                           xFract="0.66188212"
                           y3="3.70008"
                           yFract="0.83640277"
                           z3="10.5215"
                           zFract="0.62480801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s20s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05124"
                           xFract="0.0146232"
                           y3="0.04063"
                           yFract="0.00918442"
                           z3="4.23086"
                           zFract="0.25124509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33955"
                           xFract="0.34224155"
                           y3="0.70785"
                           yFract="0.16000968"
                           z3="6.31012"
                           zFract="0.37471972"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.48392"
                           xFract="0.9791971"
                           y3="4.36127"
                           yFract="0.98586494"
                           z3="16.81747"
                           zFract="0.99868744"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01059"
                           xFract="0.17049019"
                           y3="1.52677"
                           yFract="0.34512611"
                           z3="2.08143"
                           zFract="0.12360349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06278"
                           xFract="0.0169524"
                           y3="0.04125"
                           yFract="0.00932457"
                           z3="12.57612"
                           zFract="0.74681942"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26928"
                           xFract="0.3377227"
                           y3="0.78958"
                           yFract="0.17848471"
                           z3="14.75249"
                           zFract="0.87606082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01306"
                           xFract="0.0042645"
                           y3="0.01511"
                           yFract="0.00341562"
                           z3="8.38691"
                           zFract="0.49804767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05476"
                           xFract="0.18419328"
                           y3="1.53482"
                           yFract="0.34694583"
                           z3="10.48877"
                           zFract="0.62286437"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.18884"
                           xFract="0.00844448"
                           y3="2.13384"
                           yFract="0.48235393"
                           z3="4.18456"
                           zFract="0.24849561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0118"
                           xFract="0.34150854"
                           y3="3.00109"
                           yFract="0.67839592"
                           z3="6.31634"
                           zFract="0.37508909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.80094"
                           xFract="0.99235327"
                           y3="2.19653"
                           yFract="0.4965261"
                           z3="16.79434"
                           zFract="0.99731389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25553"
                           xFract="0.1758222"
                           y3="3.73024"
                           yFract="0.84321988"
                           z3="2.04447"
                           zFract="0.12140866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.24912"
                           xFract="0.00326818"
                           y3="2.19245"
                           yFract="0.4956027"
                           z3="12.70596"
                           zFract="0.75452982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01702"
                           xFract="0.32994622"
                           y3="2.88975"
                           yFract="0.65322753"
                           z3="14.75483"
                           zFract="0.87619978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82925"
                           xFract="0.98998588"
                           y3="2.12655"
                           yFract="0.48070713"
                           z3="8.46759"
                           zFract="0.50283876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29326"
                           xFract="0.16782227"
                           y3="3.72481"
                           yFract="0.84199242"
                           z3="10.55496"
                           zFract="0.62679499"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05359"
                           xFract="0.48642272"
                           y3="4.39649"
                           yFract="0.99382585"
                           z3="4.20523"
                           zFract="0.24972308"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81714"
                           xFract="0.83062781"
                           y3="0.73759"
                           yFract="0.16673294"
                           z3="6.32318"
                           zFract="0.37549527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.11422"
                           xFract="0.4770118"
                           y3="4.41824"
                           yFract="0.99874242"
                           z3="0.07379"
                           zFract="0.00438194"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58263"
                           xFract="0.66178647"
                           y3="1.38198"
                           yFract="0.31239693"
                           z3="2.13735"
                           zFract="0.12692424"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.03098"
                           xFract="0.5024835"
                           y3="4.39211"
                           yFract="0.99283577"
                           z3="12.6901"
                           zFract="0.753588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82567"
                           xFract="0.84077683"
                           y3="0.81261"
                           yFract="0.18369121"
                           z3="14.72973"
                           zFract="0.87470924"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53694"
                           xFract="0.49819085"
                           y3="0.01369"
                           yFract="0.00309518"
                           z3="8.40485"
                           zFract="0.49911301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48011"
                           xFract="0.64950522"
                           y3="1.45089"
                           yFract="0.327974"
                           z3="10.48757"
                           zFract="0.62279311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23889"
                           xFract="0.49633231"
                           y3="2.24553"
                           yFract="0.50760197"
                           z3="4.23781"
                           zFract="0.25165781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54172"
                           xFract="0.8261591"
                           y3="2.90714"
                           yFract="0.6571591"
                           z3="6.28528"
                           zFract="0.37324462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.24928"
                           xFract="0.49094282"
                           y3="2.17985"
                           yFract="0.49275502"
                           z3="0.02814"
                           zFract="0.00167106"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30886"
                           xFract="0.6801678"
                           y3="3.75084"
                           yFract="0.84787707"
                           z3="2.04678"
                           zFract="0.12154584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.34214"
                           xFract="0.51749783"
                           y3="2.25396"
                           yFract="0.5095076"
                           z3="12.60891"
                           zFract="0.74876661"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.53762"
                           xFract="0.82570684"
                           y3="2.91024"
                           yFract="0.65785985"
                           z3="14.72024"
                           zFract="0.87414569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2577"
                           xFract="0.49638202"
                           y3="2.21339"
                           yFract="0.50033674"
                           z3="8.46618"
                           zFract="0.50275503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23904"
                           xFract="0.6611715"
                           y3="3.7037"
                           yFract="0.83722107"
                           z3="10.52082"
                           zFract="0.62476763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05888"
                           xFract="0.01666023"
                           y3="0.04542"
                           yFract="0.0102672"
                           z3="4.23368"
                           zFract="0.25141255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3480"
                           xFract="0.34345384"
                           y3="0.70394"
                           yFract="0.15912582"
                           z3="6.30963"
                           zFract="0.37469062"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.47202"
                           xFract="0.9758028"
                           y3="4.35185"
                           yFract="0.98373555"
                           z3="16.81309"
                           zFract="0.99842734"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01143"
                           xFract="0.17128533"
                           y3="1.53526"
                           yFract="0.34704528"
                           z3="2.07738"
                           zFract="0.12336299"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0727"
                           xFract="0.01965731"
                           y3="0.0480"
                           yFract="0.01085041"
                           z3="12.56833"
                           zFract="0.74635681"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26807"
                           xFract="0.33821936"
                           y3="0.79607"
                           yFract="0.17995178"
                           z3="14.7552"
                           zFract="0.87622175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01523"
                           xFract="0.0048125"
                           y3="0.0162"
                           yFract="0.00366201"
                           z3="8.38173"
                           zFract="0.49774006"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06133"
                           xFract="0.18652267"
                           y3="1.54405"
                           yFract="0.34903227"
                           z3="10.48414"
                           zFract="0.62258942"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.17689"
                           xFract="0.00947051"
                           y3="2.12222"
                           yFract="0.47972723"
                           z3="4.18068"
                           zFract="0.2482652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01344"
                           xFract="0.34259026"
                           y3="3.00782"
                           yFract="0.67991724"
                           z3="6.31724"
                           zFract="0.37514253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7956"
                           xFract="0.99096542"
                           y3="2.1935"
                           yFract="0.49584116"
                           z3="16.78798"
                           zFract="0.99693621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25367"
                           xFract="0.17681588"
                           y3="3.73581"
                           yFract="0.84447898"
                           z3="2.03617"
                           zFract="0.12091577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.24431"
                           xFract="0.00388768"
                           y3="2.1896"
                           yFract="0.49495846"
                           z3="12.71635"
                           zFract="0.75514682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01988"
                           xFract="0.32968894"
                           y3="2.88252"
                           yFract="0.65159319"
                           z3="14.75855"
                           zFract="0.87642068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82858"
                           xFract="0.98848824"
                           y3="2.11446"
                           yFract="0.47797419"
                           z3="8.47472"
                           zFract="0.50326217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29631"
                           xFract="0.16777223"
                           y3="3.72965"
                           yFract="0.8430865"
                           z3="10.55942"
                           zFract="0.62705985"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06105"
                           xFract="0.48449326"
                           y3="4.39234"
                           yFract="0.99288775"
                           z3="4.20425"
                           zFract="0.24966488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8163"
                           xFract="0.83048485"
                           y3="0.73778"
                           yFract="0.16677589"
                           z3="6.32413"
                           zFract="0.37555169"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.13153"
                           xFract="0.47349652"
                           y3="4.41712"
                           yFract="0.99848925"
                           z3="0.08326"
                           zFract="0.00494431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58671"
                           xFract="0.66122663"
                           y3="1.36996"
                           yFract="0.30967981"
                           z3="2.14286"
                           zFract="0.12725145"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.03622"
                           xFract="0.50297583"
                           y3="4.38739"
                           yFract="0.99176882"
                           z3="12.6997"
                           zFract="0.75415808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82461"
                           xFract="0.84163854"
                           y3="0.82207"
                           yFract="0.18582964"
                           z3="14.72946"
                           zFract="0.87469321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53401"
                           xFract="0.49774159"
                           y3="0.01479"
                           yFract="0.00334384"
                           z3="8.40278"
                           zFract="0.49899009"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47025"
                           xFract="0.6472133"
                           y3="1.44769"
                           yFract="0.32725064"
                           z3="10.48292"
                           zFract="0.62251698"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23475"
                           xFract="0.49617287"
                           y3="2.25129"
                           yFract="0.50890402"
                           z3="4.2414"
                           zFract="0.251871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54039"
                           xFract="0.82519346"
                           y3="2.9009"
                           yFract="0.65574854"
                           z3="6.28092"
                           zFract="0.37298571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.24441"
                           xFract="0.48941754"
                           y3="2.17479"
                           yFract="0.49161121"
                           z3="0.03288"
                           zFract="0.00195254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31472"
                           xFract="0.68230508"
                           y3="3.7596"
                           yFract="0.84985727"
                           z3="2.03883"
                           zFract="0.12107374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.35269"
                           xFract="0.52029668"
                           y3="2.26045"
                           yFract="0.51097466"
                           z3="12.6055"
                           zFract="0.74856412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.53492"
                           xFract="0.82470696"
                           y3="2.90607"
                           yFract="0.65691722"
                           z3="14.7179"
                           zFract="0.87400673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25495"
                           xFract="0.49595783"
                           y3="2.2144"
                           yFract="0.50056505"
                           z3="8.47195"
                           zFract="0.50309768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23368"
                           xFract="0.6605856"
                           y3="3.7078"
                           yFract="0.83814787"
                           z3="10.52013"
                           zFract="0.62472665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4s9;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06618"
                           xFract="0.01853689"
                           y3="0.04938"
                           yFract="0.01116236"
                           z3="4.23623"
                           zFract="0.25156398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35563"
                           xFract="0.34455306"
                           y3="0.70045"
                           yFract="0.15833691"
                           z3="6.30925"
                           zFract="0.37466805"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.4600"
                           xFract="0.97242909"
                           y3="4.34282"
                           yFract="0.98169431"
                           z3="16.80835"
                           zFract="0.99814586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01189"
                           xFract="0.17214921"
                           y3="1.5437"
                           yFract="0.34895314"
                           z3="2.07325"
                           zFract="0.12311773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08242"
                           xFract="0.02232419"
                           y3="0.05476"
                           yFract="0.01237851"
                           z3="12.56102"
                           zFract="0.74592272"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2669"
                           xFract="0.3386176"
                           y3="0.80162"
                           yFract="0.18120635"
                           z3="14.7578"
                           zFract="0.87637615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01741"
                           xFract="0.00529465"
                           y3="0.01669"
                           yFract="0.00377278"
                           z3="8.37667"
                           zFract="0.49743958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06679"
                           xFract="0.18859973"
                           y3="1.55297"
                           yFract="0.35104864"
                           z3="10.48013"
                           zFract="0.62235129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.16611"
                           xFract="0.0103308"
                           y3="2.11116"
                           yFract="0.47722713"
                           z3="4.17695"
                           zFract="0.2480437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01497"
                           xFract="0.34355776"
                           y3="3.01373"
                           yFract="0.68125319"
                           z3="6.31842"
                           zFract="0.3752126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7901"
                           xFract="0.98952365"
                           y3="2.19027"
                           yFract="0.49511102"
                           z3="16.78212"
                           zFract="0.99658822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25261"
                           xFract="0.17756704"
                           y3="3.74062"
                           yFract="0.84556628"
                           z3="2.02869"
                           zFract="0.12047158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2394"
                           xFract="0.00454937"
                           y3="2.18695"
                           yFract="0.49435943"
                           z3="12.72576"
                           zFract="0.75570563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02276"
                           xFract="0.32956329"
                           y3="2.87642"
                           yFract="0.65021429"
                           z3="14.76245"
                           zFract="0.87665228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82774"
                           xFract="0.98705453"
                           y3="2.10323"
                           yFract="0.47543565"
                           z3="8.48152"
                           zFract="0.50366598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29951"
                           xFract="0.16761936"
                           y3="3.73384"
                           yFract="0.84403365"
                           z3="10.56362"
                           zFract="0.62730926"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0679"
                           xFract="0.48269904"
                           y3="4.38833"
                           yFract="0.99198128"
                           z3="4.2032"
                           zFract="0.24960253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81611"
                           xFract="0.83047591"
                           y3="0.73803"
                           yFract="0.16683241"
                           z3="6.32491"
                           zFract="0.37559801"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.14813"
                           xFract="0.47011345"
                           y3="4.41594"
                           yFract="0.9982225"
                           z3="0.09146"
                           zFract="0.00543125"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59053"
                           xFract="0.66077977"
                           y3="1.35939"
                           yFract="0.30729047"
                           z3="2.14844"
                           zFract="0.12758281"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0415"
                           xFract="0.50350085"
                           y3="4.38289"
                           yFract="0.9907516"
                           z3="12.70914"
                           zFract="0.75471867"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8235"
                           xFract="0.84234126"
                           y3="0.83021"
                           yFract="0.18766968"
                           z3="14.72943"
                           zFract="0.87469142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.53104"
                           xFract="0.49722685"
                           y3="0.01538"
                           yFract="0.00347721"
                           z3="8.4009"
                           zFract="0.49887845"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46143"
                           xFract="0.64516114"
                           y3="1.44481"
                           yFract="0.32659961"
                           z3="10.47892"
                           zFract="0.62227944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23158"
                           xFract="0.49621123"
                           y3="2.25712"
                           yFract="0.51022189"
                           z3="4.24456"
                           zFract="0.25205865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53938"
                           xFract="0.82432437"
                           y3="2.89496"
                           yFract="0.65440581"
                           z3="6.27679"
                           zFract="0.37274045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.23941"
                           xFract="0.48787698"
                           y3="2.16982"
                           yFract="0.49048774"
                           z3="0.03763"
                           zFract="0.00223462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32082"
                           xFract="0.68439667"
                           y3="3.76754"
                           yFract="0.85165211"
                           z3="2.0316"
                           zFract="0.12064439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.36315"
                           xFract="0.52305418"
                           y3="2.26673"
                           yFract="0.51239426"
                           z3="12.6021"
                           zFract="0.74836221"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.53224"
                           xFract="0.82382177"
                           y3="2.90288"
                           yFract="0.65619612"
                           z3="14.71559"
                           zFract="0.87386955"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25239"
                           xFract="0.49560812"
                           y3="2.21574"
                           yFract="0.50086795"
                           z3="8.47685"
                           zFract="0.50338866"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22871"
                           xFract="0.66013822"
                           y3="3.71245"
                           yFract="0.839199"
                           z3="10.51942"
                           zFract="0.62468449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0731"
                           xFract="0.02023518"
                           y3="0.05242"
                           yFract="0.01184955"
                           z3="4.2385"
                           zFract="0.25169878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36237"
                           xFract="0.34553005"
                           y3="0.69742"
                           yFract="0.15765198"
                           z3="6.30899"
                           zFract="0.37465261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.44782"
                           xFract="0.96907153"
                           y3="4.33421"
                           yFract="0.97974802"
                           z3="16.80319"
                           zFract="0.99783944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01193"
                           xFract="0.17308853"
                           y3="1.55208"
                           yFract="0.35084743"
                           z3="2.06905"
                           zFract="0.12286832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09194"
                           xFract="0.02495305"
                           y3="0.06153"
                           yFract="0.01390887"
                           z3="12.55425"
                           zFract="0.74552069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26576"
                           xFract="0.33890418"
                           y3="0.80613"
                           yFract="0.18222584"
                           z3="14.76029"
                           zFract="0.87652401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01961"
                           xFract="0.00570499"
                           y3="0.01651"
                           yFract="0.00373209"
                           z3="8.37172"
                           zFract="0.49714563"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07103"
                           xFract="0.19039953"
                           y3="1.56155"
                           yFract="0.35298815"
                           z3="10.47679"
                           zFract="0.62215295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1566"
                           xFract="0.01101028"
                           y3="2.1007"
                           yFract="0.47486265"
                           z3="4.17339"
                           zFract="0.24783229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01637"
                           xFract="0.34439808"
                           y3="3.01874"
                           yFract="0.6823857"
                           z3="6.31988"
                           zFract="0.3752993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78439"
                           xFract="0.98801589"
                           y3="2.18682"
                           yFract="0.49433115"
                           z3="16.77682"
                           zFract="0.99627349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25245"
                           xFract="0.17804707"
                           y3="3.74459"
                           yFract="0.8464637"
                           z3="2.02214"
                           zFract="0.12008262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.23434"
                           xFract="0.00526529"
                           y3="2.18452"
                           yFract="0.49381013"
                           z3="12.73413"
                           zFract="0.75620267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02566"
                           xFract="0.32958057"
                           y3="2.87155"
                           yFract="0.64911343"
                           z3="14.76656"
                           zFract="0.87689635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82672"
                           xFract="0.98569069"
                           y3="2.09293"
                           yFract="0.47310734"
                           z3="8.48796"
                           zFract="0.50404841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30287"
                           xFract="0.16735379"
                           y3="3.73731"
                           yFract="0.84481804"
                           z3="10.56752"
                           zFract="0.62754086"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07406"
                           xFract="0.48105572"
                           y3="4.38446"
                           yFract="0.99110647"
                           z3="4.20205"
                           zFract="0.24953424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81663"
                           xFract="0.83061161"
                           y3="0.73833"
                           yFract="0.16690022"
                           z3="6.3255"
                           zFract="0.37563304"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.16398"
                           xFract="0.4668693"
                           y3="4.41469"
                           yFract="0.99793994"
                           z3="0.09825"
                           zFract="0.00583447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59405"
                           xFract="0.66045277"
                           y3="1.3504"
                           yFract="0.30525828"
                           z3="2.15412"
                           zFract="0.12792011"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.04687"
                           xFract="0.50406949"
                           y3="4.37862"
                           yFract="0.98978637"
                           z3="12.71842"
                           zFract="0.75526975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82232"
                           xFract="0.84286753"
                           y3="0.83691"
                           yFract="0.18918422"
                           z3="14.72967"
                           zFract="0.87470568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52803"
                           xFract="0.49664099"
                           y3="0.01541"
                           yFract="0.00348399"
                           z3="8.39922"
                           zFract="0.49877868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45371"
                           xFract="0.64336275"
                           y3="1.44227"
                           yFract="0.32602545"
                           z3="10.4756"
                           zFract="0.62208229"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22945"
                           xFract="0.49646223"
                           y3="2.26303"
                           yFract="0.51155784"
                           z3="4.24725"
                           zFract="0.25221839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53872"
                           xFract="0.82356222"
                           y3="2.88936"
                           yFract="0.65313993"
                           z3="6.2729"
                           zFract="0.37250945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.23425"
                           xFract="0.48631753"
                           y3="2.16496"
                           yFract="0.48938914"
                           z3="0.04241"
                           zFract="0.00251847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32719"
                           xFract="0.68644052"
                           y3="3.77459"
                           yFract="0.85324576"
                           z3="2.02516"
                           zFract="0.12026196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.37355"
                           xFract="0.52577846"
                           y3="2.27282"
                           yFract="0.5137709"
                           z3="12.59868"
                           zFract="0.74815912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.52957"
                           xFract="0.82306059"
                           y3="2.90077"
                           yFract="0.65571916"
                           z3="14.71329"
                           zFract="0.87373297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25006"
                           xFract="0.49534752"
                           y3="2.21747"
                           yFract="0.50125902"
                           z3="8.48078"
                           zFract="0.50362204"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22418"
                           xFract="0.65984931"
                           y3="3.71774"
                           yFract="0.84039481"
                           z3="10.51869"
                           zFract="0.62464114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s2s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s15s18s25;s4s19s20;s4s12s17s19s25s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07965"
                           xFract="0.02174801"
                           y3="0.05446"
                           yFract="0.01231069"
                           z3="4.24047"
                           zFract="0.25181577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36814"
                           xFract="0.34637366"
                           y3="0.69489"
                           yFract="0.15708008"
                           z3="6.30885"
                           zFract="0.3746443"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.43544"
                           xFract="0.96572341"
                           y3="4.32603"
                           yFract="0.97789893"
                           z3="16.79754"
                           zFract="0.99750392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01153"
                           xFract="0.1741106"
                           y3="1.56043"
                           yFract="0.35273495"
                           z3="2.06477"
                           zFract="0.12261415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10127"
                           xFract="0.02755263"
                           y3="0.06837"
                           yFract="0.01545505"
                           z3="12.54803"
                           zFract="0.74515132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26466"
                           xFract="0.33907312"
                           y3="0.80953"
                           yFract="0.18299441"
                           z3="14.76266"
                           zFract="0.87666475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02183"
                           xFract="0.006039"
                           y3="0.01562"
                           yFract="0.0035309"
                           z3="8.3669"
                           zFract="0.49685939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07394"
                           xFract="0.1918994"
                           y3="1.56978"
                           yFract="0.35484854"
                           z3="10.4742"
                           zFract="0.62199915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14845"
                           xFract="0.01149247"
                           y3="2.09085"
                           yFract="0.47263606"
                           z3="4.17002"
                           zFract="0.24763217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01764"
                           xFract="0.34510445"
                           y3="3.02279"
                           yFract="0.6833012"
                           z3="6.32166"
                           zFract="0.37540501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77843"
                           xFract="0.98642981"
                           y3="2.18311"
                           yFract="0.4934925"
                           z3="16.77211"
                           zFract="0.99599379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2533"
                           xFract="0.1782254"
                           y3="3.74764"
                           yFract="0.84715315"
                           z3="2.01665"
                           zFract="0.1197566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2291"
                           xFract="0.0060447"
                           y3="2.18234"
                           yFract="0.49331734"
                           z3="12.74139"
                           zFract="0.7566338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02859"
                           xFract="0.32975631"
                           y3="2.86803"
                           yFract="0.64831773"
                           z3="14.77091"
                           zFract="0.87715467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82549"
                           xFract="0.98439537"
                           y3="2.0836"
                           yFract="0.47099829"
                           z3="8.49404"
                           zFract="0.50440947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30641"
                           xFract="0.16696595"
                           y3="3.74001"
                           yFract="0.84542838"
                           z3="10.57108"
                           zFract="0.62775226"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07949"
                           xFract="0.47957"
                           y3="4.38072"
                           yFract="0.99026104"
                           z3="4.2008"
                           zFract="0.24946001"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81795"
                           xFract="0.83091297"
                           y3="0.73871"
                           yFract="0.16698612"
                           z3="6.32587"
                           zFract="0.37565501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.17903"
                           xFract="0.46377385"
                           y3="4.41337"
                           yFract="0.99764155"
                           z3="0.10349"
                           zFract="0.00614564"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59729"
                           xFract="0.66026196"
                           y3="1.3431"
                           yFract="0.30360811"
                           z3="2.15991"
                           zFract="0.12826394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.05233"
                           xFract="0.50468401"
                           y3="4.3746"
                           yFract="0.98887765"
                           z3="12.72754"
                           zFract="0.75581133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82107"
                           xFract="0.8432049"
                           y3="0.84206"
                           yFract="0.19034837"
                           z3="14.73019"
                           zFract="0.87473656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52496"
                           xFract="0.49597557"
                           y3="0.01484"
                           yFract="0.00335514"
                           z3="8.39778"
                           zFract="0.49869317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44718"
                           xFract="0.64183688"
                           y3="1.44008"
                           yFract="0.3255304"
                           z3="10.47301"
                           zFract="0.62192848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22847"
                           xFract="0.4969508"
                           y3="2.26905"
                           yFract="0.51291866"
                           z3="4.24944"
                           zFract="0.25234844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53844"
                           xFract="0.82291403"
                           y3="2.88411"
                           yFract="0.65195317"
                           z3="6.26926"
                           zFract="0.37229329"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.22891"
                           xFract="0.48473302"
                           y3="2.16019"
                           yFract="0.48831088"
                           z3="0.0472"
                           zFract="0.00280292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33386"
                           xFract="0.68843572"
                           y3="3.78069"
                           yFract="0.85462467"
                           z3="2.01954"
                           zFract="0.11992822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.38392"
                           xFract="0.52847313"
                           y3="2.2787"
                           yFract="0.51510008"
                           z3="12.59524"
                           zFract="0.74795484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.52693"
                           xFract="0.82243527"
                           y3="2.89981"
                           yFract="0.65550215"
                           z3="14.71101"
                           zFract="0.87359757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24797"
                           xFract="0.49518025"
                           y3="2.21961"
                           yFract="0.50174276"
                           z3="8.48366"
                           zFract="0.50379306"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2201"
                           xFract="0.65972648"
                           y3="3.72372"
                           yFract="0.84174658"
                           z3="10.51794"
                           zFract="0.6245966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s17s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0858"
                           xFract="0.02306386"
                           y3="0.05545"
                           yFract="0.01253448"
                           z3="4.24211"
                           zFract="0.25191316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3729"
                           xFract="0.34707945"
                           y3="0.69289"
                           yFract="0.15662798"
                           z3="6.30882"
                           zFract="0.37464252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.42279"
                           xFract="0.96237218"
                           y3="4.31829"
                           yFract="0.9761493"
                           z3="16.79132"
                           zFract="0.99713455"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01067"
                           xFract="0.17522046"
                           y3="1.56876"
                           yFract="0.35461795"
                           z3="2.0604"
                           zFract="0.12235465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11044"
                           xFract="0.03013218"
                           y3="0.07531"
                           yFract="0.01702384"
                           z3="12.54243"
                           zFract="0.74481877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26361"
                           xFract="0.33911735"
                           y3="0.81174"
                           yFract="0.18349398"
                           z3="14.7649"
                           zFract="0.87679777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02409"
                           xFract="0.00629267"
                           y3="0.01395"
                           yFract="0.0031534"
                           z3="8.36219"
                           zFract="0.4965797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07545"
                           xFract="0.1930879"
                           y3="1.57768"
                           yFract="0.35663433"
                           z3="10.47241"
                           zFract="0.62189285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14175"
                           xFract="0.01176313"
                           y3="2.08164"
                           yFract="0.47055414"
                           z3="4.16686"
                           zFract="0.24744452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01879"
                           xFract="0.34566866"
                           y3="3.02579"
                           yFract="0.68397935"
                           z3="6.32377"
                           zFract="0.37553031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77216"
                           xFract="0.98475027"
                           y3="2.17911"
                           yFract="0.4925883"
                           z3="16.76805"
                           zFract="0.99575269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25525"
                           xFract="0.17807762"
                           y3="3.74971"
                           yFract="0.84762107"
                           z3="2.01232"
                           zFract="0.11949947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.22364"
                           xFract="0.00689996"
                           y3="2.18045"
                           yFract="0.49289011"
                           z3="12.74748"
                           zFract="0.75699545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03155"
                           xFract="0.33009729"
                           y3="2.86592"
                           yFract="0.64784077"
                           z3="14.77554"
                           zFract="0.87742962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82403"
                           xFract="0.98316806"
                           y3="2.07527"
                           yFract="0.4691153"
                           z3="8.49973"
                           zFract="0.50474736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31016"
                           xFract="0.16644319"
                           y3="3.74188"
                           yFract="0.84585109"
                           z3="10.57428"
                           zFract="0.62794229"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08413"
                           xFract="0.4782525"
                           y3="4.3771"
                           yFract="0.98944274"
                           z3="4.19946"
                           zFract="0.24938043"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82011"
                           xFract="0.83138442"
                           y3="0.73914"
                           yFract="0.16708332"
                           z3="6.32601"
                           zFract="0.37566333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.19327"
                           xFract="0.46082905"
                           y3="4.41198"
                           yFract="0.99732734"
                           z3="0.10705"
                           zFract="0.00635705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60021"
                           xFract="0.66021083"
                           y3="1.33759"
                           yFract="0.30236258"
                           z3="2.16583"
                           zFract="0.12861549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.05792"
                           xFract="0.50535223"
                           y3="4.37083"
                           yFract="0.98802544"
                           z3="12.73653"
                           zFract="0.75634519"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81974"
                           xFract="0.84334238"
                           y3="0.84558"
                           yFract="0.19114407"
                           z3="14.73101"
                           zFract="0.87478525"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52181"
                           xFract="0.49522102"
                           y3="0.01362"
                           yFract="0.00307936"
                           z3="8.39659"
                           zFract="0.4986225"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44187"
                           xFract="0.64059393"
                           y3="1.43828"
                           yFract="0.3251235"
                           z3="10.47119"
                           zFract="0.6218204"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22872"
                           xFract="0.49769484"
                           y3="2.2752"
                           yFract="0.51430887"
                           z3="4.2511"
                           zFract="0.25244702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53859"
                           xFract="0.82239183"
                           y3="2.87923"
                           yFract="0.65085004"
                           z3="6.26588"
                           zFract="0.37209257"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.22335"
                           xFract="0.48311448"
                           y3="2.1555"
                           yFract="0.4872507"
                           z3="0.05202"
                           zFract="0.00308915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34085"
                           xFract="0.69038281"
                           y3="3.78581"
                           yFract="0.85578204"
                           z3="2.0148"
                           zFract="0.11964674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3943"
                           xFract="0.53114828"
                           y3="2.28439"
                           yFract="0.5163863"
                           z3="12.59176"
                           zFract="0.74774818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.52431"
                           xFract="0.82195175"
                           y3="2.90007"
                           yFract="0.65556092"
                           z3="14.70873"
                           zFract="0.87346218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24613"
                           xFract="0.49511278"
                           y3="2.2222"
                           yFract="0.50232823"
                           z3="8.48541"
                           zFract="0.50389698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21649"
                           xFract="0.65978269"
                           y3="3.73047"
                           yFract="0.84327242"
                           z3="10.51717"
                           zFract="0.62455088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s17s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09156"
                           xFract="0.02417338"
                           y3="0.05529"
                           yFract="0.01249832"
                           z3="4.24342"
                           zFract="0.25199095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37659"
                           xFract="0.34764133"
                           y3="0.69147"
                           yFract="0.15630699"
                           z3="6.30891"
                           zFract="0.37464786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.40982"
                           xFract="0.95900915"
                           y3="4.3110"
                           yFract="0.9745014"
                           z3="16.78446"
                           zFract="0.99672718"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00932"
                           xFract="0.17642624"
                           y3="1.57709"
                           yFract="0.35650094"
                           z3="2.05594"
                           zFract="0.12208979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11947"
                           xFract="0.03270242"
                           y3="0.08241"
                           yFract="0.01862879"
                           z3="12.53747"
                           zFract="0.74452423"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26258"
                           xFract="0.33902535"
                           y3="0.81271"
                           yFract="0.18371324"
                           z3="14.76701"
                           zFract="0.87692307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02638"
                           xFract="0.00645954"
                           y3="0.01146"
                           yFract="0.00259054"
                           z3="8.35759"
                           zFract="0.49630653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07548"
                           xFract="0.19394825"
                           y3="1.58524"
                           yFract="0.35834327"
                           z3="10.47148"
                           zFract="0.62183762"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13655"
                           xFract="0.01181248"
                           y3="2.07307"
                           yFract="0.46861689"
                           z3="4.16393"
                           zFract="0.24727052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01982"
                           xFract="0.34608731"
                           y3="3.02771"
                           yFract="0.68441337"
                           z3="6.32623"
                           zFract="0.37567639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76553"
                           xFract="0.98296521"
                           y3="2.1748"
                           yFract="0.49161403"
                           z3="16.76467"
                           zFract="0.99555197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25839"
                           xFract="0.1775782"
                           y3="3.75073"
                           yFract="0.84785164"
                           z3="2.00925"
                           zFract="0.11931716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.21789"
                           xFract="0.00784816"
                           y3="2.17888"
                           yFract="0.49253521"
                           z3="12.75236"
                           zFract="0.75728524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03454"
                           xFract="0.33061256"
                           y3="2.8653"
                           yFract="0.64770062"
                           z3="14.78049"
                           zFract="0.87772357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82232"
                           xFract="0.98200709"
                           y3="2.06796"
                           yFract="0.46746287"
                           z3="8.50502"
                           zFract="0.5050615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31414"
                           xFract="0.16577707"
                           y3="3.74288"
                           yFract="0.84607714"
                           z3="10.57708"
                           zFract="0.62810857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08793"
                           xFract="0.47711188"
                           y3="4.37359"
                           yFract="0.98864931"
                           z3="4.19801"
                           zFract="0.24929433"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8232"
                           xFract="0.83204472"
                           y3="0.73963"
                           yFract="0.16719409"
                           z3="6.32592"
                           zFract="0.37565798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.20669"
                           xFract="0.45803687"
                           y3="4.41052"
                           yFract="0.9969973"
                           z3="0.10882"
                           zFract="0.00646216"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60281"
                           xFract="0.66030841"
                           y3="1.33395"
                           yFract="0.30153976"
                           z3="2.17189"
                           zFract="0.12897536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.06368"
                           xFract="0.50608311"
                           y3="4.36732"
                           yFract="0.98723201"
                           z3="12.7454"
                           zFract="0.75687193"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81831"
                           xFract="0.84326589"
                           y3="0.84738"
                           yFract="0.19155096"
                           z3="14.73215"
                           zFract="0.87485295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51858"
                           xFract="0.49437169"
                           y3="0.0117"
                           yFract="0.00264534"
                           z3="8.39568"
                           zFract="0.49856846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43784"
                           xFract="0.63964563"
                           y3="1.43687"
                           yFract="0.32480477"
                           z3="10.47018"
                           zFract="0.62176042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23027"
                           xFract="0.49870694"
                           y3="2.28147"
                           yFract="0.5157262"
                           z3="4.25221"
                           zFract="0.25251294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5392"
                           xFract="0.82200037"
                           y3="2.87471"
                           yFract="0.6498283"
                           z3="6.26276"
                           zFract="0.37190729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.21752"
                           xFract="0.48145099"
                           y3="2.15088"
                           yFract="0.48620635"
                           z3="0.05684"
                           zFract="0.00337538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34818"
                           xFract="0.69228116"
                           y3="3.78991"
                           yFract="0.85670885"
                           z3="2.01099"
                           zFract="0.11942049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.40474"
                           xFract="0.5338137"
                           y3="2.28989"
                           yFract="0.51762958"
                           z3="12.58821"
                           zFract="0.74753737"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.52173"
                           xFract="0.82162413"
                           y3="2.90164"
                           yFract="0.65591582"
                           z3="14.70643"
                           zFract="0.87332559"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24456"
                           xFract="0.49515128"
                           y3="2.22526"
                           yFract="0.50301994"
                           z3="8.48596"
                           zFract="0.50392965"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21337"
                           xFract="0.66003089"
                           y3="3.73807"
                           yFract="0.8449904"
                           z3="10.51638"
                           zFract="0.62450396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s17s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09692"
                           xFract="0.02507123"
                           y3="0.05395"
                           yFract="0.01219541"
                           z3="4.24437"
                           zFract="0.25204737"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37918"
                           xFract="0.34805568"
                           y3="0.69065"
                           yFract="0.15612163"
                           z3="6.3091"
                           zFract="0.37465915"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.39648"
                           xFract="0.95562456"
                           y3="4.30416"
                           yFract="0.97295521"
                           z3="16.7769"
                           zFract="0.99627824"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00746"
                           xFract="0.17773638"
                           y3="1.58546"
                           yFract="0.35839298"
                           z3="2.05141"
                           zFract="0.12182079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12839"
                           xFract="0.03527372"
                           y3="0.08971"
                           yFract="0.02027896"
                           z3="12.5332"
                           zFract="0.74427066"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26158"
                           xFract="0.33879116"
                           y3="0.81237"
                           yFract="0.18363639"
                           z3="14.76899"
                           zFract="0.87704065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02872"
                           xFract="0.00653787"
                           y3="0.0081"
                           yFract="0.00183101"
                           z3="8.3531"
                           zFract="0.4960399"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07395"
                           xFract="0.19447042"
                           y3="1.59251"
                           yFract="0.35998665"
                           z3="10.47147"
                           zFract="0.62183703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13293"
                           xFract="0.01162712"
                           y3="2.06516"
                           yFract="0.46682884"
                           z3="4.16125"
                           zFract="0.24711137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02073"
                           xFract="0.34634909"
                           y3="3.02845"
                           yFract="0.68458065"
                           z3="6.32904"
                           zFract="0.37584326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75846"
                           xFract="0.98105445"
                           y3="2.17014"
                           yFract="0.49056063"
                           z3="16.76201"
                           zFract="0.99539401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2628"
                           xFract="0.17670697"
                           y3="3.75066"
                           yFract="0.84783582"
                           z3="2.00754"
                           zFract="0.11921561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2118"
                           xFract="0.00890022"
                           y3="2.17764"
                           yFract="0.49225491"
                           z3="12.75598"
                           zFract="0.75750021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03755"
                           xFract="0.33130918"
                           y3="2.86625"
                           yFract="0.64791537"
                           z3="14.78581"
                           zFract="0.87803949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82032"
                           xFract="0.98090915"
                           y3="2.06171"
                           yFract="0.46605006"
                           z3="8.50989"
                           zFract="0.5053507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31836"
                           xFract="0.16496224"
                           y3="3.74298"
                           yFract="0.84609974"
                           z3="10.57944"
                           zFract="0.62824871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09083"
                           xFract="0.47615649"
                           y3="4.37016"
                           yFract="0.98787395"
                           z3="4.19645"
                           zFract="0.24920169"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82727"
                           xFract="0.83290139"
                           y3="0.74016"
                           yFract="0.16731389"
                           z3="6.32558"
                           zFract="0.37563779"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.21929"
                           xFract="0.45539392"
                           y3="4.40896"
                           yFract="0.99664466"
                           z3="0.1087"
                           zFract="0.00645503"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60507"
                           xFract="0.66055982"
                           y3="1.33226"
                           yFract="0.30115774"
                           z3="2.17811"
                           zFract="0.12934473"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.06964"
                           xFract="0.50688141"
                           y3="4.36406"
                           yFract="0.98649509"
                           z3="12.75417"
                           zFract="0.75739272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81677"
                           xFract="0.84296667"
                           y3="0.8474"
                           yFract="0.19155548"
                           z3="14.73364"
                           zFract="0.87494143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51524"
                           xFract="0.49341945"
                           y3="0.00906"
                           yFract="0.00204857"
                           z3="8.39506"
                           zFract="0.49853165"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43511"
                           xFract="0.6389993"
                           y3="1.43588"
                           yFract="0.32458098"
                           z3="10.47001"
                           zFract="0.62175033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2332"
                           xFract="0.50000616"
                           y3="2.28789"
                           yFract="0.51717744"
                           z3="4.25271"
                           zFract="0.25254263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54032"
                           xFract="0.82175283"
                           y3="2.87058"
                           yFract="0.64889471"
                           z3="6.25993"
                           zFract="0.37173924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.21138"
                           xFract="0.47973134"
                           y3="2.1463"
                           yFract="0.48517104"
                           z3="0.06167"
                           zFract="0.00366221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35585"
                           xFract="0.69412854"
                           y3="3.79297"
                           yFract="0.85740057"
                           z3="2.00815"
                           zFract="0.11925184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.41529"
                           xFract="0.5364837"
                           y3="2.29524"
                           yFract="0.51883895"
                           z3="12.58458"
                           zFract="0.7473218"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51919"
                           xFract="0.82145579"
                           y3="2.90455"
                           yFract="0.65657362"
                           z3="14.70409"
                           zFract="0.87318663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24325"
                           xFract="0.49529833"
                           y3="2.22883"
                           yFract="0.50382694"
                           z3="8.48525"
                           zFract="0.50388748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21077"
                           xFract="0.66048601"
                           y3="3.7466"
                           yFract="0.8469186"
                           z3="10.51556"
                           zFract="0.62445527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s17s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10187"
                           xFract="0.0257464"
                           y3="0.05135"
                           yFract="0.01160768"
                           z3="4.24494"
                           zFract="0.25208122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38061"
                           xFract="0.34831641"
                           y3="0.69048"
                           yFract="0.1560832"
                           z3="6.3094"
                           zFract="0.37467696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.38266"
                           xFract="0.95219573"
                           y3="4.29776"
                           yFract="0.97150849"
                           z3="16.76854"
                           zFract="0.99578179"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00508"
                           xFract="0.1791551"
                           y3="1.59389"
                           yFract="0.36029858"
                           z3="2.04682"
                           zFract="0.12154821"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13724"
                           xFract="0.03786184"
                           y3="0.09728"
                           yFract="0.02199016"
                           z3="12.52967"
                           zFract="0.74406103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26061"
                           xFract="0.33841025"
                           y3="0.81068"
                           yFract="0.18325436"
                           z3="14.77082"
                           zFract="0.87714932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03111"
                           xFract="0.006522"
                           y3="0.00382"
                           yFract="0.00086352"
                           z3="8.34871"
                           zFract="0.4957792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0708"
                           xFract="0.19464494"
                           y3="1.59951"
                           yFract="0.361569"
                           z3="10.47244"
                           zFract="0.62189463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13093"
                           xFract="0.01119696"
                           y3="2.05789"
                           yFract="0.46518546"
                           z3="4.15883"
                           zFract="0.24696766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02153"
                           xFract="0.34645145"
                           y3="3.02797"
                           yFract="0.68447214"
                           z3="6.33222"
                           zFract="0.3760321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75085"
                           xFract="0.97899504"
                           y3="2.1651"
                           yFract="0.48942134"
                           z3="16.76012"
                           zFract="0.99528177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26856"
                           xFract="0.1754426"
                           y3="3.74945"
                           yFract="0.8475623"
                           z3="2.00728"
                           zFract="0.11920017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2053"
                           xFract="0.01007549"
                           y3="2.17678"
                           yFract="0.49206051"
                           z3="12.75831"
                           zFract="0.75763857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04057"
                           xFract="0.33219087"
                           y3="2.86882"
                           yFract="0.64849631"
                           z3="14.79156"
                           zFract="0.87838095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81802"
                           xFract="0.97987455"
                           y3="2.05654"
                           yFract="0.46488138"
                           z3="8.51432"
                           zFract="0.50561377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32285"
                           xFract="0.16398493"
                           y3="3.74211"
                           yFract="0.84590308"
                           z3="10.58132"
                           zFract="0.62836035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09276"
                           xFract="0.47539777"
                           y3="4.36679"
                           yFract="0.98711217"
                           z3="4.19478"
                           zFract="0.24910252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83238"
                           xFract="0.83396617"
                           y3="0.74073"
                           yFract="0.16744274"
                           z3="6.32498"
                           zFract="0.37560216"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.23109"
                           xFract="0.45289514"
                           y3="4.40729"
                           yFract="0.99626715"
                           z3="0.10659"
                           zFract="0.00632973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60698"
                           xFract="0.66097103"
                           y3="1.33259"
                           yFract="0.30123233"
                           z3="2.18447"
                           zFract="0.12972241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.07586"
                           xFract="0.50775999"
                           y3="4.36106"
                           yFract="0.98581694"
                           z3="12.76285"
                           zFract="0.75790818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81512"
                           xFract="0.84243908"
                           y3="0.84559"
                           yFract="0.19114633"
                           z3="14.73547"
                           zFract="0.8750501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51178"
                           xFract="0.49235669"
                           y3="0.00565"
                           yFract="0.00127774"
                           z3="8.39476"
                           zFract="0.49851383"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43371"
                           xFract="0.63866532"
                           y3="1.43535"
                           yFract="0.32446118"
                           z3="10.47072"
                           zFract="0.62179249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23758"
                           xFract="0.50160505"
                           y3="2.29445"
                           yFract="0.51866033"
                           z3="4.25258"
                           zFract="0.25253491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54199"
                           xFract="0.82165818"
                           y3="2.86685"
                           yFract="0.64805155"
                           z3="6.25738"
                           zFract="0.37158781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.20489"
                           xFract="0.47794657"
                           y3="2.14175"
                           yFract="0.48414251"
                           z3="0.06648"
                           zFract="0.00394784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.36385"
                           xFract="0.69591958"
                           y3="3.79496"
                           yFract="0.85785041"
                           z3="2.00635"
                           zFract="0.11914495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.42603"
                           xFract="0.53917282"
                           y3="2.30043"
                           yFract="0.52001215"
                           z3="12.58084"
                           zFract="0.74709971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51673"
                           xFract="0.8214636"
                           y3="2.90888"
                           yFract="0.65755242"
                           z3="14.70167"
                           zFract="0.87304293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24223"
                           xFract="0.49555979"
                           y3="2.23291"
                           yFract="0.50474922"
                           z3="8.48322"
                           zFract="0.50376693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20871"
                           xFract="0.66115986"
                           y3="3.75613"
                           yFract="0.84907286"
                           z3="10.51471"
                           zFract="0.62440479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1;;s5;s2;s5s7;s1s4;s9;s3;s4;s5s8;s6s13;;s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s7s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10639"
                           xFract="0.0261882"
                           y3="0.04743"
                           yFract="0.01072157"
                           z3="4.2451"
                           zFract="0.25209072"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38087"
                           xFract="0.34842382"
                           y3="0.69098"
                           yFract="0.15619622"
                           z3="6.3098"
                           zFract="0.37470071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.36831"
                           xFract="0.94871513"
                           y3="4.29182"
                           yFract="0.97016575"
                           z3="16.75933"
                           zFract="0.99523486"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00216"
                           xFract="0.18068745"
                           y3="1.60239"
                           yFract="0.36222"
                           z3="2.0422"
                           zFract="0.12127386"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14607"
                           xFract="0.04048334"
                           y3="0.10518"
                           yFract="0.02377595"
                           z3="12.52694"
                           zFract="0.74389891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25965"
                           xFract="0.3378742"
                           y3="0.8076"
                           yFract="0.18255813"
                           z3="14.77249"
                           zFract="0.8772485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.52053"
                           xFract="0.00640668"
                           y3="4.42236"
                           yFract="0.99967322"
                           z3="8.34443"
                           zFract="0.49552504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06598"
                           xFract="0.19446427"
                           y3="1.60626"
                           yFract="0.36309483"
                           z3="10.47444"
                           zFract="0.6220134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1306"
                           xFract="0.0105156"
                           y3="2.05129"
                           yFract="0.46369353"
                           z3="4.1567"
                           zFract="0.24684118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02223"
                           xFract="0.34638617"
                           y3="3.02618"
                           yFract="0.68406751"
                           z3="6.33578"
                           zFract="0.37624351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74263"
                           xFract="0.97676873"
                           y3="2.15964"
                           yFract="0.4881871"
                           z3="16.75905"
                           zFract="0.99521823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27571"
                           xFract="0.17377275"
                           y3="3.74706"
                           yFract="0.84702204"
                           z3="2.00853"
                           zFract="0.1192744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.1983"
                           xFract="0.01139272"
                           y3="2.17631"
                           yFract="0.49195427"
                           z3="12.75931"
                           zFract="0.75769796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04357"
                           xFract="0.33325965"
                           y3="2.87308"
                           yFract="0.64945929"
                           z3="14.79781"
                           zFract="0.8787521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81538"
                           xFract="0.97889546"
                           y3="2.05245"
                           yFract="0.46395684"
                           z3="8.51828"
                           zFract="0.50584893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32763"
                           xFract="0.16283781"
                           y3="3.74024"
                           yFract="0.84548036"
                           z3="10.58266"
                           zFract="0.62843993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09364"
                           xFract="0.47484912"
                           y3="4.36346"
                           yFract="0.98635942"
                           z3="4.1930"
                           zFract="0.24899681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83861"
                           xFract="0.83525134"
                           y3="0.74131"
                           yFract="0.16757385"
                           z3="6.3241"
                           zFract="0.3755499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.24211"
                           xFract="0.45052984"
                           y3="4.40545"
                           yFract="0.99585122"
                           z3="0.10243"
                           zFract="0.0060827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6085"
                           xFract="0.66153872"
                           y3="1.33498"
                           yFract="0.30177259"
                           z3="2.19097"
                           zFract="0.13010841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.08237"
                           xFract="0.50872473"
                           y3="4.35832"
                           yFract="0.98519756"
                           z3="12.77144"
                           zFract="0.75841828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81333"
                           xFract="0.84167273"
                           y3="0.84191"
                           yFract="0.19031446"
                           z3="14.73766"
                           zFract="0.87518015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.50818"
                           xFract="0.49117384"
                           y3="0.00142"
                           yFract="0.00032154"
                           z3="8.39481"
                           zFract="0.4985168"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43364"
                           xFract="0.63864484"
                           y3="1.43529"
                           yFract="0.32444761"
                           z3="10.47236"
                           zFract="0.62188988"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24348"
                           xFract="0.50351846"
                           y3="2.30116"
                           yFract="0.52017713"
                           z3="4.25177"
                           zFract="0.25248681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54429"
                           xFract="0.82173206"
                           y3="2.86352"
                           yFract="0.6472988"
                           z3="6.25515"
                           zFract="0.37145538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.1980"
                           xFract="0.47608574"
                           y3="2.13722"
                           yFract="0.48311851"
                           z3="0.07124"
                           zFract="0.00423051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.37217"
                           xFract="0.69765232"
                           y3="3.79588"
                           yFract="0.85805837"
                           z3="2.00563"
                           zFract="0.11910219"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.43701"
                           xFract="0.54189535"
                           y3="2.3055"
                           yFract="0.52115823"
                           z3="12.57697"
                           zFract="0.74686989"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51436"
                           xFract="0.82165293"
                           y3="2.91466"
                           yFract="0.65885898"
                           z3="14.69914"
                           zFract="0.87289268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2415"
                           xFract="0.49593793"
                           y3="2.23752"
                           yFract="0.50579131"
                           z3="8.47984"
                           zFract="0.50356622"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20721"
                           xFract="0.66206541"
                           y3="3.76674"
                           yFract="0.85147125"
                           z3="10.51381"
                           zFract="0.62435135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s2s15s18;s8s15s23;s1s2s4s9s10s17s20;s2s10s18s25;s4s19s20;s4s12s19s27;s5s6s8s13s14s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11048"
                           xFract="0.0263921"
                           y3="0.04215"
                           yFract="0.00952803"
                           z3="4.24483"
                           zFract="0.25207468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3799"
                           xFract="0.34837182"
                           y3="0.6922"
                           yFract="0.156472"
                           z3="6.31028"
                           zFract="0.37472922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.35334"
                           xFract="0.9451629"
                           y3="4.28632"
                           yFract="0.96892247"
                           z3="16.74921"
                           zFract="0.9946339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0013"
                           xFract="0.18233455"
                           y3="1.61097"
                           yFract="0.36415951"
                           z3="2.03761"
                           zFract="0.12100129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15492"
                           xFract="0.04315284"
                           y3="0.11347"
                           yFract="0.02564991"
                           z3="12.52508"
                           zFract="0.74378846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25869"
                           xFract="0.33717765"
                           y3="0.8031"
                           yFract="0.18154091"
                           z3="14.77398"
                           zFract="0.87733698"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.51803"
                           xFract="0.00618516"
                           y3="4.41607"
                           yFract="0.99825137"
                           z3="8.34026"
                           zFract="0.49527741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05945"
                           xFract="0.19392624"
                           y3="1.61281"
                           yFract="0.36457546"
                           z3="10.47752"
                           zFract="0.6221963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1320"
                           xFract="0.00957355"
                           y3="2.04538"
                           yFract="0.46235757"
                           z3="4.1549"
                           zFract="0.24673429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02283"
                           xFract="0.3461476"
                           y3="3.02303"
                           yFract="0.68335546"
                           z3="6.33973"
                           zFract="0.37647808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7337"
                           xFract="0.97435144"
                           y3="2.15372"
                           yFract="0.48684889"
                           z3="16.75887"
                           zFract="0.99520754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28431"
                           xFract="0.17168455"
                           y3="3.74348"
                           yFract="0.84621278"
                           z3="2.01137"
                           zFract="0.11944305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.19073"
                           xFract="0.01287127"
                           y3="2.17628"
                           yFract="0.49194749"
                           z3="12.75894"
                           zFract="0.75767599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04654"
                           xFract="0.33451696"
                           y3="2.87906"
                           yFract="0.65081107"
                           z3="14.80461"
                           zFract="0.87915591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81237"
                           xFract="0.97796939"
                           y3="2.04947"
                           yFract="0.46328321"
                           z3="8.52173"
                           zFract="0.50605381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33272"
                           xFract="0.16151134"
                           y3="3.73732"
                           yFract="0.8448203"
                           z3="10.58342"
                           zFract="0.62848506"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0934"
                           xFract="0.47452086"
                           y3="4.36014"
                           yFract="0.98560893"
                           z3="4.19113"
                           zFract="0.24888577"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84602"
                           xFract="0.83676525"
                           y3="0.74187"
                           yFract="0.16770044"
                           z3="6.32292"
                           zFract="0.37547983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.25237"
                           xFract="0.44829186"
                           y3="4.40342"
                           yFract="0.99539234"
                           z3="0.09615"
                           zFract="0.00570976"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60961"
                           xFract="0.66226576"
                           y3="1.33949"
                           yFract="0.30279208"
                           z3="2.19756"
                           zFract="0.13049975"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.08922"
                           xFract="0.50978994"
                           y3="4.35588"
                           yFract="0.984646"
                           z3="12.77995"
                           zFract="0.75892364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.8114"
                           xFract="0.84066196"
                           y3="0.83631"
                           yFract="0.18904858"
                           z3="14.74021"
                           zFract="0.87533158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04967"
                           xFract="0.48986316"
                           y3="4.42014"
                           yFract="0.99917193"
                           z3="8.39523"
                           zFract="0.49854174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43491"
                           xFract="0.63894771"
                           y3="1.43577"
                           yFract="0.32455612"
                           z3="10.47496"
                           zFract="0.62204428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25097"
                           xFract="0.50575896"
                           y3="2.30801"
                           yFract="0.52172557"
                           z3="4.25021"
                           zFract="0.25239417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54728"
                           xFract="0.8219885"
                           y3="2.86061"
                           yFract="0.646641"
                           z3="6.25323"
                           zFract="0.37134137"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.19065"
                           xFract="0.47413487"
                           y3="2.13269"
                           yFract="0.4820945"
                           z3="0.07591"
                           zFract="0.00450783"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38077"
                           xFract="0.69931781"
                           y3="3.79572"
                           yFract="0.85802221"
                           z3="2.00606"
                           zFract="0.11912772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.44832"
                           xFract="0.54467119"
                           y3="2.31047"
                           yFract="0.5222817"
                           z3="12.57294"
                           zFract="0.74663057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51214"
                           xFract="0.82204002"
                           y3="2.92193"
                           yFract="0.66050237"
                           z3="14.69644"
                           zFract="0.87273235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24107"
                           xFract="0.49643357"
                           y3="2.24265"
                           yFract="0.50695095"
                           z3="8.47505"
                           zFract="0.50328177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2063"
                           xFract="0.66321644"
                           y3="3.7785"
                           yFract="0.85412959"
                           z3="10.51288"
                           zFract="0.62429612"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14s16;s6s11;s7s10s16;s8s15;s1s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s12s19s27;s5s6s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11413"
                           xFract="0.02634825"
                           y3="0.03544"
                           yFract="0.00801123"
                           z3="4.24409"
                           zFract="0.25203074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37768"
                           xFract="0.34816101"
                           y3="0.69418"
                           yFract="0.15691958"
                           z3="6.31082"
                           zFract="0.37476129"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.33768"
                           xFract="0.94152757"
                           y3="4.28128"
                           yFract="0.96778318"
                           z3="16.73814"
                           zFract="0.99397652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00532"
                           xFract="0.18410145"
                           y3="1.61964"
                           yFract="0.36611937"
                           z3="2.03313"
                           zFract="0.12073525"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16386"
                           xFract="0.04589082"
                           y3="0.12221"
                           yFract="0.02762559"
                           z3="12.52415"
                           zFract="0.74373323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25772"
                           xFract="0.33631526"
                           y3="0.79715"
                           yFract="0.18019591"
                           z3="14.77527"
                           zFract="0.87741358"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.51548"
                           xFract="0.0058525"
                           y3="4.40871"
                           yFract="0.99658764"
                           z3="8.33621"
                           zFract="0.4950369"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05117"
                           xFract="0.19302528"
                           y3="1.61918"
                           yFract="0.36601539"
                           z3="10.48173"
                           zFract="0.62244631"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13513"
                           xFract="0.00837081"
                           y3="2.04016"
                           yFract="0.46117759"
                           z3="4.15345"
                           zFract="0.24664818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02334"
                           xFract="0.34572866"
                           y3="3.01844"
                           yFract="0.68231789"
                           z3="6.34405"
                           zFract="0.37673461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72396"
                           xFract="0.97172134"
                           y3="2.14732"
                           yFract="0.48540217"
                           z3="16.75962"
                           zFract="0.99525208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29436"
                           xFract="0.16917572"
                           y3="3.73869"
                           yFract="0.84513"
                           z3="2.01582"
                           zFract="0.11970731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.18251"
                           xFract="0.01453019"
                           y3="2.17672"
                           yFract="0.49204695"
                           z3="12.75718"
                           zFract="0.75757147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04942"
                           xFract="0.33595784"
                           y3="2.88682"
                           yFract="0.65256521"
                           z3="14.81203"
                           zFract="0.87959654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80896"
                           xFract="0.97709161"
                           y3="2.04761"
                           yFract="0.46286276"
                           z3="8.52463"
                           zFract="0.50622602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33816"
                           xFract="0.15999202"
                           y3="3.7333"
                           yFract="0.84391158"
                           z3="10.58355"
                           zFract="0.62849278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09195"
                           xFract="0.47442834"
                           y3="4.35681"
                           yFract="0.98485619"
                           z3="4.18917"
                           zFract="0.24876937"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85467"
                           xFract="0.83851626"
                           y3="0.74238"
                           yFract="0.16781573"
                           z3="6.32144"
                           zFract="0.37539194"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.26192"
                           xFract="0.44616121"
                           y3="4.40111"
                           yFract="0.99487016"
                           z3="0.08774"
                           zFract="0.00521035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61025"
                           xFract="0.66314493"
                           y3="1.34616"
                           yFract="0.30429983"
                           z3="2.20422"
                           zFract="0.13089524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.09648"
                           xFract="0.51097045"
                           y3="4.35375"
                           yFract="0.98416452"
                           z3="12.78834"
                           zFract="0.75942187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80931"
                           xFract="0.839404"
                           y3="0.8288"
                           yFract="0.18735095"
                           z3="14.74311"
                           zFract="0.8755038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0536"
                           xFract="0.48841904"
                           y3="4.41417"
                           yFract="0.99782242"
                           z3="8.39605"
                           zFract="0.49859044"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43751"
                           xFract="0.63957425"
                           y3="1.43681"
                           yFract="0.32479121"
                           z3="10.47857"
                           zFract="0.62225866"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26012"
                           xFract="0.50833686"
                           y3="2.31497"
                           yFract="0.52329888"
                           z3="4.24786"
                           zFract="0.25225462"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55103"
                           xFract="0.82244344"
                           y3="2.85814"
                           yFract="0.64608266"
                           z3="6.25167"
                           zFract="0.37124873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.1828"
                           xFract="0.47208272"
                           y3="2.12813"
                           yFract="0.48106371"
                           z3="0.08042"
                           zFract="0.00477566"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38959"
                           xFract="0.70090544"
                           y3="3.79449"
                           yFract="0.85774417"
                           z3="2.00771"
                           zFract="0.11922571"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.46002"
                           xFract="0.5475132"
                           y3="2.31535"
                           yFract="0.52338482"
                           z3="12.56873"
                           zFract="0.74638057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51011"
                           xFract="0.82263837"
                           y3="2.93074"
                           yFract="0.66249387"
                           z3="14.69352"
                           zFract="0.87255895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24094"
                           xFract="0.49704558"
                           y3="2.24829"
                           yFract="0.50822587"
                           z3="8.46883"
                           zFract="0.5029124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20602"
                           xFract="0.66462982"
                           y3="3.79149"
                           yFract="0.85706598"
                           z3="10.5119"
                           zFract="0.62423792"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14;s6s11;s7s10s16;s8s15;s1s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s12s19s25s27;s5s6s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11731"
                           xFract="0.02604623"
                           y3="0.02726"
                           yFract="0.00616214"
                           z3="4.24285"
                           zFract="0.2519571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37419"
                           xFract="0.34778861"
                           y3="0.69693"
                           yFract="0.15754122"
                           z3="6.31141"
                           zFract="0.37479632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.32126"
                           xFract="0.93779659"
                           y3="4.27671"
                           yFract="0.96675013"
                           z3="16.72609"
                           zFract="0.99326094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00986"
                           xFract="0.18597807"
                           y3="1.62838"
                           yFract="0.36809504"
                           z3="2.02885"
                           zFract="0.12048108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17294"
                           xFract="0.04871158"
                           y3="0.13144"
                           yFract="0.02971203"
                           z3="12.52425"
                           zFract="0.74373917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2567"
                           xFract="0.33527806"
                           y3="0.78974"
                           yFract="0.17852088"
                           z3="14.77631"
                           zFract="0.87747534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.51289"
                           xFract="0.00540107"
                           y3="4.40023"
                           yFract="0.99467074"
                           z3="8.3323"
                           zFract="0.49480471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04113"
                           xFract="0.19176395"
                           y3="1.62541"
                           yFract="0.36742368"
                           z3="10.48712"
                           zFract="0.62276639"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14001"
                           xFract="0.006908"
                           y3="2.03567"
                           yFract="0.46016263"
                           z3="4.15241"
                           zFract="0.24658642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02376"
                           xFract="0.34512142"
                           y3="3.01234"
                           yFract="0.68093898"
                           z3="6.34874"
                           zFract="0.37701312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71327"
                           xFract="0.96884535"
                           y3="2.14039"
                           yFract="0.48383564"
                           z3="16.76139"
                           zFract="0.99535719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.30585"
                           xFract="0.16624936"
                           y3="3.7327"
                           yFract="0.84377595"
                           z3="2.02191"
                           zFract="0.12006896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.17356"
                           xFract="0.01639191"
                           y3="2.17769"
                           yFract="0.49226622"
                           z3="12.75401"
                           zFract="0.75738322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05219"
                           xFract="0.33757949"
                           y3="2.89637"
                           yFract="0.65472399"
                           z3="14.82014"
                           zFract="0.88007814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80514"
                           xFract="0.97626467"
                           y3="2.04691"
                           yFract="0.46270452"
                           z3="8.5269"
                           zFract="0.50636082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34398"
                           xFract="0.15827172"
                           y3="3.72816"
                           yFract="0.84274968"
                           z3="10.58298"
                           zFract="0.62845893"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08919"
                           xFract="0.47458889"
                           y3="4.35345"
                           yFract="0.98409666"
                           z3="4.18715"
                           zFract="0.24864942"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86461"
                           xFract="0.84050963"
                           y3="0.7428"
                           yFract="0.16791067"
                           z3="6.31965"
                           zFract="0.37528565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.27079"
                           xFract="0.44412526"
                           y3="4.39846"
                           yFract="0.99427112"
                           z3="0.0772"
                           zFract="0.00458444"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61038"
                           xFract="0.66417291"
                           y3="1.35503"
                           yFract="0.30630489"
                           z3="2.21088"
                           zFract="0.13129074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.10418"
                           xFract="0.51227552"
                           y3="4.35196"
                           yFract="0.98375989"
                           z3="12.79657"
                           zFract="0.7599106"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80704"
                           xFract="0.83789717"
                           y3="0.8194"
                           yFract="0.18522608"
                           z3="14.74634"
                           zFract="0.87569561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05771"
                           xFract="0.48683571"
                           y3="4.40728"
                           yFract="0.99626493"
                           z3="8.39732"
                           zFract="0.49866585"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44139"
                           xFract="0.64052257"
                           y3="1.43848"
                           yFract="0.32516871"
                           z3="10.48322"
                           zFract="0.62253479"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27097"
                           xFract="0.51125435"
                           y3="2.32199"
                           yFract="0.52488575"
                           z3="4.24466"
                           zFract="0.25206459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55561"
                           xFract="0.82311286"
                           y3="2.85613"
                           yFract="0.6456283"
                           z3="6.2505"
                           zFract="0.37117925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.17441"
                           xFract="0.46991921"
                           y3="2.12352"
                           yFract="0.48002162"
                           z3="0.08469"
                           zFract="0.00502922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.39854"
                           xFract="0.70239758"
                           y3="3.79219"
                           yFract="0.85722426"
                           z3="2.01066"
                           zFract="0.11940089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.47218"
                           xFract="0.55043735"
                           y3="2.32016"
                           yFract="0.52447212"
                           z3="12.5643"
                           zFract="0.7461175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50835"
                           xFract="0.82346363"
                           y3="2.94109"
                           yFract="0.66483348"
                           z3="14.69031"
                           zFract="0.87236832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24112"
                           xFract="0.49777253"
                           y3="2.25441"
                           yFract="0.5096093"
                           z3="8.46116"
                           zFract="0.50245692"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2064"
                           xFract="0.66631708"
                           y3="3.80576"
                           yFract="0.86029171"
                           z3="10.51087"
                           zFract="0.62417676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s2s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14;s6s11;s7s10s16;s8s15;s1s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s19s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12001"
                           xFract="0.02548411"
                           y3="0.01761"
                           yFract="0.00398076"
                           z3="4.24107"
                           zFract="0.2518514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36943"
                           xFract="0.34726027"
                           y3="0.7005"
                           yFract="0.15834822"
                           z3="6.31202"
                           zFract="0.37483255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.30403"
                           xFract="0.93396129"
                           y3="4.27262"
                           yFract="0.96582558"
                           z3="16.71311"
                           zFract="0.99249014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.01491"
                           xFract="0.18795678"
                           y3="1.63714"
                           yFract="0.37007524"
                           z3="2.02491"
                           zFract="0.12024711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1822"
                           xFract="0.05162975"
                           y3="0.14122"
                           yFract="0.0319228"
                           z3="12.52545"
                           zFract="0.74381043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25562"
                           xFract="0.3340675"
                           y3="0.7809"
                           yFract="0.1765226"
                           z3="14.77709"
                           zFract="0.87752166"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.5103"
                           xFract="0.00481967"
                           y3="4.3906"
                           yFract="0.99249388"
                           z3="8.32857"
                           zFract="0.49458321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02937"
                           xFract="0.19015347"
                           y3="1.63153"
                           yFract="0.3688071"
                           z3="10.49372"
                           zFract="0.62315832"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14664"
                           xFract="0.00518736"
                           y3="2.03193"
                           yFract="0.4593172"
                           z3="4.15182"
                           zFract="0.24655138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0241"
                           xFract="0.34432334"
                           y3="3.00469"
                           yFract="0.6792097"
                           z3="6.35377"
                           zFract="0.37731183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70155"
                           xFract="0.96570668"
                           y3="2.13292"
                           yFract="0.48214704"
                           z3="16.76422"
                           zFract="0.99552525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.31871"
                           xFract="0.16292031"
                           y3="3.72552"
                           yFract="0.84215291"
                           z3="2.02964"
                           zFract="0.120528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.16378"
                           xFract="0.01848055"
                           y3="2.17923"
                           yFract="0.49261434"
                           z3="12.74942"
                           zFract="0.75711065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05477"
                           xFract="0.33936627"
                           y3="2.90771"
                           yFract="0.6572874"
                           z3="14.82899"
                           zFract="0.88060369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80087"
                           xFract="0.97548075"
                           y3="2.04737"
                           yFract="0.4628085"
                           z3="8.52846"
                           zFract="0.50645346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35018"
                           xFract="0.15634818"
                           y3="3.72188"
                           yFract="0.84133008"
                           z3="10.58167"
                           zFract="0.62838114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08502"
                           xFract="0.47501981"
                           y3="4.35004"
                           yFract="0.98332583"
                           z3="4.18508"
                           zFract="0.24852649"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87587"
                           xFract="0.8427422"
                           y3="0.74305"
                           yFract="0.16796719"
                           z3="6.31753"
                           zFract="0.37515975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.27905"
                           xFract="0.44216013"
                           y3="4.39538"
                           yFract="0.99357489"
                           z3="0.06457"
                           zFract="0.00383442"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60995"
                           xFract="0.66533992"
                           y3="1.3661"
                           yFract="0.30880726"
                           z3="2.21744"
                           zFract="0.1316803"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.11238"
                           xFract="0.51372143"
                           y3="4.35055"
                           yFract="0.98344116"
                           z3="12.80459"
                           zFract="0.76038686"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80459"
                           xFract="0.83614715"
                           y3="0.80816"
                           yFract="0.18268528"
                           z3="14.74986"
                           zFract="0.87590464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06203"
                           xFract="0.48510841"
                           y3="4.39948"
                           yFract="0.99450174"
                           z3="8.39905"
                           zFract="0.49876859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44652"
                           xFract="0.64179358"
                           y3="1.44084"
                           yFract="0.32570219"
                           z3="10.48896"
                           zFract="0.62287565"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28357"
                           xFract="0.51451555"
                           y3="2.32902"
                           yFract="0.52647488"
                           z3="4.24054"
                           zFract="0.25181993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56113"
                           xFract="0.82402056"
                           y3="2.8546"
                           yFract="0.64528244"
                           z3="6.24976"
                           zFract="0.3711353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.16542"
                           xFract="0.46763032"
                           y3="2.11884"
                           yFract="0.4789637"
                           z3="0.08861"
                           zFract="0.00526201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.4075"
                           xFract="0.70377526"
                           y3="3.78886"
                           yFract="0.85647151"
                           z3="2.01497"
                           zFract="0.11965684"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.48486"
                           xFract="0.55345764"
                           y3="2.32492"
                           yFract="0.52554812"
                           z3="12.55966"
                           zFract="0.74584196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50692"
                           xFract="0.82452417"
                           y3="2.95295"
                           yFract="0.66751443"
                           z3="14.68673"
                           zFract="0.87215573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24162"
                           xFract="0.4986096"
                           y3="2.26095"
                           yFract="0.51108766"
                           z3="8.45206"
                           zFract="0.50191653"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2075"
                           xFract="0.66829448"
                           y3="3.82135"
                           yFract="0.86381583"
                           z3="10.5098"
                           zFract="0.62411322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s2s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14;s6s11;s7s10s16;s8s15;s1s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s19s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12222"
                           xFract="0.02465878"
                           y3="0.00648"
                           yFract="0.00146483"
                           z3="4.23872"
                           zFract="0.25171185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36341"
                           xFract="0.34657908"
                           y3="0.7049"
                           yFract="0.15934283"
                           z3="6.31263"
                           zFract="0.37486877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.28598"
                           xFract="0.93002085"
                           y3="4.26902"
                           yFract="0.9650118"
                           z3="16.69929"
                           zFract="0.99166945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0204"
                           xFract="0.19001824"
                           y3="1.64587"
                           yFract="0.37204866"
                           z3="2.02148"
                           zFract="0.12004342"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19171"
                           xFract="0.05465902"
                           y3="0.15155"
                           yFract="0.0342579"
                           z3="12.52784"
                           zFract="0.74395236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25445"
                           xFract="0.33268334"
                           y3="0.77068"
                           yFract="0.17421237"
                           z3="14.77753"
                           zFract="0.87754779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.50772"
                           xFract="0.00410747"
                           y3="4.37983"
                           yFract="0.99005932"
                           z3="8.32506"
                           zFract="0.49437477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01592"
                           xFract="0.18820423"
                           y3="1.63758"
                           yFract="0.3701747"
                           z3="10.50153"
                           zFract="0.62362211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.15498"
                           xFract="0.00322126"
                           y3="2.02898"
                           yFract="0.45865035"
                           z3="4.15175"
                           zFract="0.24654723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02435"
                           xFract="0.34332793"
                           y3="2.99545"
                           yFract="0.677121"
                           z3="6.35909"
                           zFract="0.37762775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68867"
                           xFract="0.96227764"
                           y3="2.12489"
                           yFract="0.48033186"
                           z3="16.76819"
                           zFract="0.995761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33281"
                           xFract="0.15921852"
                           y3="3.71719"
                           yFract="0.84026991"
                           z3="2.03896"
                           zFract="0.12108146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.15312"
                           xFract="0.02081041"
                           y3="2.18138"
                           yFract="0.49310035"
                           z3="12.74343"
                           zFract="0.75675494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05711"
                           xFract="0.3413016"
                           y3="2.92078"
                           yFract="0.66024187"
                           z3="14.83861"
                           zFract="0.88117496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79615"
                           xFract="0.97473871"
                           y3="2.04898"
                           yFract="0.46317244"
                           z3="8.52924"
                           zFract="0.50649978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35679"
                           xFract="0.15421666"
                           y3="3.71447"
                           yFract="0.83965505"
                           z3="10.57957"
                           zFract="0.62825643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07936"
                           xFract="0.47573565"
                           y3="4.34657"
                           yFract="0.98254144"
                           z3="4.1830"
                           zFract="0.24840297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88845"
                           xFract="0.84520944"
                           y3="0.74309"
                           yFract="0.16797623"
                           z3="6.31509"
                           zFract="0.37501486"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.28674"
                           xFract="0.44024668"
                           y3="4.39177"
                           yFract="0.99275885"
                           z3="0.04995"
                           zFract="0.00296623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60889"
                           xFract="0.66663113"
                           y3="1.37936"
                           yFract="0.31180468"
                           z3="2.22382"
                           zFract="0.13205917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1211"
                           xFract="0.51531547"
                           y3="4.34955"
                           yFract="0.98321511"
                           z3="12.81229"
                           zFract="0.76084412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80193"
                           xFract="0.83416161"
                           y3="0.7952"
                           yFract="0.17975567"
                           z3="14.7536"
                           zFract="0.87612673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06653"
                           xFract="0.48324189"
                           y3="4.39076"
                           yFract="0.99253059"
                           z3="8.40127"
                           zFract="0.49890042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45281"
                           xFract="0.64337532"
                           y3="1.44394"
                           yFract="0.32640295"
                           z3="10.49579"
                           zFract="0.62328125"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29791"
                           xFract="0.51810721"
                           y3="2.33596"
                           yFract="0.52804367"
                           z3="4.23547"
                           zFract="0.25151885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56764"
                           xFract="0.8251797"
                           y3="2.85358"
                           yFract="0.64505187"
                           z3="6.24948"
                           zFract="0.37111868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.15584"
                           xFract="0.4652169"
                           y3="2.11408"
                           yFract="0.4778877"
                           z3="0.09205"
                           zFract="0.00546629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.4163"
                           xFract="0.70501085"
                           y3="3.78455"
                           yFract="0.85549724"
                           z3="2.02068"
                           zFract="0.11999592"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.49808"
                           xFract="0.55658026"
                           y3="2.32965"
                           yFract="0.52661734"
                           z3="12.55481"
                           zFract="0.74555394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50592"
                           xFract="0.82583503"
                           y3="2.96628"
                           yFract="0.67052768"
                           z3="14.68269"
                           zFract="0.87191582"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24242"
                           xFract="0.49954382"
                           y3="2.26783"
                           yFract="0.51264289"
                           z3="8.44157"
                           zFract="0.50129359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20934"
                           xFract="0.67056368"
                           y3="3.83824"
                           yFract="0.86763381"
                           z3="10.50867"
                           zFract="0.62404611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5;s1s4;s2s9;s3;s4;s5s8;s6s13;;s7s8s13;s9s10s12;s2s15;s12;s4;s13s14;s6s11;s7s10s16;s8s15;s1s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s17s19s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.43017"
                           xFract="0.02357607"
                           y3="4.41776"
                           yFract="0.99863341"
                           z3="4.23579"
                           zFract="0.25153785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35619"
                           xFract="0.34575564"
                           y3="0.71012"
                           yFract="0.16052281"
                           z3="6.3132"
                           zFract="0.37490262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.26713"
                           xFract="0.9259803"
                           y3="4.26592"
                           yFract="0.96431104"
                           z3="16.68479"
                           zFract="0.99080838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.02627"
                           xFract="0.19213939"
                           y3="1.65447"
                           yFract="0.37399269"
                           z3="2.01875"
                           zFract="0.11988131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20152"
                           xFract="0.05780806"
                           y3="0.16242"
                           yFract="0.03671506"
                           z3="12.53148"
                           zFract="0.74416852"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25315"
                           xFract="0.33113131"
                           y3="0.7592"
                           yFract="0.17161732"
                           z3="14.7776"
                           zFract="0.87755195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.5052"
                           xFract="0.00325806"
                           y3="4.36795"
                           yFract="0.98737385"
                           z3="8.32181"
                           zFract="0.49418177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.00093"
                           xFract="0.18594674"
                           y3="1.64357"
                           yFract="0.37152874"
                           z3="10.51052"
                           zFract="0.62415597"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.16495"
                           xFract="0.00102874"
                           y3="2.02685"
                           yFract="0.45816886"
                           z3="4.15226"
                           zFract="0.24657751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02452"
                           xFract="0.34213828"
                           y3="2.98463"
                           yFract="0.67467514"
                           z3="6.36463"
                           zFract="0.37795674"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67457"
                           xFract="0.95854986"
                           y3="2.11633"
                           yFract="0.47839687"
                           z3="16.77334"
                           zFract="0.99606683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.34797"
                           xFract="0.15518942"
                           y3="3.7078"
                           yFract="0.8381473"
                           z3="2.0498"
                           zFract="0.12172518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.14153"
                           xFract="0.02340031"
                           y3="2.18422"
                           yFract="0.49374233"
                           z3="12.73609"
                           zFract="0.75631906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05913"
                           xFract="0.34335851"
                           y3="2.93548"
                           yFract="0.6635648"
                           z3="14.8490"
                           zFract="0.88179196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79098"
                           xFract="0.97403855"
                           y3="2.05174"
                           yFract="0.46379634"
                           z3="8.52913"
                           zFract="0.50649325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36382"
                           xFract="0.15188311"
                           y3="3.7060"
                           yFract="0.83774041"
                           z3="10.57663"
                           zFract="0.62808184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07213"
                           xFract="0.47674979"
                           y3="4.34302"
                           yFract="0.98173897"
                           z3="4.18094"
                           zFract="0.24828064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90233"
                           xFract="0.84789614"
                           y3="0.74282"
                           yFract="0.1679152"
                           z3="6.31232"
                           zFract="0.37485036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.29394"
                           xFract="0.43836134"
                           y3="4.38756"
                           yFract="0.99180718"
                           z3="0.03353"
                           zFract="0.00199114"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60715"
                           xFract="0.66802656"
                           y3="1.39472"
                           yFract="0.31527681"
                           z3="2.22987"
                           zFract="0.13241844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.13037"
                           xFract="0.51707031"
                           y3="4.34902"
                           yFract="0.98309531"
                           z3="12.81955"
                           zFract="0.76127525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79904"
                           xFract="0.83195924"
                           y3="0.78072"
                           yFract="0.17648247"
                           z3="14.75749"
                           zFract="0.87635774"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07122"
                           xFract="0.48123984"
                           y3="4.38117"
                           yFract="0.99036277"
                           z3="8.40402"
                           zFract="0.49906373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46015"
                           xFract="0.6452519"
                           y3="1.44783"
                           yFract="0.32728228"
                           z3="10.50372"
                           zFract="0.62375216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31394"
                           xFract="0.52200372"
                           y3="2.34267"
                           yFract="0.52956047"
                           z3="4.22942"
                           zFract="0.25115958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57523"
                           xFract="0.82660678"
                           y3="2.85306"
                           yFract="0.64493433"
                           z3="6.24971"
                           zFract="0.37113233"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.14566"
                           xFract="0.46267584"
                           y3="2.10923"
                           yFract="0.47679136"
                           z3="0.09486"
                           zFract="0.00563316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.42471"
                           xFract="0.70606724"
                           y3="3.77933"
                           yFract="0.85431726"
                           z3="2.02783"
                           zFract="0.12042051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.51188"
                           xFract="0.55981643"
                           y3="2.33438"
                           yFract="0.52768656"
                           z3="12.54974"
                           zFract="0.74525287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50546"
                           xFract="0.82740305"
                           y3="2.98095"
                           yFract="0.67384383"
                           z3="14.67809"
                           zFract="0.87164265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24355"
                           xFract="0.50056639"
                           y3="2.27492"
                           yFract="0.51424558"
                           z3="8.42977"
                           zFract="0.50059286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21197"
                           xFract="0.67312882"
                           y3="3.85638"
                           yFract="0.87173435"
                           z3="10.50751"
                           zFract="0.62397723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;s3;s1s4;s5s8;s6s13;;s7s8s13;s1s9s10s12;s2s15;s12;s4;s13s14;s6s11;s7s10s16;s8s15;s2s4s9s10s17s20;s2s10s18s25;s4s20;s4s17s20s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42897"
                           xFract="0.02225011"
                           y3="4.40395"
                           yFract="0.99551166"
                           z3="4.23227"
                           zFract="0.25132882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34786"
                           xFract="0.3448076"
                           y3="0.71616"
                           yFract="0.16188815"
                           z3="6.31368"
                           zFract="0.37493112"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.24755"
                           xFract="0.92185336"
                           y3="4.26332"
                           yFract="0.9637233"
                           z3="16.66989"
                           zFract="0.98992356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0324"
                           xFract="0.19428545"
                           y3="1.66284"
                           yFract="0.37588473"
                           z3="2.01695"
                           zFract="0.11977442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21165"
                           xFract="0.06107738"
                           y3="0.1738"
                           yFract="0.03928751"
                           z3="12.5364"
                           zFract="0.74446069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2517"
                           xFract="0.32942786"
                           y3="0.74664"
                           yFract="0.16877813"
                           z3="14.77722"
                           zFract="0.87752938"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.50281"
                           xFract="0.00226904"
                           y3="4.35506"
                           yFract="0.98446007"
                           z3="8.3189"
                           zFract="0.49400897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01543"
                           xFract="0.18341426"
                           y3="1.6495"
                           yFract="0.37286921"
                           z3="10.52065"
                           zFract="0.62475753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.93176"
                           xFract="0.99864045"
                           y3="2.02557"
                           yFract="0.45788064"
                           z3="4.15343"
                           zFract="0.24664699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02462"
                           xFract="0.340762"
                           y3="2.97228"
                           yFract="0.67188343"
                           z3="6.37028"
                           zFract="0.37829225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65921"
                           xFract="0.95451891"
                           y3="2.10727"
                           yFract="0.47634886"
                           z3="16.77968"
                           zFract="0.99644332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3639"
                           xFract="0.15090221"
                           y3="3.69746"
                           yFract="0.83580994"
                           z3="2.06205"
                           zFract="0.12245263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.12902"
                           xFract="0.0262517"
                           y3="2.18778"
                           yFract="0.49454707"
                           z3="12.72749"
                           zFract="0.75580836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06073"
                           xFract="0.3454937"
                           y3="2.9516"
                           yFract="0.66720872"
                           z3="14.86012"
                           zFract="0.88245231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78538"
                           xFract="0.97337629"
                           y3="2.05558"
                           yFract="0.46466437"
                           z3="8.52804"
                           zFract="0.50642852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37126"
                           xFract="0.14935966"
                           y3="3.69656"
                           yFract="0.8356065"
                           z3="10.57284"
                           zFract="0.62785678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06329"
                           xFract="0.47807007"
                           y3="4.33939"
                           yFract="0.98091841"
                           z3="4.17894"
                           zFract="0.24816188"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91739"
                           xFract="0.85077089"
                           y3="0.74217"
                           yFract="0.16776827"
                           z3="6.30924"
                           zFract="0.37466746"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.3007"
                           xFract="0.43648414"
                           y3="4.38266"
                           yFract="0.99069953"
                           z3="0.01556"
                           zFract="0.00092401"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60467"
                           xFract="0.66949866"
                           y3="1.41204"
                           yFract="0.31919199"
                           z3="2.23544"
                           zFract="0.13274921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.14018"
                           xFract="0.51898737"
                           y3="4.34899"
                           yFract="0.98308853"
                           z3="12.82622"
                           zFract="0.76167134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79591"
                           xFract="0.82956975"
                           y3="0.7650"
                           yFract="0.17292897"
                           z3="14.76139"
                           zFract="0.87658933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07607"
                           xFract="0.47911944"
                           y3="4.37081"
                           yFract="0.98802089"
                           z3="8.40729"
                           zFract="0.49925791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4684"
                           xFract="0.64740044"
                           y3="1.45255"
                           yFract="0.32834924"
                           z3="10.51269"
                           zFract="0.62428484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33154"
                           xFract="0.52616576"
                           y3="2.34901"
                           yFract="0.53099363"
                           z3="4.22241"
                           zFract="0.2507433"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58391"
                           xFract="0.82830828"
                           y3="2.85308"
                           yFract="0.64493885"
                           z3="6.25049"
                           zFract="0.37117865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.1349"
                           xFract="0.46000994"
                           y3="2.10428"
                           yFract="0.47567241"
                           z3="0.09684"
                           zFract="0.00575074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.43248"
                           xFract="0.70690905"
                           y3="3.77332"
                           yFract="0.8529587"
                           z3="2.03638"
                           zFract="0.12092825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.5262"
                           xFract="0.56315326"
                           y3="2.3391"
                           yFract="0.52875352"
                           z3="12.54448"
                           zFract="0.74494051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50566"
                           xFract="0.82922913"
                           y3="2.99676"
                           yFract="0.67741767"
                           z3="14.67282"
                           zFract="0.8713297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24497"
                           xFract="0.50165137"
                           y3="2.28206"
                           yFract="0.51585958"
                           z3="8.41678"
                           zFract="0.49982146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21541"
                           xFract="0.67598138"
                           y3="3.87566"
                           yFract="0.8760926"
                           z3="10.50631"
                           zFract="0.62390597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;;s7s8s13;s1s10s12;s2s9s15;s12;s4s9;s13s14;s6s11;s7s10s16;s8s15;s2s4s9s10s17s20;s2s9s10s18s25;s4s20;s4s17s20s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42824"
                           xFract="0.02071233"
                           y3="4.38908"
                           yFract="0.9921503"
                           z3="4.22818"
                           zFract="0.25108594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33858"
                           xFract="0.34375721"
                           y3="0.72294"
                           yFract="0.16342077"
                           z3="6.31403"
                           zFract="0.37495191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.22741"
                           xFract="0.91767218"
                           y3="4.26121"
                           yFract="0.96324634"
                           z3="16.65496"
                           zFract="0.98903696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03864"
                           xFract="0.19640896"
                           y3="1.67082"
                           yFract="0.3776886"
                           z3="2.01631"
                           zFract="0.11973641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22212"
                           xFract="0.06445848"
                           y3="0.18558"
                           yFract="0.04195038"
                           z3="12.54261"
                           zFract="0.74482946"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25007"
                           xFract="0.32759423"
                           y3="0.73324"
                           yFract="0.16574906"
                           z3="14.77632"
                           zFract="0.87747594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.50058"
                           xFract="0.00115037"
                           y3="4.3413"
                           yFract="0.98134962"
                           z3="8.31639"
                           zFract="0.49385991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.03288"
                           xFract="0.18066163"
                           y3="1.65537"
                           yFract="0.37419612"
                           z3="10.53177"
                           zFract="0.62541788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.91904"
                           xFract="0.99610511"
                           y3="2.02517"
                           yFract="0.45779022"
                           z3="4.15534"
                           zFract="0.24676042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02465"
                           xFract="0.3392149"
                           y3="2.95854"
                           yFract="0.6687775"
                           z3="6.37592"
                           zFract="0.37862718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64259"
                           xFract="0.95019269"
                           y3="2.09778"
                           yFract="0.47420364"
                           z3="16.78721"
                           zFract="0.99689048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38022"
                           xFract="0.14644823"
                           y3="3.68632"
                           yFract="0.83329175"
                           z3="2.07552"
                           zFract="0.12325253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.11562"
                           xFract="0.02936548"
                           y3="2.19212"
                           yFract="0.49552813"
                           z3="12.71779"
                           zFract="0.75523234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06185"
                           xFract="0.34766151"
                           y3="2.96884"
                           yFract="0.67110582"
                           z3="14.87186"
                           zFract="0.88314948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77941"
                           xFract="0.97275687"
                           y3="2.06044"
                           yFract="0.46576297"
                           z3="8.52591"
                           zFract="0.50630203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37907"
                           xFract="0.14667449"
                           y3="3.68633"
                           yFract="0.83329401"
                           z3="10.56821"
                           zFract="0.62758183"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05287"
                           xFract="0.479694"
                           y3="4.33571"
                           yFract="0.98008655"
                           z3="4.17705"
                           zFract="0.24804964"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93347"
                           xFract="0.85379107"
                           y3="0.74104"
                           yFract="0.16751284"
                           z3="6.30589"
                           zFract="0.37446852"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.3071"
                           xFract="0.43459266"
                           y3="4.37701"
                           yFract="0.98942235"
                           z3="16.83596"
                           zFract="0.99978545"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60139"
                           xFract="0.67100742"
                           y3="1.43107"
                           yFract="0.32349372"
                           z3="2.24034"
                           zFract="0.13304019"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.15049"
                           xFract="0.52106448"
                           y3="4.34951"
                           yFract="0.98320608"
                           z3="12.8321"
                           zFract="0.76202051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79253"
                           xFract="0.8270375"
                           y3="0.74845"
                           yFract="0.16918784"
                           z3="14.76517"
                           zFract="0.87681381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08103"
                           xFract="0.47690404"
                           y3="4.3598"
                           yFract="0.98553208"
                           z3="8.41108"
                           zFract="0.49948298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47734"
                           xFract="0.64977786"
                           y3="1.4581"
                           yFract="0.32960382"
                           z3="10.52261"
                           zFract="0.62487392"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.35051"
                           xFract="0.53052931"
                           y3="2.35476"
                           yFract="0.53229342"
                           z3="4.21451"
                           zFract="0.25027416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5937"
                           xFract="0.83028472"
                           y3="2.85361"
                           yFract="0.64505866"
                           z3="6.25184"
                           zFract="0.37125882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.12364"
                           xFract="0.45723711"
                           y3="2.09925"
                           yFract="0.47453538"
                           z3="0.0978"
                           zFract="0.00580775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.43926"
                           xFract="0.70748585"
                           y3="3.76668"
                           yFract="0.85145773"
                           z3="2.04627"
                           zFract="0.12151555"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.5410"
                           xFract="0.56658405"
                           y3="2.34382"
                           yFract="0.52982048"
                           z3="12.5391"
                           zFract="0.74462102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50661"
                           xFract="0.83130037"
                           y3="3.01344"
                           yFract="0.68118819"
                           z3="14.66681"
                           zFract="0.8709728"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24669"
                           xFract="0.50277813"
                           y3="2.28905"
                           yFract="0.51743966"
                           z3="8.40281"
                           zFract="0.49899187"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21968"
                           xFract="0.67909927"
                           y3="3.89585"
                           yFract="0.88065654"
                           z3="10.5051"
                           zFract="0.62383411"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;;s7s8s13;s1s10s12;s2s9s15;s3s14;s4s9;s13s14;s6s11;s7s10s16;s8s15;s2s4s9s10s17s20;s2s9s10s15s18s25;s4s20;s4s17s20s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42795"
                           xFract="0.01900365"
                           y3="4.37346"
                           yFract="0.9886194"
                           z3="4.22361"
                           zFract="0.25081456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32857"
                           xFract="0.34263851"
                           y3="0.73038"
                           yFract="0.16510258"
                           z3="6.31419"
                           zFract="0.37496141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.20696"
                           xFract="0.91348343"
                           y3="4.25957"
                           yFract="0.96287561"
                           z3="16.64044"
                           zFract="0.98817471"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04483"
                           xFract="0.19845826"
                           y3="1.67823"
                           yFract="0.37936363"
                           z3="2.01706"
                           zFract="0.11978095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2329"
                           xFract="0.06792851"
                           y3="0.19761"
                           yFract="0.04466976"
                           z3="12.55006"
                           zFract="0.74527187"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24823"
                           xFract="0.3256641"
                           y3="0.71935"
                           yFract="0.16260923"
                           z3="14.77486"
                           zFract="0.87738924"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60956"
                           xFract="0.99990944"
                           y3="4.32691"
                           yFract="0.97809789"
                           z3="8.31435"
                           zFract="0.49373877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.05105"
                           xFract="0.1777556"
                           y3="1.66113"
                           yFract="0.37549816"
                           z3="10.5437"
                           zFract="0.62612633"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.90532"
                           xFract="0.99347573"
                           y3="2.02567"
                           yFract="0.45790324"
                           z3="4.15804"
                           zFract="0.24692075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02461"
                           xFract="0.33751848"
                           y3="2.9436"
                           yFract="0.66540032"
                           z3="6.38137"
                           zFract="0.37895082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62481"
                           xFract="0.94560435"
                           y3="2.08798"
                           yFract="0.47198835"
                           z3="16.79586"
                           zFract="0.99740416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.39647"
                           xFract="0.14194127"
                           y3="3.67459"
                           yFract="0.83064018"
                           z3="2.08999"
                           zFract="0.12411182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.10144"
                           xFract="0.03272237"
                           y3="2.19726"
                           yFract="0.49669003"
                           z3="12.7072"
                           zFract="0.75460346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06237"
                           xFract="0.34979437"
                           y3="2.98681"
                           yFract="0.67516794"
                           z3="14.88405"
                           zFract="0.88387337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77313"
                           xFract="0.97217623"
                           y3="2.06618"
                           yFract="0.46706049"
                           z3="8.52267"
                           zFract="0.50610963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38719"
                           xFract="0.14386534"
                           y3="3.67554"
                           yFract="0.83085493"
                           z3="10.56277"
                           zFract="0.62725878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04094"
                           xFract="0.48160789"
                           y3="4.33198"
                           yFract="0.97924338"
                           z3="4.17532"
                           zFract="0.24794691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95033"
                           xFract="0.85690065"
                           y3="0.73935"
                           yFract="0.16713082"
                           z3="6.30229"
                           zFract="0.37425474"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.31323"
                           xFract="0.43267039"
                           y3="4.37062"
                           yFract="0.98797789"
                           z3="16.81606"
                           zFract="0.99860371"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59731"
                           xFract="0.67251328"
                           y3="1.45146"
                           yFract="0.32810288"
                           z3="2.24439"
                           zFract="0.1332807"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.16123"
                           xFract="0.52329132"
                           y3="4.35061"
                           yFract="0.98345473"
                           z3="12.83698"
                           zFract="0.76231031"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78889"
                           xFract="0.82441705"
                           y3="0.73157"
                           yFract="0.16537212"
                           z3="14.76862"
                           zFract="0.87701868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08604"
                           xFract="0.47462573"
                           y3="4.34832"
                           yFract="0.98293703"
                           z3="8.41536"
                           zFract="0.49973714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48672"
                           xFract="0.65233298"
                           y3="1.46446"
                           yFract="0.3310415"
                           z3="10.53333"
                           zFract="0.62551052"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37054"
                           xFract="0.5350077"
                           y3="2.35969"
                           yFract="0.53340785"
                           z3="4.20584"
                           zFract="0.2497593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60456"
                           xFract="0.83252827"
                           y3="2.85465"
                           yFract="0.64529375"
                           z3="6.25377"
                           zFract="0.37137343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.11196"
                           xFract="0.45437302"
                           y3="2.09414"
                           yFract="0.47338026"
                           z3="0.09757"
                           zFract="0.00579409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.4447"
                           xFract="0.70774946"
                           y3="3.75959"
                           yFract="0.84985504"
                           z3="2.05735"
                           zFract="0.12217353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.55613"
                           xFract="0.57008058"
                           y3="2.34855"
                           yFract="0.5308897"
                           z3="12.53367"
                           zFract="0.74429857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.50842"
                           xFract="0.83359761"
                           y3="3.03063"
                           yFract="0.68507398"
                           z3="14.65997"
                           zFract="0.87056662"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24868"
                           xFract="0.50391593"
                           y3="2.29567"
                           yFract="0.51893611"
                           z3="8.38811"
                           zFract="0.49811893"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22475"
                           xFract="0.68244724"
                           y3="3.91669"
                           yFract="0.88536742"
                           z3="10.5039"
                           zFract="0.62376285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s14;s4s9;s13s14;s6s11;s10s16;s8s15;s2s4s9s10s17s20;s2s7s9s10s15s18s25;s4s20;s4s17s20s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42803"
                           xFract="0.01717959"
                           y3="4.35746"
                           yFract="0.98500261"
                           z3="4.21865"
                           zFract="0.25052001"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31812"
                           xFract="0.34149132"
                           y3="0.73833"
                           yFract="0.16689967"
                           z3="6.31412"
                           zFract="0.37495725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.18649"
                           xFract="0.90933597"
                           y3="4.25833"
                           yFract="0.9625953"
                           z3="16.62688"
                           zFract="0.98736946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05077"
                           xFract="0.20037498"
                           y3="1.6849"
                           yFract="0.38087139"
                           z3="2.01942"
                           zFract="0.11992109"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24397"
                           xFract="0.07146436"
                           y3="0.20972"
                           yFract="0.04740723"
                           z3="12.55863"
                           zFract="0.74578079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24618"
                           xFract="0.32368269"
                           y3="0.70537"
                           yFract="0.15944905"
                           z3="14.77276"
                           zFract="0.87726453"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61119"
                           xFract="0.99856255"
                           y3="4.31217"
                           yFract="0.97476592"
                           z3="8.31285"
                           zFract="0.49364969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06949"
                           xFract="0.17477864"
                           y3="1.66673"
                           yFract="0.37676404"
                           z3="10.55619"
                           zFract="0.62686804"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.89099"
                           xFract="0.99082414"
                           y3="2.02703"
                           yFract="0.45821067"
                           z3="4.1616"
                           zFract="0.24713216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02451"
                           xFract="0.33570745"
                           y3="2.92775"
                           yFract="0.66181743"
                           z3="6.38645"
                           zFract="0.37925249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60599"
                           xFract="0.94079206"
                           y3="2.0780"
                           yFract="0.46973237"
                           z3="16.80555"
                           zFract="0.99797959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41208"
                           xFract="0.13752343"
                           y3="3.66254"
                           yFract="0.82791627"
                           z3="2.10514"
                           zFract="0.12501148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.08663"
                           xFract="0.03629754"
                           y3="2.20324"
                           yFract="0.49804181"
                           z3="12.69599"
                           zFract="0.75393777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06226"
                           xFract="0.35182876"
                           y3="3.0050"
                           yFract="0.67927979"
                           z3="14.89645"
                           zFract="0.88460973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76665"
                           xFract="0.97163217"
                           y3="2.07259"
                           yFract="0.46850947"
                           z3="8.5183"
                           zFract="0.50585012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39557"
                           xFract="0.1409759"
                           y3="3.66449"
                           yFract="0.82835707"
                           z3="10.55662"
                           zFract="0.62689357"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02764"
                           xFract="0.48378885"
                           y3="4.32824"
                           yFract="0.97839796"
                           z3="4.1738"
                           zFract="0.24785664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96765"
                           xFract="0.86002456"
                           y3="0.73699"
                           yFract="0.16659735"
                           z3="6.2985"
                           zFract="0.37402968"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.31914"
                           xFract="0.43070981"
                           y3="4.36351"
                           yFract="0.98637067"
                           z3="16.79599"
                           zFract="0.99741188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59241"
                           xFract="0.67396147"
                           y3="1.47276"
                           yFract="0.33291774"
                           z3="2.2474"
                           zFract="0.13345944"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1723"
                           xFract="0.52565058"
                           y3="4.35231"
                           yFract="0.98383902"
                           z3="12.84064"
                           zFract="0.76252765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78499"
                           xFract="0.82177735"
                           y3="0.71497"
                           yFract="0.16161969"
                           z3="14.77154"
                           zFract="0.87719208"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09104"
                           xFract="0.47232225"
                           y3="4.3366"
                           yFract="0.98028772"
                           z3="8.4201"
                           zFract="0.50001862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49626"
                           xFract="0.65500531"
                           y3="1.47158"
                           yFract="0.33265098"
                           z3="10.54464"
                           zFract="0.62618215"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.39125"
                           xFract="0.53949826"
                           y3="2.36355"
                           yFract="0.53428041"
                           z3="4.19659"
                           zFract="0.24921"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61639"
                           xFract="0.83501597"
                           y3="2.85617"
                           yFract="0.64563735"
                           z3="6.25627"
                           zFract="0.37152189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.09998"
                           xFract="0.45144455"
                           y3="2.08898"
                           yFract="0.47221384"
                           z3="0.09599"
                           zFract="0.00570026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.44841"
                           xFract="0.70765293"
                           y3="3.75231"
                           yFract="0.8482094"
                           z3="2.0694"
                           zFract="0.1228891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.57144"
                           xFract="0.57361122"
                           y3="2.35327"
                           yFract="0.53195666"
                           z3="12.52828"
                           zFract="0.74397849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51118"
                           xFract="0.8360876"
                           y3="3.04788"
                           yFract="0.68897334"
                           z3="14.65227"
                           zFract="0.87010936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2509"
                           xFract="0.50502755"
                           y3="2.30166"
                           yFract="0.52029015"
                           z3="8.37298"
                           zFract="0.49722045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23058"
                           xFract="0.68597338"
                           y3="3.93779"
                           yFract="0.89013708"
                           z3="10.50274"
                           zFract="0.62369397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s14;s4s9;s13s14;s6s11;s10s16;s8s15;s2s4s9s10s17s20;s2s7s9s10s15s18s25;s4s20;s4s17s20s25s27;s5s8s13s21s24;s3s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42838"
                           xFract="0.0153151"
                           y3="4.34157"
                           yFract="0.98141067"
                           z3="4.21347"
                           zFract="0.2502124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30755"
                           xFract="0.34036132"
                           y3="0.74664"
                           yFract="0.16877814"
                           z3="6.31376"
                           zFract="0.37493587"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.16637"
                           xFract="0.90529546"
                           y3="4.25743"
                           yFract="0.96239185"
                           z3="16.61483"
                           zFract="0.98665388"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05626"
                           xFract="0.20209623"
                           y3="1.69062"
                           yFract="0.38216439"
                           z3="2.02354"
                           zFract="0.12016576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25524"
                           xFract="0.07502354"
                           y3="0.22169"
                           yFract="0.05011305"
                           z3="12.56815"
                           zFract="0.74634613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24392"
                           xFract="0.32169973"
                           y3="0.69174"
                           yFract="0.15636799"
                           z3="14.7700"
                           zFract="0.87710063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61242"
                           xFract="0.99713509"
                           y3="4.29741"
                           yFract="0.97142942"
                           z3="8.31196"
                           zFract="0.49359684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08769"
                           xFract="0.17182154"
                           y3="1.67209"
                           yFract="0.37797566"
                           z3="10.56892"
                           zFract="0.62762399"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87644"
                           xFract="0.98822216"
                           y3="2.02921"
                           yFract="0.45870345"
                           z3="4.16603"
                           zFract="0.24739523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02435"
                           xFract="0.33382026"
                           y3="2.91133"
                           yFract="0.65810569"
                           z3="6.39097"
                           zFract="0.37952091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58635"
                           xFract="0.93581812"
                           y3="2.06801"
                           yFract="0.46747412"
                           z3="16.81612"
                           zFract="0.99860727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4265"
                           xFract="0.13333628"
                           y3="3.65047"
                           yFract="0.82518785"
                           z3="2.12065"
                           zFract="0.12593253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.0714"
                           xFract="0.04004987"
                           y3="2.21006"
                           yFract="0.49958348"
                           z3="12.68452"
                           zFract="0.75325663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06145"
                           xFract="0.3536843"
                           y3="3.02282"
                           yFract="0.68330799"
                           z3="14.90873"
                           zFract="0.88533896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7601"
                           xFract="0.97112752"
                           y3="2.07947"
                           yFract="0.47006469"
                           z3="8.51282"
                           zFract="0.5055247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4041"
                           xFract="0.13806953"
                           y3="3.65355"
                           yFract="0.82588409"
                           z3="10.54986"
                           zFract="0.62649214"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01317"
                           xFract="0.48620224"
                           y3="4.32453"
                           yFract="0.97755932"
                           z3="4.17256"
                           zFract="0.24778301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.98503"
                           xFract="0.8630777"
                           y3="0.7339"
                           yFract="0.16589886"
                           z3="6.29459"
                           zFract="0.37379748"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.32494"
                           xFract="0.42870069"
                           y3="4.35578"
                           yFract="0.98462331"
                           z3="16.7764"
                           zFract="0.99624854"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58672"
                           xFract="0.67529456"
                           y3="1.49441"
                           yFract="0.33781171"
                           z3="2.24918"
                           zFract="0.13356515"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.18358"
                           xFract="0.52812102"
                           y3="4.35463"
                           yFract="0.98436346"
                           z3="12.84287"
                           zFract="0.76266008"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78084"
                           xFract="0.81919608"
                           y3="0.69932"
                           yFract="0.15808201"
                           z3="14.7737"
                           zFract="0.87732035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09593"
                           xFract="0.4700437"
                           y3="4.32491"
                           yFract="0.9776452"
                           z3="8.42523"
                           zFract="0.50032326"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50562"
                           xFract="0.65771701"
                           y3="1.47936"
                           yFract="0.33440965"
                           z3="10.5563"
                           zFract="0.62687457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.41215"
                           xFract="0.54387683"
                           y3="2.36609"
                           yFract="0.53485458"
                           z3="4.18702"
                           zFract="0.2486417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62904"
                           xFract="0.83771053"
                           y3="2.8581"
                           yFract="0.64607363"
                           z3="6.2593"
                           zFract="0.37170183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.08783"
                           xFract="0.44847714"
                           y3="2.08377"
                           yFract="0.47103612"
                           z3="0.09295"
                           zFract="0.00551974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.45002"
                           xFract="0.70715433"
                           y3="3.74511"
                           yFract="0.84658184"
                           z3="2.08214"
                           zFract="0.12364565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.58673"
                           xFract="0.5771402"
                           y3="2.35801"
                           yFract="0.53302814"
                           z3="12.52307"
                           zFract="0.7436691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51492"
                           xFract="0.83872084"
                           y3="3.0647"
                           yFract="0.6927755"
                           z3="14.6437"
                           zFract="0.86960044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25331"
                           xFract="0.50607464"
                           y3="2.30675"
                           yFract="0.52144075"
                           z3="8.35779"
                           zFract="0.49631841"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23709"
                           xFract="0.68961568"
                           y3="3.95874"
                           yFract="0.89487282"
                           z3="10.50162"
                           zFract="0.62362746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s14;s4s9;s13s14;s6s11;s10s16;s8s15;s2s4s9s10s17s20;s2s7s9s10s15s18s25;s4;s4s17s20s25s27;s5s8s13s21s24;s3s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42889"
                           xFract="0.01348598"
                           y3="4.32627"
                           yFract="0.97795211"
                           z3="4.20824"
                           zFract="0.24990182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29724"
                           xFract="0.33929918"
                           y3="0.7551"
                           yFract="0.17069052"
                           z3="6.31307"
                           zFract="0.3748949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.14697"
                           xFract="0.90142416"
                           y3="4.25678"
                           yFract="0.96224492"
                           z3="16.60485"
                           zFract="0.98606123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06111"
                           xFract="0.20356787"
                           y3="1.69524"
                           yFract="0.38320875"
                           z3="2.02952"
                           zFract="0.12052087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26663"
                           xFract="0.07856665"
                           y3="0.23331"
                           yFract="0.05273975"
                           z3="12.5784"
                           zFract="0.74695481"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24146"
                           xFract="0.3197703"
                           y3="0.67893"
                           yFract="0.15347229"
                           z3="14.76657"
                           zFract="0.87689694"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61317"
                           xFract="0.99565548"
                           y3="4.28302"
                           yFract="0.96817657"
                           z3="8.3117"
                           zFract="0.4935814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1051"
                           xFract="0.16898518"
                           y3="1.67715"
                           yFract="0.37911947"
                           z3="10.58155"
                           zFract="0.62837401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86214"
                           xFract="0.98575275"
                           y3="2.03213"
                           yFract="0.45936352"
                           z3="4.17135"
                           zFract="0.24771115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02414"
                           xFract="0.33190406"
                           y3="2.89474"
                           yFract="0.65435552"
                           z3="6.39474"
                           zFract="0.37974479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56614"
                           xFract="0.93075294"
                           y3="2.0582"
                           yFract="0.46525657"
                           z3="16.8274"
                           zFract="0.99927712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43915"
                           xFract="0.12952842"
                           y3="3.63869"
                           yFract="0.82252498"
                           z3="2.13613"
                           zFract="0.12685179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.05599"
                           xFract="0.04393464"
                           y3="2.21774"
                           yFract="0.50131954"
                           z3="12.67316"
                           zFract="0.75258203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05994"
                           xFract="0.35528865"
                           y3="3.03963"
                           yFract="0.68710789"
                           z3="14.92051"
                           zFract="0.8860385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75361"
                           xFract="0.9706561"
                           y3="2.08654"
                           yFract="0.47166286"
                           z3="8.5063"
                           zFract="0.50513751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41267"
                           xFract="0.13520959"
                           y3="3.64309"
                           yFract="0.8235196"
                           z3="10.54262"
                           zFract="0.6260622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0022"
                           xFract="0.48879748"
                           y3="4.32087"
                           yFract="0.97673198"
                           z3="4.17163"
                           zFract="0.24772778"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.00208"
                           xFract="0.86597582"
                           y3="0.73001"
                           yFract="0.16501953"
                           z3="6.29061"
                           zFract="0.37356114"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.33073"
                           xFract="0.42663815"
                           y3="4.34756"
                           yFract="0.98276517"
                           z3="16.75797"
                           zFract="0.9951541"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58032"
                           xFract="0.6764604"
                           y3="1.51581"
                           yFract="0.34264918"
                           z3="2.24959"
                           zFract="0.13358949"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.19492"
                           xFract="0.53067216"
                           y3="4.35756"
                           yFract="0.98502579"
                           z3="12.8435"
                           zFract="0.76269749"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77645"
                           xFract="0.81675206"
                           y3="0.6853"
                           yFract="0.15491279"
                           z3="14.77488"
                           zFract="0.87739042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10062"
                           xFract="0.46783595"
                           y3="4.3135"
                           yFract="0.97506597"
                           z3="8.43065"
                           zFract="0.50064512"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51449"
                           xFract="0.66039042"
                           y3="1.48765"
                           yFract="0.3362836"
                           z3="10.56802"
                           zFract="0.62757055"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.43269"
                           xFract="0.54800634"
                           y3="2.36705"
                           yFract="0.53507159"
                           z3="4.17742"
                           zFract="0.24807161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64233"
                           xFract="0.84056881"
                           y3="2.86037"
                           yFract="0.64658677"
                           z3="6.26281"
                           zFract="0.37191026"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.07565"
                           xFract="0.44550274"
                           y3="2.07855"
                           yFract="0.46985613"
                           z3="0.0884"
                           zFract="0.00524954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.44921"
                           xFract="0.70622493"
                           y3="3.73829"
                           yFract="0.84504018"
                           z3="2.09525"
                           zFract="0.12442418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60178"
                           xFract="0.58062333"
                           y3="2.36276"
                           yFract="0.53410188"
                           z3="12.51815"
                           zFract="0.74337693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.51966"
                           xFract="0.84144474"
                           y3="3.08059"
                           yFract="0.69636744"
                           z3="14.63427"
                           zFract="0.86904045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25587"
                           xFract="0.50702112"
                           y3="2.31069"
                           yFract="0.52233138"
                           z3="8.3429"
                           zFract="0.49543418"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24416"
                           xFract="0.6932998"
                           y3="3.97909"
                           yFract="0.89947294"
                           z3="10.50059"
                           zFract="0.62356629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9;s13s14;s6s11;s10s16;s8s15;s2s4s9s10s17s20;s2s7s9s10s15s18s25;s4;s4s17s20s25s27;s5s8s13s21s24;s3s11s14s29;s2s7s10s15s23s24s26;s7s8s16s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42942"
                           xFract="0.0117784"
                           y3="4.31208"
                           yFract="0.97474446"
                           z3="4.20317"
                           zFract="0.24960075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28756"
                           xFract="0.33835585"
                           y3="0.76352"
                           yFract="0.17259386"
                           z3="6.31201"
                           zFract="0.37483195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.12866"
                           xFract="0.89778319"
                           y3="4.25628"
                           yFract="0.96213189"
                           z3="16.59743"
                           zFract="0.9856206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06516"
                           xFract="0.20474048"
                           y3="1.6986"
                           yFract="0.38396827"
                           z3="2.03736"
                           zFract="0.12098644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27806"
                           xFract="0.0820543"
                           y3="0.24437"
                           yFract="0.05523986"
                           z3="12.58913"
                           zFract="0.747592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23883"
                           xFract="0.31795339"
                           y3="0.66741"
                           yFract="0.1508682"
                           z3="14.76248"
                           zFract="0.87665406"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61338"
                           xFract="0.99415154"
                           y3="4.26935"
                           yFract="0.96508647"
                           z3="8.31211"
                           zFract="0.49360575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12119"
                           xFract="0.16636315"
                           y3="1.68182"
                           yFract="0.38017512"
                           z3="10.5937"
                           zFract="0.62909553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.84854"
                           xFract="0.98349272"
                           y3="2.03569"
                           yFract="0.46016825"
                           z3="4.17752"
                           zFract="0.24807755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0239"
                           xFract="0.33000912"
                           y3="2.87839"
                           yFract="0.65065961"
                           z3="6.39756"
                           zFract="0.37991225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.54561"
                           xFract="0.92566128"
                           y3="2.04871"
                           yFract="0.46311135"
                           z3="16.83917"
                           zFract="0.99997607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44951"
                           xFract="0.12624007"
                           y3="3.62754"
                           yFract="0.82000452"
                           z3="2.15124"
                           zFract="0.12774908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.04064"
                           xFract="0.04790147"
                           y3="2.22625"
                           yFract="0.50324323"
                           z3="12.66232"
                           zFract="0.75193831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05776"
                           xFract="0.35657647"
                           y3="3.0548"
                           yFract="0.69053707"
                           z3="14.93136"
                           zFract="0.88668282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74732"
                           xFract="0.97021478"
                           y3="2.09353"
                           yFract="0.47324295"
                           z3="8.49882"
                           zFract="0.50469332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42119"
                           xFract="0.13245776"
                           y3="3.6335"
                           yFract="0.82135178"
                           z3="10.53506"
                           zFract="0.62561325"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0182"
                           xFract="0.49152961"
                           y3="4.31733"
                           yFract="0.97593176"
                           z3="4.17106"
                           zFract="0.24769393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.01837"
                           xFract="0.86862909"
                           y3="0.72527"
                           yFract="0.16394805"
                           z3="6.28663"
                           zFract="0.37332479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.33661"
                           xFract="0.42452407"
                           y3="4.33904"
                           yFract="0.98083923"
                           z3="16.74138"
                           zFract="0.99416892"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57326"
                           xFract="0.67739984"
                           y3="1.53635"
                           yFract="0.34729224"
                           z3="2.24849"
                           zFract="0.13352417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.20619"
                           xFract="0.53327515"
                           y3="4.36107"
                           yFract="0.98581923"
                           z3="12.84237"
                           zFract="0.76263039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77186"
                           xFract="0.81452433"
                           y3="0.67354"
                           yFract="0.15225444"
                           z3="14.77491"
                           zFract="0.8773922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10503"
                           xFract="0.46574404"
                           y3="4.30263"
                           yFract="0.9726088"
                           z3="8.43628"
                           zFract="0.50097945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52256"
                           xFract="0.66294678"
                           y3="1.49629"
                           yFract="0.33823667"
                           z3="10.57952"
                           zFract="0.62825346"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.45231"
                           xFract="0.55175457"
                           y3="2.36623"
                           yFract="0.53488624"
                           z3="4.16814"
                           zFract="0.24752053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65606"
                           xFract="0.84354488"
                           y3="2.86292"
                           yFract="0.6471632"
                           z3="6.26671"
                           zFract="0.37214186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.06353"
                           xFract="0.44253556"
                           y3="2.07329"
                           yFract="0.46866711"
                           z3="0.08236"
                           zFract="0.00489086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.44574"
                           xFract="0.70485052"
                           y3="3.73214"
                           yFract="0.84364997"
                           z3="2.10838"
                           zFract="0.12520389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.61635"
                           xFract="0.58401815"
                           y3="2.36756"
                           yFract="0.53518692"
                           z3="12.51367"
                           zFract="0.74311089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.52538"
                           xFract="0.84419885"
                           y3="3.09505"
                           yFract="0.69963612"
                           z3="14.62408"
                           zFract="0.86843533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25853"
                           xFract="0.50783346"
                           y3="2.31327"
                           yFract="0.52291459"
                           z3="8.32868"
                           zFract="0.49458974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25168"
                           xFract="0.69695673"
                           y3="3.99842"
                           yFract="0.90384248"
                           z3="10.49966"
                           zFract="0.62351106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;s3;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9;s13s14;s6s11;s10s16;s8s15;s2s4s9s17s20;s2s7s9s10s15s18s25;s4;s4s17s20s25s27;s5s8s13s21s24;s3s11s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42984"
                           xFract="0.0102698"
                           y3="4.29946"
                           yFract="0.97189171"
                           z3="4.19845"
                           zFract="0.24932046"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27889"
                           xFract="0.33758311"
                           y3="0.7717"
                           yFract="0.17444294"
                           z3="6.31055"
                           zFract="0.37474525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.11177"
                           xFract="0.8944236"
                           y3="4.25581"
                           yFract="0.96202564"
                           z3="16.59293"
                           zFract="0.98535338"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06829"
                           xFract="0.20558041"
                           y3="1.70061"
                           yFract="0.38442264"
                           z3="2.04702"
                           zFract="0.12156009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.28943"
                           xFract="0.08544657"
                           y3="0.25469"
                           yFract="0.0575727"
                           z3="12.60005"
                           zFract="0.74824047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23607"
                           xFract="0.31630543"
                           y3="0.65761"
                           yFract="0.14865291"
                           z3="14.7578"
                           zFract="0.87637615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61302"
                           xFract="0.99265695"
                           y3="4.25675"
                           yFract="0.96223824"
                           z3="8.31318"
                           zFract="0.49366929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13545"
                           xFract="0.16404851"
                           y3="1.68604"
                           yFract="0.38112904"
                           z3="10.60503"
                           zFract="0.62976835"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.83606"
                           xFract="0.98150846"
                           y3="2.03975"
                           yFract="0.46108601"
                           z3="4.1845"
                           zFract="0.24849205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02364"
                           xFract="0.3281792"
                           y3="2.86265"
                           yFract="0.64710158"
                           z3="6.39928"
                           zFract="0.38001439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.52502"
                           xFract="0.92061326"
                           y3="2.03971"
                           yFract="0.4610769"
                           z3="0.01168"
                           zFract="0.0006936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45719"
                           xFract="0.12357922"
                           y3="3.6173"
                           yFract="0.81768977"
                           z3="2.16564"
                           zFract="0.12860421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.02558"
                           xFract="0.05190647"
                           y3="2.2356"
                           yFract="0.5053568"
                           z3="12.65238"
                           zFract="0.75134803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05493"
                           xFract="0.35748274"
                           y3="3.06772"
                           yFract="0.69345763"
                           z3="14.94085"
                           zFract="0.88724637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74136"
                           xFract="0.96979738"
                           y3="2.10016"
                           yFract="0.47474166"
                           z3="8.49051"
                           zFract="0.50419984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42953"
                           xFract="0.12987906"
                           y3="3.62513"
                           yFract="0.81945975"
                           z3="10.52731"
                           zFract="0.62515303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03454"
                           xFract="0.49434299"
                           y3="4.31392"
                           yFract="0.97516094"
                           z3="4.17089"
                           zFract="0.24768384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.03349"
                           xFract="0.87095386"
                           y3="0.71965"
                           yFract="0.16267766"
                           z3="6.2827"
                           zFract="0.37309141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.34271"
                           xFract="0.42235676"
                           y3="4.33043"
                           yFract="0.97889294"
                           z3="16.72725"
                           zFract="0.99332982"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56566"
                           xFract="0.67806741"
                           y3="1.55542"
                           yFract="0.35160301"
                           z3="2.24582"
                           zFract="0.13336562"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.21727"
                           xFract="0.53590536"
                           y3="4.36515"
                           yFract="0.98674151"
                           z3="12.83939"
                           zFract="0.76245342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76711"
                           xFract="0.812584"
                           y3="0.6646"
                           yFract="0.15023356"
                           z3="14.77365"
                           zFract="0.87731738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10906"
                           xFract="0.46381469"
                           y3="4.29254"
                           yFract="0.97032796"
                           z3="8.44202"
                           zFract="0.50132032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52955"
                           xFract="0.66530979"
                           y3="1.50509"
                           yFract="0.34022591"
                           z3="10.59051"
                           zFract="0.62890609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47049"
                           xFract="0.5549971"
                           y3="2.36343"
                           yFract="0.5342533"
                           z3="4.15952"
                           zFract="0.24700864"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67001"
                           xFract="0.84658436"
                           y3="2.86565"
                           yFract="0.64778032"
                           z3="6.27091"
                           zFract="0.37239127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.05154"
                           xFract="0.43959043"
                           y3="2.0680"
                           yFract="0.4674713"
                           z3="0.07491"
                           zFract="0.00444845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.43946"
                           xFract="0.70303338"
                           y3="3.72694"
                           yFract="0.84247451"
                           z3="2.12119"
                           zFract="0.1259646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.63025"
                           xFract="0.58728858"
                           y3="2.37242"
                           yFract="0.53628552"
                           z3="12.50974"
                           zFract="0.74287751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.5320"
                           xFract="0.84692119"
                           y3="3.10767"
                           yFract="0.70248887"
                           z3="14.61323"
                           zFract="0.86779101"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26125"
                           xFract="0.50848348"
                           y3="2.31431"
                           yFract="0.52314969"
                           z3="8.31542"
                           zFract="0.49380231"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25949"
                           xFract="0.70050993"
                           y3="4.01633"
                           yFract="0.90789104"
                           z3="10.49886"
                           zFract="0.62346356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s8s15;s2s4s9s17s20;s2s7s9s10s15s18s25;s4s11;s4s17s20s25s27;s5s8s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.43003"
                           xFract="0.00903115"
                           y3="4.28883"
                           yFract="0.9694888"
                           z3="4.19429"
                           zFract="0.24907342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27155"
                           xFract="0.33702101"
                           y3="0.77944"
                           yFract="0.17619257"
                           z3="6.30868"
                           zFract="0.3746342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.09652"
                           xFract="0.89137715"
                           y3="4.25527"
                           yFract="0.96190357"
                           z3="16.59161"
                           zFract="0.98527499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07042"
                           xFract="0.20606068"
                           y3="1.70117"
                           yFract="0.38454922"
                           z3="2.05838"
                           zFract="0.12223469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.30065"
                           xFract="0.08871227"
                           y3="0.26415"
                           yFract="0.05971113"
                           z3="12.61089"
                           zFract="0.74888419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23323"
                           xFract="0.31487803"
                           y3="0.6499"
                           yFract="0.14691006"
                           z3="14.75258"
                           zFract="0.87606616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61206"
                           xFract="0.99120087"
                           y3="4.24553"
                           yFract="0.95970196"
                           z3="8.3149"
                           zFract="0.49377143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14745"
                           xFract="0.16212092"
                           y3="1.68977"
                           yFract="0.38197221"
                           z3="10.6152"
                           zFract="0.63037228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.82509"
                           xFract="0.97986275"
                           y3="2.04419"
                           yFract="0.46208967"
                           z3="4.19224"
                           zFract="0.24895168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02337"
                           xFract="0.3264581"
                           y3="2.84789"
                           yFract="0.64376509"
                           z3="6.39981"
                           zFract="0.38004586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5046"
                           xFract="0.9156652"
                           y3="2.0313"
                           yFract="0.45917582"
                           z3="0.02386"
                           zFract="0.0014169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46188"
                           xFract="0.12163821"
                           y3="3.60825"
                           yFract="0.81564402"
                           z3="2.17905"
                           zFract="0.12940055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.01103"
                           xFract="0.05590432"
                           y3="2.24577"
                           yFract="0.50765573"
                           z3="12.6437"
                           zFract="0.75083258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05153"
                           xFract="0.35796661"
                           y3="3.07789"
                           yFract="0.69575656"
                           z3="14.94857"
                           zFract="0.88770482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73587"
                           xFract="0.96940191"
                           y3="2.10617"
                           yFract="0.47610022"
                           z3="8.48149"
                           zFract="0.5036642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43759"
                           xFract="0.12752811"
                           y3="3.61829"
                           yFract="0.81791356"
                           z3="10.51951"
                           zFract="0.62468983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05097"
                           xFract="0.49719207"
                           y3="4.31067"
                           yFract="0.97442628"
                           z3="4.17113"
                           zFract="0.24769809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04709"
                           xFract="0.87287707"
                           y3="0.71311"
                           yFract="0.1611993"
                           z3="6.27888"
                           zFract="0.37286456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.34915"
                           xFract="0.42013645"
                           y3="4.32194"
                           yFract="0.97697377"
                           z3="16.71613"
                           zFract="0.99266948"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5576"
                           xFract="0.67841889"
                           y3="1.57249"
                           yFract="0.35546168"
                           z3="2.24152"
                           zFract="0.13311026"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.22806"
                           xFract="0.53853758"
                           y3="4.36975"
                           yFract="0.98778134"
                           z3="12.83451"
                           zFract="0.76216363"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76227"
                           xFract="0.81098999"
                           y3="0.65888"
                           yFract="0.14894055"
                           z3="14.77103"
                           zFract="0.8771618"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11265"
                           xFract="0.46207771"
                           y3="4.28339"
                           yFract="0.9682596"
                           z3="8.44781"
                           zFract="0.50166415"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53524"
                           xFract="0.66741606"
                           y3="1.51387"
                           yFract="0.34221063"
                           z3="10.60074"
                           zFract="0.62951359"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.48674"
                           xFract="0.55762559"
                           y3="2.35854"
                           yFract="0.53314792"
                           z3="4.15188"
                           zFract="0.24655495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68399"
                           xFract="0.84964214"
                           y3="2.86849"
                           yFract="0.6484223"
                           z3="6.2753"
                           zFract="0.37265197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.03969"
                           xFract="0.43666594"
                           y3="2.06265"
                           yFract="0.46626193"
                           z3="0.06619"
                           zFract="0.00393062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.43032"
                           xFract="0.7007886"
                           y3="3.72291"
                           yFract="0.84156353"
                           z3="2.13338"
                           zFract="0.12668849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.6433"
                           xFract="0.59040279"
                           y3="2.37737"
                           yFract="0.53740447"
                           z3="12.50647"
                           zFract="0.74268333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.53943"
                           xFract="0.84955797"
                           y3="3.11813"
                           yFract="0.70485335"
                           z3="14.60184"
                           zFract="0.86711463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26397"
                           xFract="0.50894476"
                           y3="2.31368"
                           yFract="0.52300728"
                           z3="8.3034"
                           zFract="0.49308852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26747"
                           xFract="0.70390314"
                           y3="4.03253"
                           yFract="0.91155305"
                           z3="10.49819"
                           zFract="0.62342377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s8s15;s2s4s9s17s20;s2s7s9s10s15s18s25;s4s11;s4s17s20s25s27;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42991"
                           xFract="0.00811427"
                           y3="4.28051"
                           yFract="0.96760807"
                           z3="4.19085"
                           zFract="0.24886914"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26585"
                           xFract="0.33671441"
                           y3="0.7866"
                           yFract="0.17781108"
                           z3="6.30638"
                           zFract="0.37449762"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.08307"
                           xFract="0.88866613"
                           y3="4.25458"
                           yFract="0.96174759"
                           z3="16.59355"
                           zFract="0.98539019"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0715"
                           xFract="0.20616586"
                           y3="1.70023"
                           yFract="0.38433674"
                           z3="2.0713"
                           zFract="0.12300193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.31164"
                           xFract="0.09182557"
                           y3="0.27266"
                           yFract="0.06163482"
                           z3="12.6214"
                           zFract="0.74950832"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2304"
                           xFract="0.31371934"
                           y3="0.64455"
                           yFract="0.1457007"
                           z3="14.74695"
                           zFract="0.87573183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61045"
                           xFract="0.98980065"
                           y3="4.23593"
                           yFract="0.95753188"
                           z3="8.31726"
                           zFract="0.49391158"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.15684"
                           xFract="0.16064437"
                           y3="1.69297"
                           yFract="0.38269556"
                           z3="10.62391"
                           zFract="0.63088952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.81595"
                           xFract="0.97860355"
                           y3="2.04888"
                           yFract="0.46314984"
                           z3="4.20066"
                           zFract="0.24945169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02311"
                           xFract="0.32488249"
                           y3="2.8344"
                           yFract="0.64071567"
                           z3="6.39904"
                           zFract="0.38000014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.48454"
                           xFract="0.91086673"
                           y3="2.02359"
                           yFract="0.45743297"
                           z3="0.03598"
                           zFract="0.00213663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46345"
                           xFract="0.12046734"
                           y3="3.60061"
                           yFract="0.813917"
                           z3="2.19124"
                           zFract="0.13012444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.99713"
                           xFract="0.05986985"
                           y3="2.25678"
                           yFract="0.51014454"
                           z3="12.63657"
                           zFract="0.75040917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04765"
                           xFract="0.35800048"
                           y3="3.08491"
                           yFract="0.69734343"
                           z3="14.95417"
                           zFract="0.88803737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73093"
                           xFract="0.96901917"
                           y3="2.11134"
                           yFract="0.47726889"
                           z3="8.47191"
                           zFract="0.5030953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4453"
                           xFract="0.12544572"
                           y3="3.61322"
                           yFract="0.81676749"
                           z3="10.51177"
                           zFract="0.6242302"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06727"
                           xFract="0.50003718"
                           y3="4.30761"
                           yFract="0.97373457"
                           z3="4.17183"
                           zFract="0.24773966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05888"
                           xFract="0.87433858"
                           y3="0.70562"
                           yFract="0.15950618"
                           z3="6.2752"
                           zFract="0.37264603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.35605"
                           xFract="0.41786226"
                           y3="4.31377"
                           yFract="0.97512694"
                           z3="16.70845"
                           zFract="0.99221341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54918"
                           xFract="0.67842637"
                           y3="1.58714"
                           yFract="0.35877331"
                           z3="2.23558"
                           zFract="0.13275752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.23851"
                           xFract="0.54116088"
                           y3="4.37486"
                           yFract="0.98893646"
                           z3="12.8277"
                           zFract="0.76175922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7574"
                           xFract="0.80978909"
                           y3="0.65669"
                           yFract="0.1484455"
                           z3="14.76706"
                           zFract="0.87692604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11574"
                           xFract="0.46056068"
                           y3="4.27532"
                           yFract="0.96643538"
                           z3="8.45355"
                           zFract="0.50200501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53945"
                           xFract="0.66921111"
                           y3="1.52246"
                           yFract="0.3441524"
                           z3="10.60998"
                           zFract="0.6300623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.50066"
                           xFract="0.55955041"
                           y3="2.35146"
                           yFract="0.53154749"
                           z3="4.1455"
                           zFract="0.24617608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69783"
                           xFract="0.8526793"
                           y3="2.87139"
                           yFract="0.64907785"
                           z3="6.27981"
                           zFract="0.37291979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.02797"
                           xFract="0.43375559"
                           y3="2.0572"
                           yFract="0.46502996"
                           z3="0.05637"
                           zFract="0.00334747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.41835"
                           xFract="0.69814352"
                           y3="3.72024"
                           yFract="0.84095997"
                           z3="2.1447"
                           zFract="0.12736071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.65538"
                           xFract="0.59334179"
                           y3="2.38245"
                           yFract="0.53855281"
                           z3="12.50396"
                           zFract="0.74253427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.54756"
                           xFract="0.85206165"
                           y3="3.1262"
                           yFract="0.70667758"
                           z3="14.59007"
                           zFract="0.86641568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26665"
                           xFract="0.50919815"
                           y3="2.31128"
                           yFract="0.52246476"
                           z3="8.29279"
                           zFract="0.49245845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27547"
                           xFract="0.70707873"
                           y3="4.04677"
                           yFract="0.914772"
                           z3="10.49765"
                           zFract="0.6233917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s10s15s18s25;s4s11;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.4294"
                           xFract="0.0075597"
                           y3="4.27472"
                           yFract="0.96629924"
                           z3="4.18826"
                           zFract="0.24871533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26205"
                           xFract="0.33669613"
                           y3="0.79302"
                           yFract="0.17926232"
                           z3="6.30364"
                           zFract="0.37433491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.07151"
                           xFract="0.88630137"
                           y3="4.25368"
                           yFract="0.96154415"
                           z3="16.59872"
                           zFract="0.98569721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0715"
                           xFract="0.20588669"
                           y3="1.69776"
                           yFract="0.38377839"
                           z3="2.0856"
                           zFract="0.12385112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.32234"
                           xFract="0.09476794"
                           y3="0.28016"
                           yFract="0.06333019"
                           z3="12.63132"
                           zFract="0.75009741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22764"
                           xFract="0.31286821"
                           y3="0.6418"
                           yFract="0.14507906"
                           z3="14.74103"
                           zFract="0.87538028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60818"
                           xFract="0.98847806"
                           y3="4.22816"
                           yFract="0.95577547"
                           z3="8.32022"
                           zFract="0.49408735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16334"
                           xFract="0.15967367"
                           y3="1.69564"
                           yFract="0.38329912"
                           z3="10.63092"
                           zFract="0.6313058"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80889"
                           xFract="0.97776623"
                           y3="2.0537"
                           yFract="0.4642394"
                           z3="4.20969"
                           zFract="0.24998793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02288"
                           xFract="0.32348455"
                           y3="2.82243"
                           yFract="0.63800986"
                           z3="6.39695"
                           zFract="0.37987602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.46502"
                           xFract="0.90625875"
                           y3="2.01663"
                           yFract="0.45585966"
                           z3="0.04786"
                           zFract="0.00284211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46185"
                           xFract="0.12009564"
                           y3="3.59455"
                           yFract="0.81254713"
                           z3="2.20205"
                           zFract="0.13076638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.98402"
                           xFract="0.06377568"
                           y3="2.26863"
                           yFract="0.51282323"
                           z3="12.63126"
                           zFract="0.75009385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04337"
                           xFract="0.35757288"
                           y3="3.08854"
                           yFract="0.69816399"
                           z3="14.95734"
                           zFract="0.88822561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72664"
                           xFract="0.968645"
                           y3="2.11546"
                           yFract="0.47820022"
                           z3="8.4619"
                           zFract="0.50250087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45254"
                           xFract="0.12367801"
                           y3="3.61012"
                           yFract="0.81606673"
                           z3="10.50419"
                           zFract="0.62378007"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08326"
                           xFract="0.50284308"
                           y3="4.30474"
                           yFract="0.97308581"
                           z3="4.17301"
                           zFract="0.24780973"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06862"
                           xFract="0.87528914"
                           y3="0.69716"
                           yFract="0.1575938"
                           z3="6.2717"
                           zFract="0.37243819"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.36352"
                           xFract="0.41552848"
                           y3="4.30606"
                           yFract="0.9733841"
                           z3="16.70452"
                           zFract="0.99198003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54047"
                           xFract="0.67806738"
                           y3="1.59905"
                           yFract="0.36146556"
                           z3="2.22803"
                           zFract="0.13230918"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.24858"
                           xFract="0.54376517"
                           y3="4.38046"
                           yFract="0.99020234"
                           z3="12.81897"
                           zFract="0.7612408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75258"
                           xFract="0.80901052"
                           y3="0.65815"
                           yFract="0.14877553"
                           z3="14.7618"
                           zFract="0.87661368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11828"
                           xFract="0.45928131"
                           y3="4.2684"
                           yFract="0.96487112"
                           z3="8.45921"
                           zFract="0.50234113"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54209"
                           xFract="0.67065813"
                           y3="1.53069"
                           yFract="0.34601279"
                           z3="10.61803"
                           zFract="0.63054034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.51193"
                           xFract="0.56070442"
                           y3="2.34215"
                           yFract="0.52944297"
                           z3="4.14062"
                           zFract="0.24588628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.71137"
                           xFract="0.85565772"
                           y3="2.87429"
                           yFract="0.6497334"
                           z3="6.28435"
                           zFract="0.37318939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.01632"
                           xFract="0.43084425"
                           y3="2.05162"
                           yFract="0.4637686"
                           z3="0.04564"
                           zFract="0.00271028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.40369"
                           xFract="0.69514137"
                           y3="3.71907"
                           yFract="0.84069549"
                           z3="2.15494"
                           zFract="0.1279688"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.66638"
                           xFract="0.59608859"
                           y3="2.3877"
                           yFract="0.53973957"
                           z3="12.5023"
                           zFract="0.74243569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.55625"
                           xFract="0.854389"
                           y3="3.13174"
                           yFract="0.70792989"
                           z3="14.5781"
                           zFract="0.86570485"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26925"
                           xFract="0.5092313"
                           y3="2.30707"
                           yFract="0.52151309"
                           z3="8.28376"
                           zFract="0.49192221"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28337"
                           xFract="0.70999627"
                           y3="4.0589"
                           yFract="0.91751398"
                           z3="10.49725"
                           zFract="0.62336795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s15s18s25;s4s11;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42846"
                           xFract="0.00738995"
                           y3="4.27159"
                           yFract="0.96559171"
                           z3="4.18662"
                           zFract="0.24861794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26035"
                           xFract="0.33699288"
                           y3="0.79859"
                           yFract="0.18052142"
                           z3="6.30046"
                           zFract="0.37414607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.06184"
                           xFract="0.88427834"
                           y3="4.25253"
                           yFract="0.96128419"
                           z3="16.60698"
                           zFract="0.98618772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07043"
                           xFract="0.20521947"
                           y3="1.69371"
                           yFract="0.38286289"
                           z3="2.10113"
                           zFract="0.12477335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.33268"
                           xFract="0.09752568"
                           y3="0.28665"
                           yFract="0.06479726"
                           z3="12.64043"
                           zFract="0.7506384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22507"
                           xFract="0.31236509"
                           y3="0.6418"
                           yFract="0.14507906"
                           z3="14.73496"
                           zFract="0.87501982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60522"
                           xFract="0.98724418"
                           y3="4.22237"
                           yFract="0.95446664"
                           z3="8.32374"
                           zFract="0.49429638"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16675"
                           xFract="0.15925025"
                           y3="1.6978"
                           yFract="0.38378738"
                           z3="10.63604"
                           zFract="0.63160984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80411"
                           xFract="0.97737977"
                           y3="2.05856"
                           yFract="0.465338"
                           z3="4.21925"
                           zFract="0.25055564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02271"
                           xFract="0.32228937"
                           y3="2.81215"
                           yFract="0.63568607"
                           z3="6.39349"
                           zFract="0.37967056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.44616"
                           xFract="0.90186813"
                           y3="2.01045"
                           yFract="0.45446266"
                           z3="0.05937"
                           zFract="0.00352562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45715"
                           xFract="0.12052407"
                           y3="3.5902"
                           yFract="0.81156382"
                           z3="2.21135"
                           zFract="0.13131865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.97176"
                           xFract="0.06760891"
                           y3="2.28131"
                           yFract="0.51568955"
                           z3="12.62792"
                           zFract="0.7498955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03877"
                           xFract="0.3566848"
                           y3="3.08865"
                           yFract="0.69818885"
                           z3="14.95785"
                           zFract="0.8882559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72309"
                           xFract="0.96827894"
                           y3="2.11837"
                           yFract="0.47885802"
                           z3="8.45156"
                           zFract="0.50188684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45925"
                           xFract="0.12224914"
                           y3="3.6091"
                           yFract="0.81583616"
                           z3="10.49683"
                           zFract="0.62334301"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0988"
                           xFract="0.50558348"
                           y3="4.30207"
                           yFract="0.97248226"
                           z3="4.17472"
                           zFract="0.24791128"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.07614"
                           xFract="0.87569207"
                           y3="0.6877"
                           yFract="0.15545538"
                           z3="6.26839"
                           zFract="0.37224163"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.37166"
                           xFract="0.41312682"
                           y3="4.29891"
                           yFract="0.97176784"
                           z3="16.70452"
                           zFract="0.99198003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53153"
                           xFract="0.67732769"
                           y3="1.60799"
                           yFract="0.36348644"
                           z3="2.21893"
                           zFract="0.13176878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.25825"
                           xFract="0.54634767"
                           y3="4.38656"
                           yFract="0.99158125"
                           z3="12.80832"
                           zFract="0.76060836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74791"
                           xFract="0.80867499"
                           y3="0.66327"
                           yFract="0.14993291"
                           z3="14.7554"
                           zFract="0.87623362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12024"
                           xFract="0.45825224"
                           y3="4.26269"
                           yFract="0.96358037"
                           z3="8.46471"
                           zFract="0.50266774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54307"
                           xFract="0.67172479"
                           y3="1.53843"
                           yFract="0.34776242"
                           z3="10.62473"
                           zFract="0.63093821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.52034"
                           xFract="0.56104649"
                           y3="2.33061"
                           yFract="0.52683436"
                           z3="4.13742"
                           zFract="0.24569626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.72449"
                           xFract="0.85855054"
                           y3="2.87716"
                           yFract="0.65038216"
                           z3="6.28884"
                           zFract="0.37345603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.00466"
                           xFract="0.42790947"
                           y3="2.04585"
                           yFract="0.46246429"
                           z3="0.03419"
                           zFract="0.00203034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38652"
                           xFract="0.69182756"
                           y3="3.71949"
                           yFract="0.84079043"
                           z3="2.16397"
                           zFract="0.12850504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.67622"
                           xFract="0.5986309"
                           y3="2.39315"
                           yFract="0.54097155"
                           z3="12.50155"
                           zFract="0.74239116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.56538"
                           xFract="0.85651089"
                           y3="3.1347"
                           yFract="0.708599"
                           z3="14.56611"
                           zFract="0.86499284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27171"
                           xFract="0.50902908"
                           y3="2.30102"
                           yFract="0.52014549"
                           z3="8.2764"
                           zFract="0.49148515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29104"
                           xFract="0.71261561"
                           y3="4.06879"
                           yFract="0.91974962"
                           z3="10.49696"
                           zFract="0.62335073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s15s18s25;s4s11;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42709"
                           xFract="0.0076118"
                           y3="4.27118"
                           yFract="0.96549902"
                           z3="4.18599"
                           zFract="0.24858053"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26092"
                           xFract="0.33762664"
                           y3="0.80321"
                           yFract="0.18156577"
                           z3="6.29684"
                           zFract="0.3739311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.05405"
                           xFract="0.8825951"
                           y3="4.25113"
                           yFract="0.96096771"
                           z3="16.61812"
                           zFract="0.98684926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06827"
                           xFract="0.20415803"
                           y3="1.68806"
                           yFract="0.38158571"
                           z3="2.1177"
                           zFract="0.12575735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.34259"
                           xFract="0.10008509"
                           y3="0.29213"
                           yFract="0.06603602"
                           z3="12.6485"
                           zFract="0.75111762"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22278"
                           xFract="0.31223552"
                           y3="0.64462"
                           yFract="0.14571652"
                           z3="14.72893"
                           zFract="0.87466173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60156"
                           xFract="0.98610949"
                           y3="4.21867"
                           yFract="0.95363026"
                           z3="8.32778"
                           zFract="0.4945363"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16695"
                           xFract="0.15940098"
                           y3="1.69948"
                           yFract="0.38416715"
                           z3="10.63913"
                           zFract="0.63179334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80175"
                           xFract="0.97746368"
                           y3="2.06339"
                           yFract="0.46642982"
                           z3="4.22925"
                           zFract="0.25114948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02265"
                           xFract="0.3213237"
                           y3="2.80371"
                           yFract="0.63377821"
                           z3="6.38867"
                           zFract="0.37938432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.42807"
                           xFract="0.89772206"
                           y3="2.0051"
                           yFract="0.45325329"
                           z3="0.07034"
                           zFract="0.00417707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44951"
                           xFract="0.12172811"
                           y3="3.58762"
                           yFract="0.81098061"
                           z3="2.21908"
                           zFract="0.13177769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.96041"
                           xFract="0.07135781"
                           y3="2.29482"
                           yFract="0.51874348"
                           z3="12.62669"
                           zFract="0.74982246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03392"
                           xFract="0.35535444"
                           y3="3.08528"
                           yFract="0.69742706"
                           z3="14.95559"
                           zFract="0.88812169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72033"
                           xFract="0.96791608"
                           y3="2.11994"
                           yFract="0.47921292"
                           z3="8.44102"
                           zFract="0.50126093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46532"
                           xFract="0.1211897"
                           y3="3.61024"
                           yFract="0.81609386"
                           z3="10.48977"
                           zFract="0.62292376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11375"
                           xFract="0.50823326"
                           y3="4.29962"
                           yFract="0.97192844"
                           z3="4.17701"
                           zFract="0.24804726"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.08132"
                           xFract="0.87552389"
                           y3="0.67724"
                           yFract="0.15309089"
                           z3="6.26531"
                           zFract="0.37205872"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.38051"
                           xFract="0.41065286"
                           y3="4.29235"
                           yFract="0.97028495"
                           z3="16.70848"
                           zFract="0.99221519"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52239"
                           xFract="0.6761996"
                           y3="1.61384"
                           yFract="0.36480883"
                           z3="2.20838"
                           zFract="0.13114228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.26754"
                           xFract="0.54891342"
                           y3="4.39317"
                           yFract="0.99307544"
                           z3="12.7958"
                           zFract="0.75986488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74346"
                           xFract="0.80878829"
                           y3="0.67198"
                           yFract="0.1519018"
                           z3="14.74804"
                           zFract="0.87579656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12157"
                           xFract="0.45748326"
                           y3="4.25819"
                           yFract="0.96256315"
                           z3="8.47001"
                           zFract="0.50298247"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54238"
                           xFract="0.67239219"
                           y3="1.54553"
                           yFract="0.34936737"
                           z3="10.62993"
                           zFract="0.63124701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.52574"
                           xFract="0.56055405"
                           y3="2.3169"
                           yFract="0.52373521"
                           z3="4.13603"
                           zFract="0.24561371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.73708"
                           xFract="0.86133282"
                           y3="2.87997"
                           yFract="0.65101736"
                           z3="6.29322"
                           zFract="0.37371613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.9929"
                           xFract="0.42492913"
                           y3="2.03985"
                           yFract="0.46110799"
                           z3="0.02224"
                           zFract="0.0013207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.36708"
                           xFract="0.68825246"
                           y3="3.72153"
                           yFract="0.84125157"
                           z3="2.17167"
                           zFract="0.1289623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.68484"
                           xFract="0.60096376"
                           y3="2.39886"
                           yFract="0.54226229"
                           z3="12.50176"
                           zFract="0.74240363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.57482"
                           xFract="0.85840525"
                           y3="3.13511"
                           yFract="0.70869169"
                           z3="14.55431"
                           zFract="0.86429211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27401"
                           xFract="0.5085887"
                           y3="2.29314"
                           yFract="0.51836421"
                           z3="8.27078"
                           zFract="0.49115141"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29838"
                           xFract="0.71490925"
                           y3="4.07637"
                           yFract="0.92146308"
                           z3="10.49679"
                           zFract="0.62334063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s15s18s25;s4s11;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42529"
                           xFract="0.00821849"
                           y3="4.27343"
                           yFract="0.96600764"
                           z3="4.18636"
                           zFract="0.2486025"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26386"
                           xFract="0.33860569"
                           y3="0.80678"
                           yFract="0.18237277"
                           z3="6.29278"
                           zFract="0.37369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04804"
                           xFract="0.88123093"
                           y3="4.24947"
                           yFract="0.96059247"
                           z3="16.63185"
                           zFract="0.9876646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06504"
                           xFract="0.20270401"
                           y3="1.68079"
                           yFract="0.37994233"
                           z3="2.13514"
                           zFract="0.126793"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.35201"
                           xFract="0.1024378"
                           y3="0.29663"
                           yFract="0.06705324"
                           z3="12.65534"
                           zFract="0.75152381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22089"
                           xFract="0.31250751"
                           y3="0.6503"
                           yFract="0.14700048"
                           z3="14.72313"
                           zFract="0.8743173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59717"
                           xFract="0.98507715"
                           y3="4.21714"
                           yFract="0.9532844"
                           z3="8.3323"
                           zFract="0.49480471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16391"
                           xFract="0.16013738"
                           y3="1.70073"
                           yFract="0.38444971"
                           z3="10.64012"
                           zFract="0.63185213"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80188"
                           xFract="0.97802487"
                           y3="2.06813"
                           yFract="0.4675013"
                           z3="4.23958"
                           zFract="0.25176292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02275"
                           xFract="0.32061087"
                           y3="2.79723"
                           yFract="0.6323134"
                           z3="6.38252"
                           zFract="0.37901911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41089"
                           xFract="0.89384908"
                           y3="2.00059"
                           yFract="0.4522338"
                           z3="0.08062"
                           zFract="0.00478753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43914"
                           xFract="0.12367116"
                           y3="3.58685"
                           yFract="0.81080656"
                           z3="2.22519"
                           zFract="0.13214052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.94998"
                           xFract="0.07501703"
                           y3="2.30913"
                           yFract="0.52197826"
                           z3="12.62759"
                           zFract="0.74987591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02891"
                           xFract="0.35361639"
                           y3="3.07858"
                           yFract="0.69591253"
                           z3="14.95049"
                           zFract="0.88781883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71844"
                           xFract="0.96756191"
                           y3="2.12008"
                           yFract="0.47924457"
                           z3="8.43039"
                           zFract="0.50062968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47065"
                           xFract="0.12052038"
                           y3="3.61355"
                           yFract="0.81684208"
                           z3="10.48307"
                           zFract="0.62252588"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12801"
                           xFract="0.51077395"
                           y3="4.2974"
                           yFract="0.97142662"
                           z3="4.17994"
                           zFract="0.24822126"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.08407"
                           xFract="0.87476698"
                           y3="0.66578"
                           yFract="0.15050036"
                           z3="6.2625"
                           zFract="0.37189185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.39009"
                           xFract="0.40810154"
                           y3="4.28637"
                           yFract="0.96893317"
                           z3="16.71631"
                           zFract="0.99268016"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5131"
                           xFract="0.67469176"
                           y3="1.61659"
                           yFract="0.36543047"
                           z3="2.19654"
                           zFract="0.13043918"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.27643"
                           xFract="0.55145964"
                           y3="4.4003"
                           yFract="0.99468718"
                           z3="12.78147"
                           zFract="0.75901391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73932"
                           xFract="0.80934316"
                           y3="0.68406"
                           yFract="0.15463248"
                           z3="14.73995"
                           zFract="0.87531614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12224"
                           xFract="0.45698024"
                           y3="4.2549"
                           yFract="0.96181944"
                           z3="8.47506"
                           zFract="0.50328236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54005"
                           xFract="0.67265603"
                           y3="1.5519"
                           yFract="0.35080731"
                           z3="10.6335"
                           zFract="0.63145901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.52811"
                           xFract="0.55923447"
                           y3="2.30112"
                           yFract="0.52016815"
                           z3="4.13652"
                           zFract="0.24564281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.7490"
                           xFract="0.86397603"
                           y3="2.88271"
                           yFract="0.65163674"
                           z3="6.29743"
                           zFract="0.37396614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.98094"
                           xFract="0.42188251"
                           y3="2.03361"
                           yFract="0.45969743"
                           z3="0.00999"
                           zFract="0.00059325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34566"
                           xFract="0.68447059"
                           y3="3.72517"
                           yFract="0.84207438"
                           z3="2.17798"
                           zFract="0.12933701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69218"
                           xFract="0.60307431"
                           y3="2.40482"
                           yFract="0.54360955"
                           z3="12.50295"
                           zFract="0.74247429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.58445"
                           xFract="0.8600565"
                           y3="3.13304"
                           yFract="0.70822376"
                           z3="14.54293"
                           zFract="0.86361632"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27608"
                           xFract="0.50789872"
                           y3="2.28345"
                           yFract="0.51617379"
                           z3="8.26692"
                           zFract="0.49092219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30525"
                           xFract="0.71684641"
                           y3="4.08161"
                           yFract="0.92264758"
                           z3="10.49673"
                           zFract="0.62333707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s15s18s25;s4s11;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42311"
                           xFract="0.00918891"
                           y3="4.27824"
                           yFract="0.96709494"
                           z3="4.18772"
                           zFract="0.24868327"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26923"
                           xFract="0.33993499"
                           y3="0.80924"
                           yFract="0.18292885"
                           z3="6.2883"
                           zFract="0.37342396"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04374"
                           xFract="0.88017552"
                           y3="4.24758"
                           yFract="0.96016524"
                           z3="16.64784"
                           zFract="0.98861415"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06078"
                           xFract="0.200863"
                           y3="1.67188"
                           yFract="0.37792822"
                           z3="2.15324"
                           zFract="0.12786785"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36086"
                           xFract="0.10457043"
                           y3="0.30017"
                           yFract="0.06785346"
                           z3="12.66074"
                           zFract="0.75184448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21951"
                           xFract="0.3131958"
                           y3="0.65878"
                           yFract="0.14891738"
                           z3="14.71776"
                           zFract="0.87399841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59208"
                           xFract="0.98415643"
                           y3="4.21781"
                           yFract="0.95343585"
                           z3="8.33723"
                           zFract="0.49509747"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.15766"
                           xFract="0.16146151"
                           y3="1.70162"
                           yFract="0.3846509"
                           z3="10.63897"
                           zFract="0.63178384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.8045"
                           xFract="0.97905995"
                           y3="2.07275"
                           yFract="0.46854565"
                           z3="4.25011"
                           zFract="0.25238823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02308"
                           xFract="0.32016799"
                           y3="2.79274"
                           yFract="0.63129844"
                           z3="6.3751"
                           zFract="0.37857849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39472"
                           xFract="0.89027215"
                           y3="1.99695"
                           yFract="0.45141098"
                           z3="0.09001"
                           zFract="0.00534515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42632"
                           xFract="0.12629163"
                           y3="3.58783"
                           yFract="0.81102809"
                           z3="2.22968"
                           zFract="0.13240716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.94049"
                           xFract="0.0785736"
                           y3="2.32416"
                           yFract="0.52537579"
                           z3="12.63057"
                           zFract="0.75005287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02378"
                           xFract="0.35151013"
                           y3="3.06883"
                           yFract="0.69370854"
                           z3="14.94261"
                           zFract="0.88735089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71746"
                           xFract="0.96721635"
                           y3="2.11872"
                           yFract="0.47893714"
                           z3="8.4198"
                           zFract="0.5000008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47511"
                           xFract="0.12026326"
                           y3="3.6190"
                           yFract="0.81807405"
                           z3="10.47678"
                           zFract="0.62215236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14146"
                           xFract="0.51318432"
                           y3="4.29543"
                           yFract="0.9709813"
                           z3="4.18356"
                           zFract="0.24843623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.08436"
                           xFract="0.87342111"
                           y3="0.65337"
                           yFract="0.14769509"
                           z3="6.25998"
                           zFract="0.37174221"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.4004"
                           xFract="0.4054627"
                           y3="4.28088"
                           yFract="0.96769216"
                           z3="16.72779"
                           zFract="0.99336189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50368"
                           xFract="0.67281149"
                           y3="1.61627"
                           yFract="0.36535813"
                           z3="2.18363"
                           zFract="0.12967253"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.28495"
                           xFract="0.55399785"
                           y3="4.4080"
                           yFract="0.99642776"
                           z3="12.76542"
                           zFract="0.75806079"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73557"
                           xFract="0.81032477"
                           y3="0.69924"
                           yFract="0.15806392"
                           z3="14.73138"
                           zFract="0.87480722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12225"
                           xFract="0.45674319"
                           y3="4.25282"
                           yFract="0.96134926"
                           z3="8.4798"
                           zFract="0.50356384"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53615"
                           xFract="0.67251984"
                           y3="1.55745"
                           yFract="0.35206188"
                           z3="10.63533"
                           zFract="0.63156768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.52748"
                           xFract="0.55711173"
                           y3="2.28343"
                           yFract="0.51616933"
                           z3="4.13892"
                           zFract="0.24578533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.76013"
                           xFract="0.86645666"
                           y3="2.88538"
                           yFract="0.6522403"
                           z3="6.30142"
                           zFract="0.37420308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.9687"
                           xFract="0.41875055"
                           y3="2.0271"
                           yFract="0.45822585"
                           z3="16.83724"
                           zFract="0.99986146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32259"
                           xFract="0.68053638"
                           y3="3.73032"
                           yFract="0.84323854"
                           z3="2.18285"
                           zFract="0.12962621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69818"
                           xFract="0.60495417"
                           y3="2.41106"
                           yFract="0.5450201"
                           z3="12.50513"
                           zFract="0.74260375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59415"
                           xFract="0.86146037"
                           y3="3.12866"
                           yFract="0.70723367"
                           z3="14.53221"
                           zFract="0.86297973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27789"
                           xFract="0.50696118"
                           y3="2.27202"
                           yFract="0.51359004"
                           z3="8.26484"
                           zFract="0.49079867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31155"
                           xFract="0.71840637"
                           y3="4.0845"
                           yFract="0.92330087"
                           z3="10.49678"
                           zFract="0.62334004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s15;s2s4s9s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s17s20s25;s5s13s21s24;s3s14s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42058"
                           xFract="0.01049458"
                           y3="4.28541"
                           yFract="0.96871572"
                           z3="4.18999"
                           zFract="0.24881807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2770"
                           xFract="0.34160188"
                           y3="0.81053"
                           yFract="0.18322046"
                           z3="6.28345"
                           zFract="0.37313595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04103"
                           xFract="0.87940878"
                           y3="4.24549"
                           yFract="0.95969279"
                           z3="16.66572"
                           zFract="0.98967593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05551"
                           xFract="0.1986423"
                           y3="1.66136"
                           yFract="0.37555018"
                           z3="2.1718"
                           zFract="0.12897002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36904"
                           xFract="0.10646791"
                           y3="0.30279"
                           yFract="0.06844571"
                           z3="12.66453"
                           zFract="0.75206955"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21873"
                           xFract="0.3143056"
                           y3="0.66995"
                           yFract="0.15144236"
                           z3="14.71301"
                           zFract="0.87371634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58628"
                           xFract="0.98334425"
                           y3="4.22067"
                           yFract="0.95408235"
                           z3="8.34249"
                           zFract="0.49540983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14831"
                           xFract="0.16336085"
                           y3="1.70223"
                           yFract="0.38478879"
                           z3="10.63573"
                           zFract="0.63159143"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80955"
                           xFract="0.98055491"
                           y3="2.07723"
                           yFract="0.46955835"
                           z3="4.2607"
                           zFract="0.25301711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02371"
                           xFract="0.32001328"
                           y3="2.79028"
                           yFract="0.63074236"
                           z3="6.36648"
                           zFract="0.3780666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37972"
                           xFract="0.88702486"
                           y3="1.9942"
                           yFract="0.45078934"
                           z3="0.09834"
                           zFract="0.00583982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41141"
                           xFract="0.12951452"
                           y3="3.59052"
                           yFract="0.81163616"
                           z3="2.23257"
                           zFract="0.13257878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.93193"
                           xFract="0.08201706"
                           y3="2.3398"
                           yFract="0.52891121"
                           z3="12.63552"
                           zFract="0.75034682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01861"
                           xFract="0.34909651"
                           y3="3.05643"
                           yFract="0.69090552"
                           z3="14.9321"
                           zFract="0.88672676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71744"
                           xFract="0.96688918"
                           y3="2.11586"
                           yFract="0.47829064"
                           z3="8.40937"
                           zFract="0.49938143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47858"
                           xFract="0.12043051"
                           y3="3.62649"
                           yFract="0.81976716"
                           z3="10.47097"
                           zFract="0.62180734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15398"
                           xFract="0.51544316"
                           y3="4.29373"
                           yFract="0.97059702"
                           z3="4.18793"
                           zFract="0.24869574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.08223"
                           xFract="0.87150429"
                           y3="0.6401"
                           yFract="0.1446954"
                           z3="6.25782"
                           zFract="0.37161394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.41136"
                           xFract="0.40274182"
                           y3="4.27579"
                           yFract="0.96654156"
                           z3="16.74258"
                           zFract="0.99424018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49414"
                           xFract="0.67058108"
                           y3="1.61306"
                           yFract="0.36463251"
                           z3="2.16994"
                           zFract="0.12885956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.2931"
                           xFract="0.55652918"
                           y3="4.41628"
                           yFract="0.99829946"
                           z3="12.7478"
                           zFract="0.75701445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73229"
                           xFract="0.81170807"
                           y3="0.71716"
                           yFract="0.16211473"
                           z3="14.72258"
                           zFract="0.87428464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12156"
                           xFract="0.45677315"
                           y3="4.25189"
                           yFract="0.96113903"
                           z3="8.48417"
                           zFract="0.50382335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53078"
                           xFract="0.67199415"
                           y3="1.5621"
                           yFract="0.35311302"
                           z3="10.63535"
                           zFract="0.63156887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.52398"
                           xFract="0.55423386"
                           y3="2.26403"
                           yFract="0.51178396"
                           z3="4.14318"
                           zFract="0.24603831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.77033"
                           xFract="0.86874394"
                           y3="2.88795"
                           yFract="0.65282125"
                           z3="6.30514"
                           zFract="0.37442399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.95614"
                           xFract="0.41553109"
                           y3="2.02037"
                           yFract="0.45670453"
                           z3="16.82504"
                           zFract="0.99913698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29824"
                           xFract="0.6765053"
                           y3="3.73683"
                           yFract="0.84471011"
                           z3="2.18627"
                           zFract="0.1298293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70279"
                           xFract="0.60658905"
                           y3="2.41754"
                           yFract="0.54648491"
                           z3="12.50825"
                           zFract="0.74278903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.60379"
                           xFract="0.86261401"
                           y3="3.12217"
                           yFract="0.70576661"
                           z3="14.52243"
                           zFract="0.86239895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27938"
                           xFract="0.5057745"
                           y3="2.25894"
                           yFract="0.51063331"
                           z3="8.26454"
                           zFract="0.49078086"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31715"
                           xFract="0.71956594"
                           y3="4.08506"
                           yFract="0.92342745"
                           z3="10.49692"
                           zFract="0.62334835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s13s14;s6;s10s16;s8s15;s2s4s9s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s10s15s23s26;s7s21s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.41775"
                           xFract="0.01209408"
                           y3="4.29466"
                           yFract="0.97080668"
                           z3="4.19307"
                           zFract="0.24900097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28707"
                           xFract="0.34358228"
                           y3="0.81061"
                           yFract="0.18323855"
                           z3="6.27828"
                           zFract="0.37282893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.03978"
                           xFract="0.8789109"
                           y3="4.24325"
                           yFract="0.95918644"
                           z3="16.68508"
                           zFract="0.9908256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04929"
                           xFract="0.19606043"
                           y3="1.64929"
                           yFract="0.37282175"
                           z3="2.19057"
                           zFract="0.13008465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37645"
                           xFract="0.10811293"
                           y3="0.30451"
                           yFract="0.06883452"
                           z3="12.66655"
                           zFract="0.7521895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21865"
                           xFract="0.31582934"
                           y3="0.68357"
                           yFract="0.15452116"
                           z3="14.70906"
                           zFract="0.87348177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57983"
                           xFract="0.98264217"
                           y3="4.22563"
                           yFract="0.95520356"
                           z3="8.34799"
                           zFract="0.49573644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13608"
                           xFract="0.16580366"
                           y3="1.70266"
                           yFract="0.38488599"
                           z3="10.63051"
                           zFract="0.63128145"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.81687"
                           xFract="0.98247844"
                           y3="2.08157"
                           yFract="0.47053941"
                           z3="4.27117"
                           zFract="0.25363886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02474"
                           xFract="0.32016067"
                           y3="2.7898"
                           yFract="0.63063385"
                           z3="6.35683"
                           zFract="0.37749354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.36605"
                           xFract="0.88414192"
                           y3="1.99237"
                           yFract="0.45037566"
                           z3="0.10537"
                           zFract="0.00625728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.39481"
                           xFract="0.13324344"
                           y3="3.59476"
                           yFract="0.81259462"
                           z3="2.23394"
                           zFract="0.13266013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92431"
                           xFract="0.0853251"
                           y3="2.35587"
                           yFract="0.53254384"
                           z3="12.64219"
                           zFract="0.75074291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01347"
                           xFract="0.34644577"
                           y3="3.04188"
                           yFract="0.68761649"
                           z3="14.9192"
                           zFract="0.88596071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71841"
                           xFract="0.96658854"
                           y3="2.11152"
                           yFract="0.47730958"
                           z3="8.39924"
                           zFract="0.49877987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48094"
                           xFract="0.12102416"
                           y3="3.63583"
                           yFract="0.82187847"
                           z3="10.46572"
                           zFract="0.62149557"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16544"
                           xFract="0.51752839"
                           y3="4.29233"
                           yFract="0.97028055"
                           z3="4.1931"
                           zFract="0.24900275"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.07778"
                           xFract="0.86904965"
                           y3="0.62609"
                           yFract="0.14152844"
                           z3="6.25607"
                           zFract="0.37151002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.42285"
                           xFract="0.3999477"
                           y3="4.27097"
                           yFract="0.965452"
                           z3="16.76024"
                           zFract="0.9952889"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48452"
                           xFract="0.66803098"
                           y3="1.60716"
                           yFract="0.36329881"
                           z3="2.15582"
                           zFract="0.12802106"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85495"
                           xFract="0.55905241"
                           y3="0.00136"
                           yFract="0.00030806"
                           z3="12.72883"
                           zFract="0.75588794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72955"
                           xFract="0.81345591"
                           y3="0.73737"
                           yFract="0.16668319"
                           z3="14.71384"
                           zFract="0.87376563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12019"
                           xFract="0.45706057"
                           y3="4.25206"
                           yFract="0.96117746"
                           z3="8.48811"
                           zFract="0.50405732"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52412"
                           xFract="0.67110967"
                           y3="1.56581"
                           yFract="0.35395166"
                           z3="10.63351"
                           zFract="0.6314596"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.51786"
                           xFract="0.55068486"
                           y3="2.24323"
                           yFract="0.50708212"
                           z3="4.14917"
                           zFract="0.24639402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.77945"
                           xFract="0.87081188"
                           y3="2.89045"
                           yFract="0.65338638"
                           z3="6.30856"
                           zFract="0.37462708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.94325"
                           xFract="0.41222667"
                           y3="2.01346"
                           yFract="0.45514252"
                           z3="16.81322"
                           zFract="0.99843506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27303"
                           xFract="0.6724381"
                           y3="3.74451"
                           yFract="0.84644617"
                           z3="2.18825"
                           zFract="0.12994688"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70598"
                           xFract="0.60796742"
                           y3="2.42421"
                           yFract="0.54799266"
                           z3="12.51224"
                           zFract="0.74302597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.61327"
                           xFract="0.86353062"
                           y3="3.11386"
                           yFract="0.70388813"
                           z3="14.51387"
                           zFract="0.86189062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28051"
                           xFract="0.50435233"
                           y3="2.2444"
                           yFract="0.50734655"
                           z3="8.26596"
                           zFract="0.49086518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32192"
                           xFract="0.72030647"
                           y3="4.08335"
                           yFract="0.92304091"
                           z3="10.49716"
                           zFract="0.6233626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s5s6;s6s21;s10s16;s8s15s21;s2s4s9s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s12s17s20s25;s5s13s24;s3s14s22s29;s2s7s10s15s23s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.41471"
                           xFract="0.01392796"
                           y3="4.30562"
                           yFract="0.97328418"
                           z3="4.19682"
                           zFract="0.24922366"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29924"
                           xFract="0.34583701"
                           y3="0.80948"
                           yFract="0.18298311"
                           z3="6.27289"
                           zFract="0.37250885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.03985"
                           xFract="0.87866012"
                           y3="4.24091"
                           yFract="0.95865748"
                           z3="16.70549"
                           zFract="0.99203763"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04222"
                           xFract="0.19315053"
                           y3="1.63579"
                           yFract="0.36977008"
                           z3="2.20925"
                           zFract="0.13119394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.38299"
                           xFract="0.10949383"
                           y3="0.3054"
                           yFract="0.06903571"
                           z3="12.66674"
                           zFract="0.75220079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21933"
                           xFract="0.31774599"
                           y3="0.69935"
                           yFract="0.15808823"
                           z3="14.70606"
                           zFract="0.87330362"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57279"
                           xFract="0.98204612"
                           y3="4.23255"
                           yFract="0.95676782"
                           z3="8.35363"
                           zFract="0.49607137"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12129"
                           xFract="0.16873519"
                           y3="1.70298"
                           yFract="0.38495833"
                           z3="10.62348"
                           zFract="0.63086398"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.82621"
                           xFract="0.98478159"
                           y3="2.08577"
                           yFract="0.47148882"
                           z3="4.28131"
                           zFract="0.25424101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02626"
                           xFract="0.32061759"
                           y3="2.79121"
                           yFract="0.63095258"
                           z3="6.34632"
                           zFract="0.37686942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35388"
                           xFract="0.88165887"
                           y3="1.99148"
                           yFract="0.45017448"
                           z3="0.1109"
                           zFract="0.00658568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.37698"
                           xFract="0.13737139"
                           y3="3.6004"
                           yFract="0.81386954"
                           z3="2.23388"
                           zFract="0.13265657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91761"
                           xFract="0.08847338"
                           y3="2.37212"
                           yFract="0.53621715"
                           z3="12.65027"
                           zFract="0.75122273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00842"
                           xFract="0.34363519"
                           y3="3.02576"
                           yFract="0.68397257"
                           z3="14.90427"
                           zFract="0.88507411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72035"
                           xFract="0.96632182"
                           y3="2.1058"
                           yFract="0.47601658"
                           z3="8.38958"
                           zFract="0.49820622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48205"
                           xFract="0.12204901"
                           y3="3.64682"
                           yFract="0.82436275"
                           z3="10.46111"
                           zFract="0.62122181"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17571"
                           xFract="0.51941682"
                           y3="4.29125"
                           yFract="0.97003642"
                           z3="4.19907"
                           zFract="0.24935727"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.07116"
                           xFract="0.86610917"
                           y3="0.61154"
                           yFract="0.13823942"
                           z3="6.25479"
                           zFract="0.371434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.43469"
                           xFract="0.39710089"
                           y3="4.26629"
                           yFract="0.96439408"
                           z3="16.78023"
                           zFract="0.99647598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47485"
                           xFract="0.66520434"
                           y3="1.5989"
                           yFract="0.36143164"
                           z3="2.14167"
                           zFract="0.12718078"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86231"
                           xFract="0.56156472"
                           y3="0.01084"
                           yFract="0.00245101"
                           z3="12.7088"
                           zFract="0.75469848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7274"
                           xFract="0.81551931"
                           y3="0.75935"
                           yFract="0.17165177"
                           z3="14.70539"
                           zFract="0.87326383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11815"
                           xFract="0.45759443"
                           y3="4.25325"
                           yFract="0.96144646"
                           z3="8.49154"
                           zFract="0.50426101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51637"
                           xFract="0.66990558"
                           y3="1.56858"
                           yFract="0.35457782"
                           z3="10.62982"
                           zFract="0.63124047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.50942"
                           xFract="0.54656753"
                           y3="2.22142"
                           yFract="0.50215197"
                           z3="4.15672"
                           zFract="0.24684236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.78733"
                           xFract="0.87262576"
                           y3="2.89285"
                           yFract="0.6539289"
                           z3="6.31163"
                           zFract="0.37480939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.93007"
                           xFract="0.40885532"
                           y3="2.00646"
                           yFract="0.45356017"
                           z3="16.80202"
                           zFract="0.99776996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.24744"
                           xFract="0.66839936"
                           y3="3.7531"
                           yFract="0.84838793"
                           z3="2.1888"
                           zFract="0.12997954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70772"
                           xFract="0.60907323"
                           y3="2.43098"
                           yFract="0.54952302"
                           z3="12.51697"
                           zFract="0.74330686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.62246"
                           xFract="0.86422319"
                           y3="3.10407"
                           yFract="0.70167511"
                           z3="14.50679"
                           zFract="0.86147019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28125"
                           xFract="0.50271253"
                           y3="2.22861"
                           yFract="0.50377722"
                           z3="8.26904"
                           zFract="0.49104808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32576"
                           xFract="0.72062193"
                           y3="4.07949"
                           yFract="0.92216836"
                           z3="10.49748"
                           zFract="0.62338161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s5s6;s6s21;s10s16;s8s15s21;s2s4s9s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s12s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s10s15s23s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.41152"
                           xFract="0.01593926"
                           y3="4.31789"
                           yFract="0.97605782"
                           z3="4.20109"
                           zFract="0.24947723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31323"
                           xFract="0.34831355"
                           y3="0.80716"
                           yFract="0.18245868"
                           z3="6.2674"
                           zFract="0.37218284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04109"
                           xFract="0.87863274"
                           y3="4.23852"
                           yFract="0.95811722"
                           z3="16.72646"
                           zFract="0.99328291"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03438"
                           xFract="0.18994748"
                           y3="1.62103"
                           yFract="0.36643358"
                           z3="2.22752"
                           zFract="0.13227889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.38856"
                           xFract="0.11059441"
                           y3="0.30549"
                           yFract="0.06905605"
                           z3="12.66506"
                           zFract="0.75210102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22079"
                           xFract="0.32001088"
                           y3="0.71686"
                           yFract="0.16204636"
                           z3="14.70408"
                           zFract="0.87318604"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.56528"
                           xFract="0.98155473"
                           y3="4.24121"
                           yFract="0.95872541"
                           z3="8.35927"
                           zFract="0.4964063"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10437"
                           xFract="0.17208143"
                           y3="1.70328"
                           yFract="0.38502615"
                           z3="10.61487"
                           zFract="0.63035269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.83725"
                           xFract="0.98740285"
                           y3="2.08984"
                           yFract="0.47240885"
                           z3="4.29093"
                           zFract="0.25481228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02835"
                           xFract="0.32138164"
                           y3="2.79435"
                           yFract="0.63166238"
                           z3="6.3352"
                           zFract="0.37620907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34337"
                           xFract="0.87960816"
                           y3="1.99154"
                           yFract="0.45018804"
                           z3="0.11472"
                           zFract="0.00681252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.35845"
                           xFract="0.14176522"
                           y3="3.60718"
                           yFract="0.81540217"
                           z3="2.23254"
                           zFract="0.132577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91183"
                           xFract="0.09143026"
                           y3="2.38827"
                           yFract="0.53986785"
                           z3="12.65936"
                           zFract="0.75176253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00357"
                           xFract="0.34075978"
                           y3="3.00872"
                           yFract="0.68012068"
                           z3="14.88771"
                           zFract="0.88409071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72325"
                           xFract="0.96610402"
                           y3="2.09885"
                           yFract="0.47444553"
                           z3="8.38055"
                           zFract="0.49766999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48182"
                           xFract="0.1234865"
                           y3="3.65914"
                           yFract="0.82714769"
                           z3="10.45722"
                           zFract="0.62099081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18468"
                           xFract="0.5210892"
                           y3="4.29051"
                           yFract="0.96986914"
                           z3="4.20582"
                           zFract="0.24975812"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06262"
                           xFract="0.86276005"
                           y3="0.5967"
                           yFract="0.13488484"
                           z3="6.25404"
                           zFract="0.37138947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.44667"
                           xFract="0.39423232"
                           y3="4.26166"
                           yFract="0.96334747"
                           z3="16.80192"
                           zFract="0.99776402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46517"
                           xFract="0.66214857"
                           y3="1.58863"
                           yFract="0.3591101"
                           z3="2.12794"
                           zFract="0.12636544"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86924"
                           xFract="0.56405953"
                           y3="0.02091"
                           yFract="0.00472734"
                           z3="12.68804"
                           zFract="0.75346566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72589"
                           xFract="0.81784023"
                           y3="0.7825"
                           yFract="0.17688482"
                           z3="14.69745"
                           zFract="0.87279233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11547"
                           xFract="0.45835643"
                           y3="4.25535"
                           yFract="0.96192117"
                           z3="8.49438"
                           zFract="0.50442966"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50778"
                           xFract="0.66843305"
                           y3="1.57043"
                           yFract="0.35499601"
                           z3="10.62433"
                           zFract="0.63091446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.49907"
                           xFract="0.54200847"
                           y3="2.19901"
                           yFract="0.49708619"
                           z3="4.16558"
                           zFract="0.24736851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.79382"
                           xFract="0.87415624"
                           y3="2.89515"
                           yFract="0.65444881"
                           z3="6.31432"
                           zFract="0.37496913"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.91668"
                           xFract="0.40544511"
                           y3="1.99948"
                           yFract="0.45198234"
                           z3="16.79168"
                           zFract="0.99715593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.22199"
                           xFract="0.66445811"
                           y3="3.76231"
                           yFract="0.85046985"
                           z3="2.18799"
                           zFract="0.12993144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70801"
                           xFract="0.60989292"
                           y3="2.43773"
                           yFract="0.55104886"
                           z3="12.52227"
                           zFract="0.74362159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.63122"
                           xFract="0.86471176"
                           y3="3.09322"
                           yFract="0.69922247"
                           z3="14.50147"
                           zFract="0.86115426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28156"
                           xFract="0.50088004"
                           y3="2.21186"
                           yFract="0.49999088"
                           z3="8.27365"
                           zFract="0.49132184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32859"
                           xFract="0.72051475"
                           y3="4.07364"
                           yFract="0.92084597"
                           z3="10.49786"
                           zFract="0.62340417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s12s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s10s15s23s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.40826"
                           xFract="0.01805809"
                           y3="4.33099"
                           yFract="0.97901907"
                           z3="4.20569"
                           zFract="0.2497504"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32868"
                           xFract="0.35094818"
                           y3="0.80371"
                           yFract="0.18167881"
                           z3="6.26196"
                           zFract="0.37185979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0433"
                           xFract="0.87879638"
                           y3="4.23614"
                           yFract="0.95757922"
                           z3="16.74754"
                           zFract="0.99453472"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.02591"
                           xFract="0.18650808"
                           y3="1.60527"
                           yFract="0.36287103"
                           z3="2.24504"
                           zFract="0.1333193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39311"
                           xFract="0.11141619"
                           y3="0.30488"
                           yFract="0.06891816"
                           z3="12.66161"
                           zFract="0.75189615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22304"
                           xFract="0.32256944"
                           y3="0.7356"
                           yFract="0.16628253"
                           z3="14.70316"
                           zFract="0.87313141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55742"
                           xFract="0.98115983"
                           y3="4.25133"
                           yFract="0.96101304"
                           z3="8.36478"
                           zFract="0.4967335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08581"
                           xFract="0.17575439"
                           y3="1.70363"
                           yFract="0.38510527"
                           z3="10.60498"
                           zFract="0.62976538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.84959"
                           xFract="0.9902639"
                           y3="2.09378"
                           yFract="0.47329949"
                           z3="4.29984"
                           zFract="0.25534139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03109"
                           xFract="0.32244247"
                           y3="2.79899"
                           yFract="0.63271125"
                           z3="6.32376"
                           zFract="0.37552971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33464"
                           xFract="0.8780099"
                           y3="1.99252"
                           yFract="0.45040957"
                           z3="0.1167"
                           zFract="0.0069301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33978"
                           xFract="0.14628479"
                           y3="3.61483"
                           yFract="0.81713145"
                           z3="2.23011"
                           zFract="0.13243269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90697"
                           xFract="0.09416182"
                           y3="2.40402"
                           yFract="0.54342814"
                           z3="12.66898"
                           zFract="0.75233381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.00096"
                           xFract="0.33791763"
                           y3="2.99142"
                           yFract="0.67621002"
                           z3="14.87003"
                           zFract="0.8830408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72704"
                           xFract="0.96594628"
                           y3="2.09089"
                           yFract="0.47264617"
                           z3="8.3723"
                           zFract="0.49718007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48018"
                           xFract="0.12530966"
                           y3="3.67243"
                           yFract="0.83015189"
                           z3="10.4541"
                           zFract="0.62080553"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19224"
                           xFract="0.5225251"
                           y3="4.29012"
                           yFract="0.96978099"
                           z3="4.21327"
                           zFract="0.25020053"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05245"
                           xFract="0.85909183"
                           y3="0.58186"
                           yFract="0.13153025"
                           z3="6.25388"
                           zFract="0.37137997"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.45853"
                           xFract="0.39138498"
                           y3="4.25701"
                           yFract="0.96229633"
                           z3="16.82463"
                           zFract="0.99911263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45553"
                           xFract="0.65892205"
                           y3="1.57678"
                           yFract="0.35643141"
                           z3="2.11506"
                           zFract="0.12560057"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87567"
                           xFract="0.5665175"
                           y3="0.03152"
                           yFract="0.00712573"
                           z3="12.66698"
                           zFract="0.75221504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72504"
                           xFract="0.82034914"
                           y3="0.80617"
                           yFract="0.18223542"
                           z3="14.69022"
                           zFract="0.87236298"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11222"
                           xFract="0.45931479"
                           y3="4.2582"
                           yFract="0.96256541"
                           z3="8.49658"
                           zFract="0.5045603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49864"
                           xFract="0.66675679"
                           y3="1.57143"
                           yFract="0.35522205"
                           z3="10.61717"
                           zFract="0.63048927"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.48726"
                           xFract="0.53715342"
                           y3="2.17651"
                           yFract="0.49200007"
                           z3="4.17545"
                           zFract="0.24795463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.79883"
                           xFract="0.87538454"
                           y3="2.89734"
                           yFract="0.65494386"
                           z3="6.31661"
                           zFract="0.37510512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.90319"
                           xFract="0.40203341"
                           y3="1.99266"
                           yFract="0.45044068"
                           z3="16.78246"
                           zFract="0.99660841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1972"
                           xFract="0.66067545"
                           y3="3.77178"
                           yFract="0.85261053"
                           z3="2.18592"
                           zFract="0.12980852"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70691"
                           xFract="0.61042468"
                           y3="2.44434"
                           yFract="0.55254305"
                           z3="12.52793"
                           zFract="0.7439577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.63942"
                           xFract="0.86502177"
                           y3="3.08176"
                           yFract="0.69663194"
                           z3="14.49811"
                           zFract="0.86095473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28145"
                           xFract="0.49889752"
                           y3="2.19451"
                           yFract="0.49606892"
                           z3="8.27962"
                           zFract="0.49167637"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33037"
                           xFract="0.71999969"
                           y3="4.0660"
                           yFract="0.91911895"
                           z3="10.49827"
                           zFract="0.62342852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s3s14;s4s9s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s9s15s18s25;s3s6s14s19;s4s12s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s10s15s23s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.40499"
                           xFract="0.02022069"
                           y3="4.34446"
                           yFract="0.98206396"
                           z3="4.21046"
                           zFract="0.25003366"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34517"
                           xFract="0.35366998"
                           y3="0.79923"
                           yFract="0.18066611"
                           z3="6.25675"
                           zFract="0.3715504"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0463"
                           xFract="0.87912146"
                           y3="4.23382"
                           yFract="0.95705479"
                           z3="16.76826"
                           zFract="0.99576516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.01697"
                           xFract="0.18289642"
                           y3="1.5888"
                           yFract="0.35914799"
                           z3="2.26147"
                           zFract="0.13429497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39658"
                           xFract="0.11195535"
                           y3="0.30364"
                           yFract="0.06863786"
                           z3="12.65654"
                           zFract="0.75159507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22605"
                           xFract="0.3253559"
                           y3="0.75504"
                           yFract="0.17067694"
                           z3="14.70323"
                           zFract="0.87313556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5494"
                           xFract="0.98086133"
                           y3="4.26258"
                           yFract="0.96355609"
                           z3="8.37003"
                           zFract="0.49704527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06617"
                           xFract="0.17965007"
                           y3="1.70408"
                           yFract="0.385207"
                           z3="10.5941"
                           zFract="0.62911928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86277"
                           xFract="0.99327358"
                           y3="2.09758"
                           yFract="0.47415848"
                           z3="4.30788"
                           zFract="0.25581884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0345"
                           xFract="0.32377575"
                           y3="2.80488"
                           yFract="0.63404269"
                           z3="6.31232"
                           zFract="0.37485036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32779"
                           xFract="0.87687914"
                           y3="1.99438"
                           yFract="0.45083002"
                           z3="0.11675"
                           zFract="0.00693307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32151"
                           xFract="0.15079161"
                           y3="3.62306"
                           yFract="0.81899185"
                           z3="2.22684"
                           zFract="0.13223851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90302"
                           xFract="0.09663386"
                           y3="2.41905"
                           yFract="0.54682567"
                           z3="12.67863"
                           zFract="0.75290686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.00506"
                           xFract="0.33520148"
                           y3="2.97449"
                           yFract="0.67238299"
                           z3="14.85174"
                           zFract="0.88195467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73161"
                           xFract="0.96585422"
                           y3="2.08216"
                           yFract="0.47067276"
                           z3="8.36497"
                           zFract="0.49674478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47715"
                           xFract="0.12747275"
                           y3="3.68632"
                           yFract="0.83329172"
                           z3="10.45179"
                           zFract="0.62066835"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19834"
                           xFract="0.52371474"
                           y3="4.29008"
                           yFract="0.96977195"
                           z3="4.22132"
                           zFract="0.25067857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04102"
                           xFract="0.85521085"
                           y3="0.56732"
                           yFract="0.12824349"
                           z3="6.25434"
                           zFract="0.37140728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.47004"
                           xFract="0.38860051"
                           y3="4.25231"
                           yFract="0.9612339"
                           z3="0.00809"
                           zFract="0.00048042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4460"
                           xFract="0.65558935"
                           y3="1.5638"
                           yFract="0.35349728"
                           z3="2.10342"
                           zFract="0.12490934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88158"
                           xFract="0.56892678"
                           y3="0.0426"
                           yFract="0.00963036"
                           z3="12.64605"
                           zFract="0.75097213"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72486"
                           xFract="0.82297112"
                           y3="0.82968"
                           yFract="0.18754985"
                           z3="14.68381"
                           zFract="0.87198233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10848"
                           xFract="0.46043914"
                           y3="4.26167"
                           yFract="0.9633498"
                           z3="8.49806"
                           zFract="0.50464819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48925"
                           xFract="0.66494568"
                           y3="1.57167"
                           yFract="0.3552763"
                           z3="10.60854"
                           zFract="0.62997678"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47451"
                           xFract="0.53215844"
                           y3="2.1544"
                           yFract="0.4870021"
                           z3="4.18599"
                           zFract="0.24858053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80228"
                           xFract="0.87629389"
                           y3="2.89941"
                           yFract="0.65541179"
                           z3="6.31852"
                           zFract="0.37521854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.88976"
                           xFract="0.39866963"
                           y3="1.98616"
                           yFract="0.44897135"
                           z3="16.77455"
                           zFract="0.99613868"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17356"
                           xFract="0.65711001"
                           y3="3.78118"
                           yFract="0.8547354"
                           z3="2.18272"
                           zFract="0.12961849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70449"
                           xFract="0.61066411"
                           y3="2.45065"
                           yFract="0.55396942"
                           z3="12.53374"
                           zFract="0.74430272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.64694"
                           xFract="0.86518622"
                           y3="3.07019"
                           yFract="0.69401655"
                           z3="14.49686"
                           zFract="0.8608805"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28091"
                           xFract="0.49680257"
                           y3="2.17691"
                           yFract="0.49209044"
                           z3="8.28674"
                           zFract="0.49209918"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33109"
                           xFract="0.71910421"
                           y3="4.05683"
                           yFract="0.91704607"
                           z3="10.49868"
                           zFract="0.62345287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s9s15;s12;s4s9s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s9s15s18s25;s3s6s14;s4s12s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s10s15s23s24s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.40179"
                           xFract="0.02235489"
                           y3="4.3578"
                           yFract="0.98507947"
                           z3="4.21524"
                           zFract="0.25031751"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36227"
                           xFract="0.35640836"
                           y3="0.79384"
                           yFract="0.17944771"
                           z3="6.25193"
                           zFract="0.37126417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.04991"
                           xFract="0.87957612"
                           y3="4.23159"
                           yFract="0.9565507"
                           z3="16.78821"
                           zFract="0.99694987"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00772"
                           xFract="0.17917886"
                           y3="1.57193"
                           yFract="0.35533453"
                           z3="2.27652"
                           zFract="0.1351887"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39897"
                           xFract="0.11222204"
                           y3="0.30186"
                           yFract="0.06823549"
                           z3="12.65008"
                           zFract="0.75121145"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22976"
                           xFract="0.32829522"
                           y3="0.77462"
                           yFract="0.175103"
                           z3="14.70417"
                           zFract="0.87319139"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54137"
                           xFract="0.98064564"
                           y3="4.27458"
                           yFract="0.96626869"
                           z3="8.37491"
                           zFract="0.49733506"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.04602"
                           xFract="0.18366028"
                           y3="1.70466"
                           yFract="0.38533811"
                           z3="10.58258"
                           zFract="0.62843518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87635"
                           xFract="0.996348"
                           y3="2.10126"
                           yFract="0.47499034"
                           z3="4.31491"
                           zFract="0.25623631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03859"
                           xFract="0.32534613"
                           y3="2.81169"
                           yFract="0.63558209"
                           z3="6.3012"
                           zFract="0.37419001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32281"
                           xFract="0.87620601"
                           y3="1.99705"
                           yFract="0.45143357"
                           z3="0.11488"
                           zFract="0.00682203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3042"
                           xFract="0.15513875"
                           y3="3.63154"
                           yFract="0.82090875"
                           z3="2.2230"
                           zFract="0.13201047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89995"
                           xFract="0.09881947"
                           y3="2.43307"
                           yFract="0.54999489"
                           z3="12.6878"
                           zFract="0.75345141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.00859"
                           xFract="0.33270768"
                           y3="2.95854"
                           yFract="0.6687775"
                           z3="14.83336"
                           zFract="0.8808632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73685"
                           xFract="0.9658402"
                           y3="2.07296"
                           yFract="0.4685931"
                           z3="8.35865"
                           zFract="0.49636948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47276"
                           xFract="0.12992468"
                           y3="3.70041"
                           yFract="0.83647677"
                           z3="10.4503"
                           zFract="0.62057987"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20299"
                           xFract="0.52465896"
                           y3="4.29038"
                           yFract="0.96983976"
                           z3="4.22978"
                           zFract="0.25118095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.02869"
                           xFract="0.85122263"
                           y3="0.55339"
                           yFract="0.12509461"
                           z3="6.25542"
                           zFract="0.37147142"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.48094"
                           xFract="0.38593093"
                           y3="4.24757"
                           yFract="0.96016242"
                           z3="0.03077"
                           zFract="0.00182724"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43663"
                           xFract="0.6522145"
                           y3="1.55017"
                           yFract="0.35041622"
                           z3="2.09331"
                           zFract="0.12430897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8869"
                           xFract="0.57126578"
                           y3="0.05408"
                           yFract="0.01222541"
                           z3="12.62569"
                           zFract="0.74976308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72535"
                           xFract="0.82563611"
                           y3="0.85241"
                           yFract="0.19268797"
                           z3="14.67832"
                           zFract="0.87165631"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10435"
                           xFract="0.46168732"
                           y3="4.26556"
                           yFract="0.96422914"
                           z3="8.49881"
                           zFract="0.50469273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47992"
                           xFract="0.66307512"
                           y3="1.57128"
                           yFract="0.35518814"
                           z3="10.59866"
                           zFract="0.62939007"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.46128"
                           xFract="0.52716895"
                           y3="2.13317"
                           yFract="0.48220306"
                           z3="4.19687"
                           zFract="0.24922663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80417"
                           xFract="0.87688316"
                           y3="2.90135"
                           yFract="0.65585033"
                           z3="6.32004"
                           zFract="0.37530881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.87653"
                           xFract="0.39539586"
                           y3="1.98011"
                           yFract="0.44760374"
                           z3="16.76812"
                           zFract="0.99575685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15155"
                           xFract="0.65381732"
                           y3="3.79017"
                           yFract="0.85676758"
                           z3="2.17857"
                           zFract="0.12937205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.70086"
                           xFract="0.61062146"
                           y3="2.45656"
                           yFract="0.55530537"
                           z3="12.53947"
                           zFract="0.74464299"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.65363"
                           xFract="0.86522548"
                           y3="3.05895"
                           yFract="0.69147575"
                           z3="14.49778"
                           zFract="0.86093514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27998"
                           xFract="0.49464709"
                           y3="2.15945"
                           yFract="0.48814361"
                           z3="8.29476"
                           zFract="0.49257544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33081"
                           xFract="0.71787167"
                           y3="4.04641"
                           yFract="0.91469063"
                           z3="10.49905"
                           zFract="0.62347484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s9s15s18s25;s3s6s14;s4s12s17s20s25;s5s13s21s24;s3s14s22s29;s2s7s8s10s15s23s24s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39873"
                           xFract="0.02439952"
                           y3="4.37059"
                           yFract="0.98797065"
                           z3="4.2199"
                           zFract="0.25059424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37957"
                           xFract="0.35909772"
                           y3="0.78767"
                           yFract="0.17805298"
                           z3="6.24769"
                           zFract="0.37101238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.05395"
                           xFract="0.88013192"
                           y3="4.22951"
                           yFract="0.95608052"
                           z3="16.80707"
                           zFract="0.99806985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0017"
                           xFract="0.17541898"
                           y3="1.55498"
                           yFract="0.35150298"
                           z3="2.28993"
                           zFract="0.13598504"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.40032"
                           xFract="0.11223767"
                           y3="0.29966"
                           yFract="0.06773818"
                           z3="12.64253"
                           zFract="0.7507631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23408"
                           xFract="0.33131214"
                           y3="0.79383"
                           yFract="0.17944542"
                           z3="14.70583"
                           zFract="0.87328996"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53351"
                           xFract="0.98050957"
                           y3="4.28699"
                           yFract="0.96907397"
                           z3="8.37933"
                           zFract="0.49759754"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02592"
                           xFract="0.18767653"
                           y3="1.70538"
                           yFract="0.38550087"
                           z3="10.5707"
                           zFract="0.6277297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.88989"
                           xFract="0.99939989"
                           y3="2.10481"
                           yFract="0.47579282"
                           z3="4.32086"
                           zFract="0.25658964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04333"
                           xFract="0.32711496"
                           y3="2.81913"
                           yFract="0.6372639"
                           z3="6.29069"
                           zFract="0.37356589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31964"
                           xFract="0.8759652"
                           y3="2.00041"
                           yFract="0.4521931"
                           z3="0.11119"
                           zFract="0.0066029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28831"
                           xFract="0.15920452"
                           y3="3.63999"
                           yFract="0.82281888"
                           z3="2.21888"
                           zFract="0.13176581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89774"
                           xFract="0.1006977"
                           y3="2.44586"
                           yFract="0.55288607"
                           z3="12.69604"
                           zFract="0.75394074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01142"
                           xFract="0.33051706"
                           y3="2.94406"
                           yFract="0.66550429"
                           z3="14.81541"
                           zFract="0.87979725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74264"
                           xFract="0.96591124"
                           y3="2.06356"
                           yFract="0.46646824"
                           z3="8.35339"
                           zFract="0.49605712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46712"
                           xFract="0.13260662"
                           y3="3.71437"
                           yFract="0.83963242"
                           z3="10.44958"
                           zFract="0.62053712"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20623"
                           xFract="0.52536218"
                           y3="4.29099"
                           yFract="0.96997765"
                           z3="4.23847"
                           zFract="0.251697"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.01584"
                           xFract="0.84723095"
                           y3="0.54033"
                           yFract="0.1221424"
                           z3="6.25714"
                           zFract="0.37157356"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.49101"
                           xFract="0.38342497"
                           y3="4.24284"
                           yFract="0.9590932"
                           z3="0.05251"
                           zFract="0.00311825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42751"
                           xFract="0.64886373"
                           y3="1.53632"
                           yFract="0.34728543"
                           z3="2.08494"
                           zFract="0.12381193"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8916"
                           xFract="0.57351731"
                           y3="0.06586"
                           yFract="0.01488828"
                           z3="12.60628"
                           zFract="0.74861043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72647"
                           xFract="0.82826845"
                           y3="0.87376"
                           yFract="0.19751413"
                           z3="14.67378"
                           zFract="0.87138671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09994"
                           xFract="0.46301857"
                           y3="4.2697"
                           yFract="0.96516498"
                           z3="8.4988"
                           zFract="0.50469213"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47093"
                           xFract="0.66121347"
                           y3="1.57038"
                           yFract="0.35498469"
                           z3="10.5878"
                           zFract="0.62874516"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.44804"
                           xFract="0.52232556"
                           y3="2.11325"
                           yFract="0.47770015"
                           z3="4.20776"
                           zFract="0.24987332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80455"
                           xFract="0.87715986"
                           y3="2.90314"
                           yFract="0.65625495"
                           z3="6.32121"
                           zFract="0.37537829"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.86366"
                           xFract="0.39225812"
                           y3="1.97464"
                           yFract="0.44636725"
                           z3="16.76327"
                           zFract="0.99546883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.13154"
                           xFract="0.6508393"
                           y3="3.79848"
                           yFract="0.85864605"
                           z3="2.17365"
                           zFract="0.12907988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69618"
                           xFract="0.61031336"
                           y3="2.46194"
                           yFract="0.55652152"
                           z3="12.54494"
                           zFract="0.74496782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.65942"
                           xFract="0.86517672"
                           y3="3.04849"
                           yFract="0.68911127"
                           z3="14.50085"
                           zFract="0.86111745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2787"
                           xFract="0.49247734"
                           y3="2.14247"
                           yFract="0.48430529"
                           z3="8.30343"
                           zFract="0.4930903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32963"
                           xFract="0.71635444"
                           y3="4.03503"
                           yFract="0.91211818"
                           z3="10.49932"
                           zFract="0.62349087"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;;s2;;s1s4;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s9s15s18s25;s3s6s14;s4s12s17s20s25;s5s13s21s24;s3s6s22s29;s2s7s8s10s15s23s24s26;s7s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39588"
                           xFract="0.02630019"
                           y3="4.38247"
                           yFract="0.99065612"
                           z3="4.22436"
                           zFract="0.25085909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39671"
                           xFract="0.36168569"
                           y3="0.78088"
                           yFract="0.17651811"
                           z3="6.24415"
                           zFract="0.37080216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.05826"
                           xFract="0.88075753"
                           y3="4.22758"
                           yFract="0.95564424"
                           z3="16.82457"
                           zFract="0.99910907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01116"
                           xFract="0.17167388"
                           y3="1.53823"
                           yFract="0.34771664"
                           z3="2.30151"
                           zFract="0.13667271"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.40068"
                           xFract="0.11202219"
                           y3="0.29713"
                           yFract="0.06716628"
                           z3="12.63417"
                           zFract="0.75026665"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23893"
                           xFract="0.33434126"
                           y3="0.81223"
                           yFract="0.18360474"
                           z3="14.7080"
                           zFract="0.87341883"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52597"
                           xFract="0.98044179"
                           y3="4.29945"
                           yFract="0.97189055"
                           z3="8.38324"
                           zFract="0.49782973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00635"
                           xFract="0.19160485"
                           y3="1.70624"
                           yFract="0.38569528"
                           z3="10.55874"
                           zFract="0.62701947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.20517"
                           xFract="0.00235533"
                           y3="2.10825"
                           yFract="0.47656931"
                           z3="4.32572"
                           zFract="0.25687825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04865"
                           xFract="0.32903463"
                           y3="2.8269"
                           yFract="0.63902031"
                           z3="6.28105"
                           zFract="0.37299343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31815"
                           xFract="0.87611769"
                           y3="2.00434"
                           yFract="0.45308147"
                           z3="0.10584"
                           zFract="0.0062852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27425"
                           xFract="0.16287247"
                           y3="3.64809"
                           yFract="0.82464988"
                           z3="2.21476"
                           zFract="0.13152115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89637"
                           xFract="0.10225665"
                           y3="2.45728"
                           yFract="0.55546756"
                           z3="12.70296"
                           zFract="0.75435167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01343"
                           xFract="0.32869833"
                           y3="2.93145"
                           yFract="0.6626538"
                           z3="14.79831"
                           zFract="0.87878179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74882"
                           xFract="0.96606767"
                           y3="2.05424"
                           yFract="0.46436145"
                           z3="8.34919"
                           zFract="0.49580771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46036"
                           xFract="0.13545809"
                           y3="3.72789"
                           yFract="0.84268862"
                           z3="10.44959"
                           zFract="0.62053771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20815"
                           xFract="0.52583751"
                           y3="4.29187"
                           yFract="0.97017658"
                           z3="4.24718"
                           zFract="0.25221424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.00281"
                           xFract="0.84332835"
                           y3="0.52837"
                           yFract="0.11943884"
                           z3="6.25946"
                           zFract="0.37171133"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.50009"
                           xFract="0.38112073"
                           y3="4.23818"
                           yFract="0.95803981"
                           z3="0.07279"
                           zFract="0.00432256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.41868"
                           xFract="0.6455912"
                           y3="1.52266"
                           yFract="0.34419758"
                           z3="2.07837"
                           zFract="0.12342178"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89567"
                           xFract="0.57567038"
                           y3="0.07786"
                           yFract="0.01760088"
                           z3="12.58811"
                           zFract="0.74753143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72818"
                           xFract="0.8308072"
                           y3="0.89326"
                           yFract="0.2019221"
                           z3="14.67018"
                           zFract="0.87117293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09534"
                           xFract="0.46439605"
                           y3="4.27392"
                           yFract="0.96611892"
                           z3="8.49806"
                           zFract="0.50464819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46253"
                           xFract="0.65942776"
                           y3="1.56913"
                           yFract="0.35470213"
                           z3="10.57621"
                           zFract="0.6280569"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.43518"
                           xFract="0.5177408"
                           y3="2.09496"
                           yFract="0.47356569"
                           z3="4.21839"
                           zFract="0.25050457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80352"
                           xFract="0.87714133"
                           y3="2.90476"
                           yFract="0.65662116"
                           z3="6.32207"
                           zFract="0.37542936"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.85125"
                           xFract="0.38928842"
                           y3="1.96986"
                           yFract="0.44528673"
                           z3="16.76006"
                           zFract="0.99527821"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11379"
                           xFract="0.64819973"
                           y3="3.80587"
                           yFract="0.86031655"
                           z3="2.16819"
                           zFract="0.12875564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69061"
                           xFract="0.60976321"
                           y3="2.46672"
                           yFract="0.55760204"
                           z3="12.5500"
                           zFract="0.74526831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.6642"
                           xFract="0.86505682"
                           y3="3.03915"
                           yFract="0.68699996"
                           z3="14.50596"
                           zFract="0.8614209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27712"
                           xFract="0.49033703"
                           y3="2.12627"
                           yFract="0.48064328"
                           z3="8.31249"
                           zFract="0.49362831"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32768"
                           xFract="0.71460623"
                           y3="4.02294"
                           yFract="0.90938524"
                           z3="10.49946"
                           zFract="0.62349919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a30" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s3s6s14;s4s12s17s19s20s25;s5s13s21s24;s3s6s22s29;s2s7s8s10s15s23s24s26;s7s8s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.3933"
                           xFract="0.02800898"
                           y3="4.39312"
                           yFract="0.99306355"
                           z3="4.22859"
                           zFract="0.25111029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41337"
                           xFract="0.36412205"
                           y3="0.77358"
                           yFract="0.17486795"
                           z3="6.24146"
                           zFract="0.37064242"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.06269"
                           xFract="0.88142697"
                           y3="4.22583"
                           yFract="0.95524866"
                           z3="0.00099"
                           zFract="0.00005879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02057"
                           xFract="0.16798716"
                           y3="1.52191"
                           yFract="0.34402751"
                           z3="2.31117"
                           zFract="0.13724635"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.40013"
                           xFract="0.11160257"
                           y3="0.29437"
                           yFract="0.06654238"
                           z3="12.6253"
                           zFract="0.74973992"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24421"
                           xFract="0.33732232"
                           y3="0.82946"
                           yFract="0.18749958"
                           z3="14.7105"
                           zFract="0.87356729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51886"
                           xFract="0.9804322"
                           y3="4.31168"
                           yFract="0.97465513"
                           z3="8.38662"
                           zFract="0.49803045"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01228"
                           xFract="0.19536159"
                           y3="1.70721"
                           yFract="0.38591455"
                           z3="10.54692"
                           zFract="0.62631755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1928"
                           xFract="0.00515218"
                           y3="2.11157"
                           yFract="0.4773198"
                           z3="4.32951"
                           zFract="0.25710331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05449"
                           xFract="0.33106063"
                           y3="2.83471"
                           yFract="0.64078576"
                           z3="6.27249"
                           zFract="0.3724851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31817"
                           xFract="0.87661779"
                           y3="2.00873"
                           yFract="0.45407383"
                           z3="0.09907"
                           zFract="0.00588317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2623"
                           xFract="0.16606294"
                           y3="3.65562"
                           yFract="0.82635204"
                           z3="2.21092"
                           zFract="0.13129312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89579"
                           xFract="0.10349705"
                           y3="2.46725"
                           yFract="0.55772127"
                           z3="12.70826"
                           zFract="0.75466641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01453"
                           xFract="0.32730188"
                           y3="2.9210"
                           yFract="0.66029158"
                           z3="14.7824"
                           zFract="0.87783699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75528"
                           xFract="0.96631169"
                           y3="2.04521"
                           yFract="0.46232022"
                           z3="8.3460"
                           zFract="0.49561827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45263"
                           xFract="0.13842147"
                           y3="3.74072"
                           yFract="0.84558884"
                           z3="10.45025"
                           zFract="0.6205769"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20888"
                           xFract="0.52610814"
                           y3="4.2930"
                           yFract="0.97043201"
                           z3="4.25571"
                           zFract="0.25272078"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9899"
                           xFract="0.83959053"
                           y3="0.51766"
                           yFract="0.11701784"
                           z3="6.26236"
                           zFract="0.37188354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.50805"
                           xFract="0.37905157"
                           y3="4.23366"
                           yFract="0.95701806"
                           z3="0.09121"
                           zFract="0.00541641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4102"
                           xFract="0.64244823"
                           y3="1.50954"
                           yFract="0.34123181"
                           z3="2.07359"
                           zFract="0.12313792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89909"
                           xFract="0.57771202"
                           y3="0.0900"
                           yFract="0.02034513"
                           z3="12.57143"
                           zFract="0.74654091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73045"
                           xFract="0.83320466"
                           y3="0.91054"
                           yFract="0.20582825"
                           z3="14.66747"
                           zFract="0.871012"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09065"
                           xFract="0.46578437"
                           y3="4.27808"
                           yFract="0.96705928"
                           z3="8.49659"
                           zFract="0.5045609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45495"
                           xFract="0.65777659"
                           y3="1.56765"
                           yFract="0.35436758"
                           z3="10.56414"
                           zFract="0.62734014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.42301"
                           xFract="0.51350586"
                           y3="2.07857"
                           yFract="0.46986073"
                           z3="4.22852"
                           zFract="0.25110613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80123"
                           xFract="0.87685691"
                           y3="2.90621"
                           yFract="0.65694893"
                           z3="6.32266"
                           zFract="0.37546439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.83941"
                           xFract="0.38651394"
                           y3="1.96582"
                           yFract="0.44437348"
                           z3="16.75847"
                           zFract="0.99518379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0985"
                           xFract="0.64591629"
                           y3="3.81215"
                           yFract="0.86173614"
                           z3="2.16238"
                           zFract="0.12841062"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.68431"
                           xFract="0.60899895"
                           y3="2.47087"
                           yFract="0.55854014"
                           z3="12.55455"
                           zFract="0.7455385"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.66794"
                           xFract="0.86489043"
                           y3="3.0312"
                           yFract="0.68520287"
                           z3="14.51296"
                           zFract="0.86183658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27532"
                           xFract="0.48826667"
                           y3="2.11107"
                           yFract="0.47720732"
                           z3="8.32171"
                           zFract="0.49417583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3251"
                           xFract="0.71268382"
                           y3="4.0104"
                           yFract="0.90655058"
                           z3="10.4994"
                           zFract="0.62349562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s6s14;s3s4s12s17s19s20;s5s13s21s24;s6s22s29;s2s7s8s10s15s23s24s26;s7s8s23s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39104"
                           xFract="0.0294935"
                           y3="4.40234"
                           yFract="0.99514773"
                           z3="4.23256"
                           zFract="0.25134604"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4293"
                           xFract="0.36637368"
                           y3="0.76591"
                           yFract="0.17313415"
                           z3="6.23969"
                           zFract="0.37053731"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.06714"
                           xFract="0.88212181"
                           y3="4.22427"
                           yFract="0.95489602"
                           z3="0.0154"
                           zFract="0.00091451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02984"
                           xFract="0.1643968"
                           y3="1.5062"
                           yFract="0.34047626"
                           z3="2.31885"
                           zFract="0.13770242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39877"
                           xFract="0.11101082"
                           y3="0.29149"
                           yFract="0.06589136"
                           z3="12.61618"
                           zFract="0.74919834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24987"
                           xFract="0.34021728"
                           y3="0.84527"
                           yFract="0.19107343"
                           z3="14.71315"
                           zFract="0.87372465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51228"
                           xFract="0.98047325"
                           y3="4.32344"
                           yFract="0.97731348"
                           z3="8.38948"
                           zFract="0.49820028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02965"
                           xFract="0.19888296"
                           y3="1.70828"
                           yFract="0.38615643"
                           z3="10.53542"
                           zFract="0.62563463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1814"
                           xFract="0.00774671"
                           y3="2.11478"
                           yFract="0.47804542"
                           z3="4.33228"
                           zFract="0.25726781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06075"
                           xFract="0.33314962"
                           y3="2.84235"
                           yFract="0.64251278"
                           z3="6.26515"
                           zFract="0.37204922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3195"
                           xFract="0.87741051"
                           y3="2.01344"
                           yFract="0.45513852"
                           z3="0.09111"
                           zFract="0.00541047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25269"
                           xFract="0.16870716"
                           y3="3.66237"
                           yFract="0.82787788"
                           z3="2.20762"
                           zFract="0.13109715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89599"
                           xFract="0.10441974"
                           y3="2.47576"
                           yFract="0.55964496"
                           z3="12.71173"
                           zFract="0.75487247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01464"
                           xFract="0.32636258"
                           y3="2.91288"
                           yFract="0.65845606"
                           z3="14.76794"
                           zFract="0.8769783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76188"
                           xFract="0.96663964"
                           y3="2.03668"
                           yFract="0.46039202"
                           z3="8.34375"
                           zFract="0.49548466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4441"
                           xFract="0.14144764"
                           y3="3.75272"
                           yFract="0.84830144"
                           z3="10.45148"
                           zFract="0.62064995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20856"
                           xFract="0.52619694"
                           y3="4.29434"
                           yFract="0.97073492"
                           z3="4.26386"
                           zFract="0.25320476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97737"
                           xFract="0.83608081"
                           y3="0.50831"
                           yFract="0.11490427"
                           z3="6.26577"
                           zFract="0.37208604"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.51481"
                           xFract="0.37724219"
                           y3="4.22936"
                           yFract="0.95604604"
                           z3="0.10745"
                           zFract="0.0063808"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40211"
                           xFract="0.63947315"
                           y3="1.49723"
                           yFract="0.33844913"
                           z3="2.07048"
                           zFract="0.12295324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90187"
                           xFract="0.57963967"
                           y3="0.10224"
                           yFract="0.02311198"
                           z3="12.55637"
                           zFract="0.74564658"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73323"
                           xFract="0.83542165"
                           y3="0.92534"
                           yFract="0.20917378"
                           z3="14.66559"
                           zFract="0.87090035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08593"
                           xFract="0.46715709"
                           y3="4.28205"
                           yFract="0.9679567"
                           z3="8.49445"
                           zFract="0.50443381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44836"
                           xFract="0.65630679"
                           y3="1.56606"
                           yFract="0.35400815"
                           z3="10.5518"
                           zFract="0.62660734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.41176"
                           xFract="0.50968272"
                           y3="2.06423"
                           yFract="0.46661918"
                           z3="4.23798"
                           zFract="0.2516679"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.79783"
                           xFract="0.87633485"
                           y3="2.90748"
                           yFract="0.65723601"
                           z3="6.32303"
                           zFract="0.37548636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.82819"
                           xFract="0.38395126"
                           y3="1.96258"
                           yFract="0.44364108"
                           z3="16.75846"
                           zFract="0.9951832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08572"
                           xFract="0.64398632"
                           y3="3.81721"
                           yFract="0.86287995"
                           z3="2.1564"
                           zFract="0.1280555"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.67744"
                           xFract="0.60804737"
                           y3="2.47435"
                           yFract="0.55932679"
                           z3="12.55853"
                           zFract="0.74577485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67061"
                           xFract="0.86469315"
                           y3="3.02483"
                           yFract="0.68376293"
                           z3="14.52165"
                           zFract="0.86235263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27335"
                           xFract="0.48629753"
                           y3="2.09706"
                           yFract="0.47404036"
                           z3="8.33088"
                           zFract="0.49472039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32205"
                           xFract="0.71063662"
                           y3="3.99757"
                           yFract="0.90365036"
                           z3="10.4991"
                           zFract="0.62347781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s6s14;s3s4s12s17s19s20;s5s13s21s24;s6s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38913"
                           xFract="0.03073205"
                           y3="4.40999"
                           yFract="0.99687701"
                           z3="4.23629"
                           zFract="0.25156754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44434"
                           xFract="0.36842056"
                           y3="0.75797"
                           yFract="0.17133932"
                           z3="6.23891"
                           zFract="0.37049099"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.07153"
                           xFract="0.88282411"
                           y3="4.22288"
                           yFract="0.95458181"
                           z3="0.0282"
                           zFract="0.00167463"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03893"
                           xFract="0.16092418"
                           y3="1.49122"
                           yFract="0.33709004"
                           z3="2.32458"
                           zFract="0.13804269"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39666"
                           xFract="0.11026433"
                           y3="0.28854"
                           yFract="0.06522451"
                           z3="12.60704"
                           zFract="0.74865557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25582"
                           xFract="0.34298929"
                           y3="0.85949"
                           yFract="0.19428786"
                           z3="14.71579"
                           zFract="0.87388143"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5063"
                           xFract="0.98055489"
                           y3="4.33452"
                           yFract="0.97981811"
                           z3="8.39184"
                           zFract="0.49834043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04553"
                           xFract="0.20212055"
                           y3="1.70942"
                           yFract="0.38641413"
                           z3="10.52436"
                           zFract="0.62497785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.17113"
                           xFract="0.01011211"
                           y3="2.11792"
                           yFract="0.47875522"
                           z3="4.33414"
                           zFract="0.25737826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06733"
                           xFract="0.33525719"
                           y3="2.8496"
                           yFract="0.64415164"
                           z3="6.25912"
                           zFract="0.37169114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32192"
                           xFract="0.87844034"
                           y3="2.01836"
                           yFract="0.45625069"
                           z3="0.08222"
                           zFract="0.00488255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24552"
                           xFract="0.17076634"
                           y3="3.66817"
                           yFract="0.82918897"
                           z3="2.20506"
                           zFract="0.13094513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89695"
                           xFract="0.10503429"
                           y3="2.48286"
                           yFract="0.56124991"
                           z3="12.71324"
                           zFract="0.75496214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01372"
                           xFract="0.32589618"
                           y3="2.90716"
                           yFract="0.65716305"
                           z3="14.75508"
                           zFract="0.87621462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76853"
                           xFract="0.96705084"
                           y3="2.0288"
                           yFract="0.45861075"
                           z3="8.34237"
                           zFract="0.49540271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43492"
                           xFract="0.14449143"
                           y3="3.76375"
                           yFract="0.85079477"
                           z3="10.45316"
                           zFract="0.62074971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20735"
                           xFract="0.52613187"
                           y3="4.29586"
                           yFract="0.97107852"
                           z3="4.27145"
                           zFract="0.25365548"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9654"
                           xFract="0.83284235"
                           y3="0.50039"
                           yFract="0.11311395"
                           z3="6.26967"
                           zFract="0.37231764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52034"
                           xFract="0.37570751"
                           y3="4.22536"
                           yFract="0.95514184"
                           z3="0.12134"
                           zFract="0.00720565"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39443"
                           xFract="0.63669362"
                           y3="1.48594"
                           yFract="0.33589703"
                           z3="2.06888"
                           zFract="0.12285822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90403"
                           xFract="0.58145273"
                           y3="0.11454"
                           yFract="0.02589239"
                           z3="12.54299"
                           zFract="0.74485203"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73649"
                           xFract="0.83743875"
                           y3="0.93754"
                           yFract="0.21193159"
                           z3="14.66445"
                           zFract="0.87083266"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08124"
                           xFract="0.46849116"
                           y3="4.28573"
                           yFract="0.96878857"
                           z3="8.49166"
                           zFract="0.50426813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44288"
                           xFract="0.65505429"
                           y3="1.56447"
                           yFract="0.35364873"
                           z3="10.53937"
                           zFract="0.6258692"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.40158"
                           xFract="0.50630867"
                           y3="2.05201"
                           yFract="0.46385684"
                           z3="4.24666"
                           zFract="0.25218336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.79349"
                           xFract="0.87560617"
                           y3="2.90855"
                           yFract="0.65747788"
                           z3="6.32324"
                           zFract="0.37549883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.81762"
                           xFract="0.38160398"
                           y3="1.96012"
                           yFract="0.443085"
                           z3="16.75993"
                           zFract="0.99527049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07547"
                           xFract="0.64240584"
                           y3="3.82098"
                           yFract="0.86373216"
                           z3="2.15044"
                           zFract="0.12770158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.67013"
                           xFract="0.60693845"
                           y3="2.4772"
                           yFract="0.55997103"
                           z3="12.56192"
                           zFract="0.74597616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67221"
                           xFract="0.86447855"
                           y3="3.02016"
                           yFract="0.68270728"
                           z3="14.53182"
                           zFract="0.86295657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27128"
                           xFract="0.48445236"
                           y3="2.08432"
                           yFract="0.47116049"
                           z3="8.33982"
                           zFract="0.49525128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31869"
                           xFract="0.70851292"
                           y3="3.9846"
                           yFract="0.90071849"
                           z3="10.49853"
                           zFract="0.62344396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s6s14;s3s4s12s17s19s20;s5s13s21s24;s6s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38762"
                           xFract="0.03170468"
                           y3="4.41598"
                           yFract="0.99823105"
                           z3="4.23983"
                           zFract="0.25177776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45837"
                           xFract="0.37024712"
                           y3="0.74983"
                           yFract="0.16949927"
                           z3="6.23917"
                           zFract="0.37050643"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.07579"
                           xFract="0.88352131"
                           y3="4.22167"
                           yFract="0.95430829"
                           z3="0.03944"
                           zFract="0.0023421"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04782"
                           xFract="0.15758113"
                           y3="1.47704"
                           yFract="0.33388465"
                           z3="2.3284"
                           zFract="0.13826954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39389"
                           xFract="0.1093875"
                           y3="0.28558"
                           yFract="0.0645554"
                           z3="12.59804"
                           zFract="0.74812111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26202"
                           xFract="0.3456215"
                           y3="0.87204"
                           yFract="0.19712478"
                           z3="14.7183"
                           zFract="0.87403048"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50097"
                           xFract="0.98067336"
                           y3="4.3448"
                           yFract="0.9821419"
                           z3="8.39375"
                           zFract="0.49845385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05977"
                           xFract="0.20503935"
                           y3="1.71058"
                           yFract="0.38667635"
                           z3="10.51385"
                           zFract="0.62435372"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.16208"
                           xFract="0.01222964"
                           y3="2.12098"
                           yFract="0.47944694"
                           z3="4.33516"
                           zFract="0.25743883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07414"
                           xFract="0.33735101"
                           y3="2.85633"
                           yFract="0.64567296"
                           z3="6.25444"
                           zFract="0.37141322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32522"
                           xFract="0.87965262"
                           y3="2.02337"
                           yFract="0.4573832"
                           z3="0.07264"
                           zFract="0.00431365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24087"
                           xFract="0.17221352"
                           y3="3.67292"
                           yFract="0.83026271"
                           z3="2.20342"
                           zFract="0.13084774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89864"
                           xFract="0.10535334"
                           y3="2.48861"
                           yFract="0.5625497"
                           z3="12.71274"
                           zFract="0.75493245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.01176"
                           xFract="0.32590915"
                           y3="2.90388"
                           yFract="0.65642161"
                           z3="14.74389"
                           zFract="0.87555012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77514"
                           xFract="0.9675401"
                           y3="2.02168"
                           yFract="0.45700128"
                           z3="8.34175"
                           zFract="0.49536589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4252"
                           xFract="0.14752904"
                           y3="3.77379"
                           yFract="0.85306432"
                           z3="10.45521"
                           zFract="0.62087145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20537"
                           xFract="0.525933"
                           y3="4.29753"
                           yFract="0.97145602"
                           z3="4.27835"
                           zFract="0.25406523"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95416"
                           xFract="0.82991068"
                           y3="0.49392"
                           yFract="0.11165141"
                           z3="6.27401"
                           zFract="0.37257536"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52461"
                           xFract="0.37445906"
                           y3="4.22171"
                           yFract="0.95431676"
                           z3="0.13274"
                           zFract="0.00788262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3872"
                           xFract="0.63413556"
                           y3="1.47583"
                           yFract="0.33361166"
                           z3="2.06862"
                           zFract="0.12284278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90557"
                           xFract="0.58314894"
                           y3="0.12688"
                           yFract="0.02868184"
                           z3="12.53131"
                           zFract="0.74415842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74018"
                           xFract="0.83923826"
                           y3="0.94707"
                           yFract="0.21408585"
                           z3="14.66396"
                           zFract="0.87080356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07664"
                           xFract="0.46976466"
                           y3="4.28903"
                           yFract="0.96953453"
                           z3="8.48827"
                           zFract="0.50406682"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43863"
                           xFract="0.65405162"
                           y3="1.56296"
                           yFract="0.3533074"
                           z3="10.52698"
                           zFract="0.62513343"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.39257"
                           xFract="0.50340667"
                           y3="2.04194"
                           yFract="0.46158052"
                           z3="4.25448"
                           zFract="0.25264774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.78837"
                           xFract="0.87470332"
                           y3="2.90943"
                           yFract="0.6576768"
                           z3="6.32333"
                           zFract="0.37550418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.80771"
                           xFract="0.37947633"
                           y3="1.95846"
                           yFract="0.44270975"
                           z3="16.76281"
                           zFract="0.99544152"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06767"
                           xFract="0.64115352"
                           y3="3.82341"
                           yFract="0.86428146"
                           z3="2.14462"
                           zFract="0.12735596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.66252"
                           xFract="0.6056996"
                           y3="2.47942"
                           yFract="0.56047286"
                           z3="12.56476"
                           zFract="0.74614481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67278"
                           xFract="0.86425897"
                           y3="3.01723"
                           yFract="0.68204495"
                           z3="14.54327"
                           zFract="0.86363651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26918"
                           xFract="0.48275051"
                           y3="2.0729"
                           yFract="0.468579"
                           z3="8.34839"
                           zFract="0.4957602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31514"
                           xFract="0.70634976"
                           y3="3.97161"
                           yFract="0.8977821"
                           z3="10.49765"
                           zFract="0.6233917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s6s14;s3s4s12s17s19;s5s13s21s24;s6s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38654"
                           xFract="0.03240098"
                           y3="4.42027"
                           yFract="0.9992008"
                           z3="4.24321"
                           zFract="0.25197848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47129"
                           xFract="0.37184281"
                           y3="0.74157"
                           yFract="0.16763211"
                           z3="6.24046"
                           zFract="0.37058303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0799"
                           xFract="0.88420835"
                           y3="4.22063"
                           yFract="0.9540732"
                           z3="0.04915"
                           zFract="0.00291872"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0565"
                           xFract="0.15437414"
                           y3="1.4637"
                           yFract="0.33086914"
                           z3="2.33038"
                           zFract="0.13838712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39051"
                           xFract="0.10839692"
                           y3="0.28267"
                           yFract="0.06389759"
                           z3="12.58934"
                           zFract="0.74760447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26844"
                           xFract="0.34810463"
                           y3="0.88289"
                           yFract="0.19957742"
                           z3="14.7206"
                           zFract="0.87416706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49631"
                           xFract="0.98081901"
                           y3="4.35416"
                           yFract="0.98425773"
                           z3="8.39525"
                           zFract="0.49854293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07228"
                           xFract="0.20761722"
                           y3="1.71172"
                           yFract="0.38693405"
                           z3="10.50395"
                           zFract="0.62376582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.15431"
                           xFract="0.01408981"
                           y3="2.12398"
                           yFract="0.48012509"
                           z3="4.33546"
                           zFract="0.25745665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08109"
                           xFract="0.3393965"
                           y3="2.86239"
                           yFract="0.64704282"
                           z3="6.25114"
                           zFract="0.37121725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32924"
                           xFract="0.88100698"
                           y3="2.02839"
                           yFract="0.45851797"
                           z3="0.06258"
                           zFract="0.00371625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23872"
                           xFract="0.17304243"
                           y3="3.67653"
                           yFract="0.83107875"
                           z3="2.2028"
                           zFract="0.13081092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90104"
                           xFract="0.10539325"
                           y3="2.49312"
                           yFract="0.56356918"
                           z3="12.71025"
                           zFract="0.75478458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.00876"
                           xFract="0.32639586"
                           y3="2.90299"
                           yFract="0.65622043"
                           z3="14.73438"
                           zFract="0.87498537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78164"
                           xFract="0.96810504"
                           y3="2.01542"
                           yFract="0.45558621"
                           z3="8.34181"
                           zFract="0.49536945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41507"
                           xFract="0.15052936"
                           y3="3.78279"
                           yFract="0.85509877"
                           z3="10.45755"
                           zFract="0.62101041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20277"
                           xFract="0.52562972"
                           y3="4.29935"
                           yFract="0.97186743"
                           z3="4.28444"
                           zFract="0.25442688"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94376"
                           xFract="0.82730847"
                           y3="0.48891"
                           yFract="0.1105189"
                           z3="6.27874"
                           zFract="0.37285625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52764"
                           xFract="0.37349969"
                           y3="4.21847"
                           yFract="0.95358436"
                           z3="0.14163"
                           zFract="0.00841055"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.38042"
                           xFract="0.631808"
                           y3="1.46698"
                           yFract="0.33161112"
                           z3="2.06951"
                           zFract="0.12289563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90651"
                           xFract="0.58473221"
                           y3="0.13926"
                           yFract="0.03148034"
                           z3="12.52127"
                           zFract="0.74356221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74431"
                           xFract="0.84082664"
                           y3="0.95397"
                           yFract="0.21564559"
                           z3="14.66402"
                           zFract="0.87080712"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07214"
                           xFract="0.47097112"
                           y3="4.29191"
                           yFract="0.97018556"
                           z3="8.48433"
                           zFract="0.50383285"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43567"
                           xFract="0.65331731"
                           y3="1.56159"
                           yFract="0.35299771"
                           z3="10.51475"
                           zFract="0.62440717"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38476"
                           xFract="0.50097919"
                           y3="2.03399"
                           yFract="0.45978342"
                           z3="4.26142"
                           zFract="0.25305986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.78261"
                           xFract="0.87365257"
                           y3="2.91011"
                           yFract="0.65783052"
                           z3="6.32333"
                           zFract="0.37550418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.79845"
                           xFract="0.37756183"
                           y3="1.95756"
                           yFract="0.4425063"
                           z3="16.76699"
                           zFract="0.99568974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0622"
                           xFract="0.64020589"
                           y3="3.8245"
                           yFract="0.86452785"
                           z3="2.13907"
                           zFract="0.12702638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.6547"
                           xFract="0.60435521"
                           y3="2.48107"
                           yFract="0.56084584"
                           z3="12.56707"
                           zFract="0.74628199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67236"
                           xFract="0.86404225"
                           y3="3.01604"
                           yFract="0.68177595"
                           z3="14.5558"
                           zFract="0.86438059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2671"
                           xFract="0.48120628"
                           y3="2.06284"
                           yFract="0.46630493"
                           z3="8.35646"
                           zFract="0.49623943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31153"
                           xFract="0.70417824"
                           y3="3.95865"
                           yFract="0.89485249"
                           z3="10.49644"
                           zFract="0.62331985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s15s18s25;s6s14;s3s4s12s17s19;s5s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38592"
                           xFract="0.03281622"
                           y3="4.42287"
                           yFract="0.99978853"
                           z3="4.24649"
                           zFract="0.25217326"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48304"
                           xFract="0.37320155"
                           y3="0.73324"
                           yFract="0.16574911"
                           z3="6.24278"
                           zFract="0.3707208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.08383"
                           xFract="0.88487938"
                           y3="4.21976"
                           yFract="0.95387654"
                           z3="0.05743"
                           zFract="0.00341042"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0650"
                           xFract="0.15129845"
                           y3="1.45121"
                           yFract="0.32804578"
                           z3="2.33063"
                           zFract="0.13840197"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.38657"
                           xFract="0.10730461"
                           y3="0.27983"
                           yFract="0.06325561"
                           z3="12.58102"
                           zFract="0.7471104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27505"
                           xFract="0.35043508"
                           y3="0.89206"
                           yFract="0.2016503"
                           z3="14.72264"
                           zFract="0.87428821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49234"
                           xFract="0.98098672"
                           y3="4.36252"
                           yFract="0.9861475"
                           z3="8.3964"
                           zFract="0.49861122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08299"
                           xFract="0.20983705"
                           y3="1.71281"
                           yFract="0.38718045"
                           z3="10.4947"
                           zFract="0.62321652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14783"
                           xFract="0.01569405"
                           y3="2.12695"
                           yFract="0.48079646"
                           z3="4.33514"
                           zFract="0.25743765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08811"
                           xFract="0.34136981"
                           y3="2.86769"
                           yFract="0.64824089"
                           z3="6.2492"
                           zFract="0.37110205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33379"
                           xFract="0.88245605"
                           y3="2.03333"
                           yFract="0.45963466"
                           z3="0.05222"
                           zFract="0.00310103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23901"
                           xFract="0.17326031"
                           y3="3.67896"
                           yFract="0.83162805"
                           z3="2.20329"
                           zFract="0.13084002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90414"
                           xFract="0.10516614"
                           y3="2.49648"
                           yFract="0.56432871"
                           z3="12.70585"
                           zFract="0.75452329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="-0.00475"
                           xFract="0.32734137"
                           y3="2.90441"
                           yFract="0.65654142"
                           z3="14.7265"
                           zFract="0.87451743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78799"
                           xFract="0.96874685"
                           y3="2.0101"
                           yFract="0.45438362"
                           z3="8.34244"
                           zFract="0.49540686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4046"
                           xFract="0.15348209"
                           y3="3.79078"
                           yFract="0.85690491"
                           z3="10.46009"
                           zFract="0.62116124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19966"
                           xFract="0.52523903"
                           y3="4.30128"
                           yFract="0.9723037"
                           z3="4.28963"
                           zFract="0.25473508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93428"
                           xFract="0.82504912"
                           y3="0.48534"
                           yFract="0.1097119"
                           z3="6.28383"
                           zFract="0.37315851"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52946"
                           xFract="0.3728258"
                           y3="4.21566"
                           yFract="0.95294916"
                           z3="0.1480"
                           zFract="0.00878882"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3741"
                           xFract="0.62971856"
                           y3="1.45944"
                           yFract="0.3299067"
                           z3="2.07137"
                           zFract="0.12300609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90689"
                           xFract="0.5862115"
                           y3="0.15169"
                           yFract="0.03429014"
                           z3="12.5128"
                           zFract="0.74305923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74885"
                           xFract="0.8422082"
                           y3="0.95833"
                           yFract="0.21663117"
                           z3="14.66457"
                           zFract="0.87083978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06776"
                           xFract="0.47210096"
                           y3="4.29432"
                           yFract="0.97073034"
                           z3="8.47987"
                           zFract="0.503568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43406"
                           xFract="0.65286989"
                           y3="1.56042"
                           yFract="0.35273323"
                           z3="10.50275"
                           zFract="0.62369456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37817"
                           xFract="0.49902113"
                           y3="2.02808"
                           yFract="0.45844747"
                           z3="4.26747"
                           zFract="0.25341913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.77633"
                           xFract="0.87247855"
                           y3="2.9106"
                           yFract="0.65794128"
                           z3="6.32329"
                           zFract="0.3755018"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.78982"
                           xFract="0.37585316"
                           y3="1.95739"
                           yFract="0.44246787"
                           z3="16.77236"
                           zFract="0.99600863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05893"
                           xFract="0.63953409"
                           y3="3.82422"
                           yFract="0.86446456"
                           z3="2.13388"
                           zFract="0.12671818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.64674"
                           xFract="0.60292351"
                           y3="2.48219"
                           yFract="0.56109902"
                           z3="12.56892"
                           zFract="0.74639185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.6710"
                           xFract="0.86383478"
                           y3="3.01656"
                           yFract="0.6818935"
                           z3="14.56921"
                           zFract="0.86517693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26511"
                           xFract="0.47983"
                           y3="2.05411"
                           yFract="0.46433152"
                           z3="8.36393"
                           zFract="0.49668302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30796"
                           xFract="0.70202473"
                           y3="3.94578"
                           yFract="0.89194323"
                           z3="10.49491"
                           zFract="0.62322899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19;s5s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38579"
                           xFract="0.03294678"
                           y3="4.4238"
                           yFract="0.99999876"
                           z3="4.24971"
                           zFract="0.25236448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49359"
                           xFract="0.37432198"
                           y3="0.72488"
                           yFract="0.16385934"
                           z3="6.24613"
                           zFract="0.37091974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.08758"
                           xFract="0.88553212"
                           y3="4.21904"
                           yFract="0.95371378"
                           z3="0.06432"
                           zFract="0.00381957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07332"
                           xFract="0.14835182"
                           y3="1.43955"
                           yFract="0.32541003"
                           z3="2.32922"
                           zFract="0.13831823"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.3821"
                           xFract="0.10611985"
                           y3="0.27709"
                           yFract="0.06263623"
                           z3="12.57316"
                           zFract="0.74664364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28183"
                           xFract="0.35261796"
                           y3="0.89963"
                           yFract="0.2033615"
                           z3="14.72438"
                           zFract="0.87439153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48907"
                           xFract="0.98117391"
                           y3="4.36984"
                           yFract="0.98780219"
                           z3="8.39725"
                           zFract="0.4986617"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.09188"
                           xFract="0.2116893"
                           y3="1.7138"
                           yFract="0.38740424"
                           z3="10.48613"
                           zFract="0.6227076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14261"
                           xFract="0.0170471"
                           y3="2.12988"
                           yFract="0.48145878"
                           z3="4.33426"
                           zFract="0.25738539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09514"
                           xFract="0.34325012"
                           y3="2.87215"
                           yFract="0.64924907"
                           z3="6.2486"
                           zFract="0.37106642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33873"
                           xFract="0.88396678"
                           y3="2.03814"
                           yFract="0.46072196"
                           z3="0.04172"
                           zFract="0.0024775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24165"
                           xFract="0.17288138"
                           y3="3.68018"
                           yFract="0.83190383"
                           z3="2.2049"
                           zFract="0.13093562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90793"
                           xFract="0.10468754"
                           y3="2.49881"
                           yFract="0.5648554"
                           z3="12.69965"
                           zFract="0.75415511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00021"
                           xFract="0.3287249"
                           y3="2.90806"
                           yFract="0.6573665"
                           z3="14.72015"
                           zFract="0.87414034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79413"
                           xFract="0.96946058"
                           y3="2.00578"
                           yFract="0.45340709"
                           z3="8.34357"
                           zFract="0.49547397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39387"
                           xFract="0.15637269"
                           y3="3.79777"
                           yFract="0.858485"
                           z3="10.46275"
                           zFract="0.6213192"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19613"
                           xFract="0.52478081"
                           y3="4.30334"
                           yFract="0.97276937"
                           z3="4.29386"
                           zFract="0.25498628"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92579"
                           xFract="0.82314633"
                           y3="0.48321"
                           yFract="0.10923041"
                           z3="6.28924"
                           zFract="0.37347978"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.5301"
                           xFract="0.37243716"
                           y3="4.21333"
                           yFract="0.95242246"
                           z3="0.15192"
                           zFract="0.00902161"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36825"
                           xFract="0.62787032"
                           y3="1.45322"
                           yFract="0.32850067"
                           z3="2.07405"
                           zFract="0.12316524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90672"
                           xFract="0.58758651"
                           y3="0.16415"
                           yFract="0.03710672"
                           z3="12.50582"
                           zFract="0.74264473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75381"
                           xFract="0.84339846"
                           y3="0.96027"
                           yFract="0.21706971"
                           z3="14.66551"
                           zFract="0.8708956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06352"
                           xFract="0.47314688"
                           y3="4.29623"
                           yFract="0.9711621"
                           z3="8.47492"
                           zFract="0.50327405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43384"
                           xFract="0.65272058"
                           y3="1.55948"
                           yFract="0.35252074"
                           z3="10.49105"
                           zFract="0.62299977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37276"
                           xFract="0.49751785"
                           y3="2.02415"
                           yFract="0.45755909"
                           z3="4.27263"
                           zFract="0.25372556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.76964"
                           xFract="0.8711994"
                           y3="2.91087"
                           yFract="0.65800231"
                           z3="6.32323"
                           zFract="0.37549824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.78182"
                           xFract="0.37434808"
                           y3="1.95793"
                           yFract="0.44258994"
                           z3="16.77884"
                           zFract="0.99639344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05767"
                           xFract="0.63910432"
                           y3="3.8226"
                           yFract="0.86409836"
                           z3="2.12911"
                           zFract="0.12643492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.6387"
                           xFract="0.60141963"
                           y3="2.48281"
                           yFract="0.56123917"
                           z3="12.57037"
                           zFract="0.74647796"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.6688"
                           xFract="0.86364823"
                           y3="3.01872"
                           yFract="0.68238177"
                           z3="14.58336"
                           zFract="0.86601721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26323"
                           xFract="0.47862445"
                           y3="2.0467"
                           yFract="0.46265649"
                           z3="8.37072"
                           zFract="0.49708624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30451"
                           xFract="0.69990601"
                           y3="3.93301"
                           yFract="0.88905657"
                           z3="10.49304"
                           zFract="0.62311794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19;s5s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38615"
                           xFract="0.03280058"
                           y3="4.42313"
                           yFract="0.99984731"
                           z3="4.25294"
                           zFract="0.25255629"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50289"
                           xFract="0.37519883"
                           y3="0.71653"
                           yFract="0.16197182"
                           z3="6.25045"
                           zFract="0.37117628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.09117"
                           xFract="0.88617275"
                           y3="4.21849"
                           yFract="0.95358946"
                           z3="0.06992"
                           zFract="0.00415212"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0815"
                           xFract="0.14552188"
                           y3="1.42868"
                           yFract="0.32295287"
                           z3="2.32627"
                           zFract="0.13814305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37714"
                           xFract="0.10485274"
                           y3="0.27447"
                           yFract="0.06204398"
                           z3="12.56583"
                           zFract="0.74620836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28876"
                           xFract="0.35465502"
                           y3="0.90565"
                           yFract="0.20472232"
                           z3="14.72581"
                           zFract="0.87447645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48654"
                           xFract="0.98138277"
                           y3="4.37607"
                           yFract="0.98921048"
                           z3="8.39787"
                           zFract="0.49869851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.09894"
                           xFract="0.21316521"
                           y3="1.71463"
                           yFract="0.38759186"
                           z3="10.47827"
                           zFract="0.62224084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13863"
                           xFract="0.01815402"
                           y3="2.13278"
                           yFract="0.48211433"
                           z3="4.33292"
                           zFract="0.25730581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1021"
                           xFract="0.34501276"
                           y3="2.87569"
                           yFract="0.65004929"
                           z3="6.24929"
                           zFract="0.37110739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34396"
                           xFract="0.88551168"
                           y3="2.04275"
                           yFract="0.46176405"
                           z3="0.03122"
                           zFract="0.00185397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24652"
                           xFract="0.17193027"
                           y3="3.6802"
                           yFract="0.83190835"
                           z3="2.2076"
                           zFract="0.13109596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91239"
                           xFract="0.10397153"
                           y3="2.5002"
                           yFract="0.56516961"
                           z3="12.69179"
                           zFract="0.75368835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00605"
                           xFract="0.33051806"
                           y3="2.91381"
                           yFract="0.65866629"
                           z3="14.71521"
                           zFract="0.87384698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80003"
                           xFract="0.97024374"
                           y3="2.00249"
                           yFract="0.45266338"
                           z3="8.34512"
                           zFract="0.49556601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38294"
                           xFract="0.15919507"
                           y3="3.80381"
                           yFract="0.85985034"
                           z3="10.46549"
                           zFract="0.62148191"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19226"
                           xFract="0.52426847"
                           y3="4.30551"
                           yFract="0.97325989"
                           z3="4.29708"
                           zFract="0.25517749"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91833"
                           xFract="0.82160568"
                           y3="0.4825"
                           yFract="0.10906991"
                           z3="6.29492"
                           zFract="0.37381708"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52959"
                           xFract="0.37232903"
                           y3="4.21149"
                           yFract="0.95200653"
                           z3="0.1535"
                           zFract="0.00911543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36286"
                           xFract="0.62626019"
                           y3="1.44831"
                           yFract="0.32739077"
                           z3="2.0774"
                           zFract="0.12336417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90602"
                           xFract="0.58886568"
                           y3="0.17668"
                           yFract="0.03993913"
                           z3="12.50024"
                           zFract="0.74231336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75922"
                           xFract="0.84442251"
                           y3="0.95996"
                           yFract="0.21699963"
                           z3="14.66678"
                           zFract="0.87097102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05943"
                           xFract="0.47410353"
                           y3="4.29761"
                           yFract="0.97147404"
                           z3="8.46953"
                           zFract="0.50295397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43505"
                           xFract="0.65287947"
                           y3="1.55879"
                           yFract="0.35236477"
                           z3="10.47968"
                           zFract="0.62232457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36849"
                           xFract="0.4964491"
                           y3="2.02209"
                           yFract="0.45709343"
                           z3="4.27694"
                           zFract="0.2539815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.76263"
                           xFract="0.869835"
                           y3="2.91094"
                           yFract="0.65801813"
                           z3="6.32319"
                           zFract="0.37549587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.77443"
                           xFract="0.37303588"
                           y3="1.95912"
                           yFract="0.44285894"
                           z3="16.78633"
                           zFract="0.99683823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05823"
                           xFract="0.6388794"
                           y3="3.81964"
                           yFract="0.86342925"
                           z3="2.12485"
                           zFract="0.12618194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.63062"
                           xFract="0.5998582"
                           y3="2.48299"
                           yFract="0.56127985"
                           z3="12.57149"
                           zFract="0.74654447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.66583"
                           xFract="0.8634884"
                           y3="3.02245"
                           yFract="0.68322493"
                           z3="14.59809"
                           zFract="0.86689194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26152"
                           xFract="0.47759798"
                           y3="2.04058"
                           yFract="0.46127306"
                           z3="8.37675"
                           zFract="0.49744433"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30124"
                           xFract="0.69783609"
                           y3="3.92036"
                           yFract="0.88619704"
                           z3="10.49085"
                           zFract="0.62298789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19;s5s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38703"
                           xFract="0.03237965"
                           y3="4.42093"
                           yFract="0.99935"
                           z3="4.25621"
                           zFract="0.25275047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51092"
                           xFract="0.37583158"
                           y3="0.70822"
                           yFract="0.16009335"
                           z3="6.2557"
                           zFract="0.37148804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0946"
                           xFract="0.88679901"
                           y3="4.21809"
                           yFract="0.95349904"
                           z3="0.07427"
                           zFract="0.00441044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08957"
                           xFract="0.1428005"
                           y3="1.41858"
                           yFract="0.32066976"
                           z3="2.32187"
                           zFract="0.13788176"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37169"
                           xFract="0.10350212"
                           y3="0.27196"
                           yFract="0.0614766"
                           z3="12.55905"
                           zFract="0.74580573"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29582"
                           xFract="0.35655365"
                           y3="0.91022"
                           yFract="0.20575537"
                           z3="14.72692"
                           zFract="0.87454237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48474"
                           xFract="0.98160682"
                           y3="4.38117"
                           yFract="0.99036333"
                           z3="8.39828"
                           zFract="0.49872286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10419"
                           xFract="0.21426305"
                           y3="1.71525"
                           yFract="0.38773201"
                           z3="10.47113"
                           zFract="0.62181684"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13585"
                           xFract="0.01902376"
                           y3="2.13566"
                           yFract="0.48276535"
                           z3="4.33118"
                           zFract="0.25720249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10894"
                           xFract="0.34664226"
                           y3="2.87826"
                           yFract="0.65063024"
                           z3="6.25124"
                           zFract="0.37122319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34937"
                           xFract="0.88706695"
                           y3="2.04714"
                           yFract="0.46275641"
                           z3="0.02082"
                           zFract="0.00123637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25348"
                           xFract="0.17043664"
                           y3="3.67904"
                           yFract="0.83164613"
                           z3="2.21132"
                           zFract="0.13131687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91751"
                           xFract="0.10303251"
                           y3="2.50076"
                           yFract="0.5652962"
                           z3="12.68243"
                           zFract="0.75313252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0127"
                           xFract="0.33269245"
                           y3="2.92153"
                           yFract="0.6604114"
                           z3="14.71153"
                           zFract="0.87362845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80566"
                           xFract="0.97109498"
                           y3="2.00027"
                           yFract="0.45216156"
                           z3="8.34703"
                           zFract="0.49567944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37185"
                           xFract="0.16194366"
                           y3="3.80892"
                           yFract="0.86100546"
                           z3="10.46823"
                           zFract="0.62164463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18811"
                           xFract="0.52371487"
                           y3="4.3078"
                           yFract="0.97377755"
                           z3="4.29927"
                           zFract="0.25530754"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91194"
                           xFract="0.82043499"
                           y3="0.48321"
                           yFract="0.10923041"
                           z3="6.30083"
                           zFract="0.37416804"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.5280"
                           xFract="0.37248997"
                           y3="4.21016"
                           yFract="0.95170588"
                           z3="0.15286"
                           zFract="0.00907743"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35793"
                           xFract="0.62488253"
                           y3="1.44466"
                           yFract="0.32656568"
                           z3="2.0813"
                           zFract="0.12359577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90481"
                           xFract="0.59005179"
                           y3="0.18927"
                           yFract="0.04278509"
                           z3="12.49597"
                           zFract="0.74205979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76508"
                           xFract="0.84530069"
                           y3="0.95758"
                           yFract="0.21646164"
                           z3="14.66831"
                           zFract="0.87106188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05547"
                           xFract="0.47497709"
                           y3="4.29848"
                           yFract="0.97167071"
                           z3="8.46372"
                           zFract="0.50260895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4377"
                           xFract="0.65335303"
                           y3="1.55839"
                           yFract="0.35227435"
                           z3="10.46869"
                           zFract="0.62167194"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36532"
                           xFract="0.49579575"
                           y3="2.0218"
                           yFract="0.45702787"
                           z3="4.28044"
                           zFract="0.25418934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.75538"
                           xFract="0.86839875"
                           y3="2.91079"
                           yFract="0.65798423"
                           z3="6.32319"
                           zFract="0.37549587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.76764"
                           xFract="0.37191121"
                           y3="1.96093"
                           yFract="0.44326808"
                           z3="16.79473"
                           zFract="0.99733705"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06041"
                           xFract="0.63882129"
                           y3="3.81535"
                           yFract="0.8624595"
                           z3="2.12112"
                           zFract="0.12596044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.62253"
                           xFract="0.59824847"
                           y3="2.48276"
                           yFract="0.56122786"
                           z3="12.57234"
                           zFract="0.74659494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.66218"
                           xFract="0.86336272"
                           y3="3.02766"
                           yFract="0.68440265"
                           z3="14.61329"
                           zFract="0.86779457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26002"
                           xFract="0.47675729"
                           y3="2.03574"
                           yFract="0.46017898"
                           z3="8.38195"
                           zFract="0.49775312"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29823"
                           xFract="0.69583289"
                           y3="3.90785"
                           yFract="0.88336916"
                           z3="10.48835"
                           zFract="0.62283943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19;s5s6s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.38843"
                           xFract="0.0316953"
                           y3="4.4173"
                           yFract="0.99852944"
                           z3="4.25956"
                           zFract="0.25294941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51763"
                           xFract="0.37621384"
                           y3="0.69998"
                           yFract="0.1582307"
                           z3="6.26183"
                           zFract="0.37185207"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.0979"
                           xFract="0.88741904"
                           y3="4.21786"
                           yFract="0.95344705"
                           z3="0.07744"
                           zFract="0.00459869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09754"
                           xFract="0.14018234"
                           y3="1.40922"
                           yFract="0.31855394"
                           z3="2.31612"
                           zFract="0.13754031"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36575"
                           xFract="0.10207028"
                           y3="0.26958"
                           yFract="0.0609386"
                           z3="12.55286"
                           zFract="0.74543815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3030"
                           xFract="0.35832318"
                           y3="0.91344"
                           yFract="0.20648325"
                           z3="14.72772"
                           zFract="0.87458988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48368"
                           xFract="0.98184576"
                           y3="4.38512"
                           yFract="0.99125623"
                           z3="8.39855"
                           zFract="0.4987389"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10765"
                           xFract="0.21498221"
                           y3="1.71562"
                           yFract="0.38781565"
                           z3="10.46472"
                           zFract="0.62143619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13421"
                           xFract="0.0196658"
                           y3="2.1385"
                           yFract="0.48340734"
                           z3="4.3291"
                           zFract="0.25707897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11561"
                           xFract="0.3481232"
                           y3="2.87981"
                           yFract="0.65098062"
                           z3="6.25438"
                           zFract="0.37140966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35487"
                           xFract="0.88860819"
                           y3="2.05125"
                           yFract="0.46368548"
                           z3="0.01063"
                           zFract="0.00063125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26236"
                           xFract="0.16843716"
                           y3="3.67673"
                           yFract="0.83112395"
                           z3="2.21596"
                           zFract="0.13159241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92325"
                           xFract="0.10188622"
                           y3="2.50056"
                           yFract="0.56525099"
                           z3="12.67176"
                           zFract="0.75249889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02005"
                           xFract="0.33521411"
                           y3="2.93111"
                           yFract="0.66257695"
                           z3="14.70898"
                           zFract="0.87347702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81101"
                           xFract="0.97201686"
                           y3="1.99916"
                           yFract="0.45191064"
                           z3="8.34925"
                           zFract="0.49581127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36063"
                           xFract="0.16461937"
                           y3="3.81316"
                           yFract="0.86196391"
                           z3="10.47093"
                           zFract="0.62180496"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18375"
                           xFract="0.52313373"
                           y3="4.31021"
                           yFract="0.97432233"
                           z3="4.30042"
                           zFract="0.25537584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90666"
                           xFract="0.8196387"
                           y3="0.48531"
                           yFract="0.10970511"
                           z3="6.30694"
                           zFract="0.37453088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52536"
                           xFract="0.37291411"
                           y3="4.20934"
                           yFract="0.95152052"
                           z3="0.15017"
                           zFract="0.00891768"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35346"
                           xFract="0.62373055"
                           y3="1.44221"
                           yFract="0.32601186"
                           z3="2.08564"
                           zFract="0.1238535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90309"
                           xFract="0.59114371"
                           y3="0.20191"
                           yFract="0.04564236"
                           z3="12.49291"
                           zFract="0.74187808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77142"
                           xFract="0.84605809"
                           y3="0.9533"
                           yFract="0.21549415"
                           z3="14.67005"
                           zFract="0.87116521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05166"
                           xFract="0.47575912"
                           y3="4.2988"
                           yFract="0.97174305"
                           z3="8.45754"
                           zFract="0.50224195"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4418"
                           xFract="0.65414211"
                           y3="1.55827"
                           yFract="0.35224722"
                           z3="10.45811"
                           zFract="0.62104366"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36316"
                           xFract="0.49552774"
                           y3="2.02317"
                           yFract="0.45733756"
                           z3="4.28316"
                           zFract="0.25435087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.74796"
                           xFract="0.86690436"
                           y3="2.91042"
                           yFract="0.65790058"
                           z3="6.32326"
                           zFract="0.37550002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.76145"
                           xFract="0.37097069"
                           y3="1.96333"
                           yFract="0.4438106"
                           z3="16.80397"
                           zFract="0.99788576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06401"
                           xFract="0.63889084"
                           y3="3.80973"
                           yFract="0.8611891"
                           z3="2.11797"
                           zFract="0.12577338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.61444"
                           xFract="0.59659917"
                           y3="2.48218"
                           yFract="0.56109675"
                           z3="12.57299"
                           zFract="0.74663354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.65794"
                           xFract="0.86327525"
                           y3="3.03423"
                           yFract="0.6858878"
                           z3="14.62882"
                           zFract="0.86871681"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25877"
                           xFract="0.47610456"
                           y3="2.03213"
                           yFract="0.45936294"
                           z3="8.38629"
                           zFract="0.49801085"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2955"
                           xFract="0.69390034"
                           y3="3.89548"
                           yFract="0.88057292"
                           z3="10.48557"
                           zFract="0.62267434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19;s5s6s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39037"
                           xFract="0.03075717"
                           y3="4.41236"
                           yFract="0.99741275"
                           z3="4.26303"
                           zFract="0.25315547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52301"
                           xFract="0.3763459"
                           y3="0.69183"
                           yFract="0.1563884"
                           z3="6.26877"
                           zFract="0.37226419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.10109"
                           xFract="0.88803675"
                           y3="4.2178"
                           yFract="0.95343348"
                           z3="0.07947"
                           zFract="0.00471924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10545"
                           xFract="0.13765618"
                           y3="1.40057"
                           yFract="0.3165986"
                           z3="2.30911"
                           zFract="0.13712402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.35934"
                           xFract="0.10056112"
                           y3="0.26733"
                           yFract="0.06042998"
                           z3="12.54726"
                           zFract="0.7451056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31028"
                           xFract="0.35996988"
                           y3="0.9154"
                           yFract="0.20692631"
                           z3="14.72824"
                           zFract="0.87462076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48339"
                           xFract="0.9821032"
                           y3="4.3879"
                           yFract="0.99188465"
                           z3="8.3987"
                           zFract="0.4987478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10938"
                           xFract="0.21532654"
                           y3="1.71567"
                           yFract="0.38782696"
                           z3="10.45906"
                           zFract="0.62110008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13366"
                           xFract="0.02008995"
                           y3="2.1413"
                           yFract="0.48404027"
                           z3="4.32672"
                           zFract="0.25693763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12208"
                           xFract="0.3494497"
                           y3="2.88034"
                           yFract="0.65110043"
                           z3="6.25865"
                           zFract="0.37166323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3604"
                           xFract="0.89012026"
                           y3="2.05505"
                           yFract="0.46454447"
                           z3="0.00073"
                           zFract="0.00004335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27297"
                           xFract="0.16597468"
                           y3="3.67332"
                           yFract="0.83035312"
                           z3="2.22138"
                           zFract="0.13191427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92961"
                           xFract="0.10054395"
                           y3="2.4997"
                           yFract="0.56505658"
                           z3="12.65998"
                           zFract="0.75179935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0280"
                           xFract="0.33804649"
                           y3="2.9424"
                           yFract="0.66512906"
                           z3="14.70738"
                           zFract="0.87338201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81605"
                           xFract="0.97300691"
                           y3="1.99919"
                           yFract="0.45191742"
                           z3="8.35172"
                           zFract="0.49595795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34929"
                           xFract="0.16722475"
                           y3="3.81657"
                           yFract="0.86273474"
                           z3="10.47356"
                           zFract="0.62196114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17919"
                           xFract="0.52252699"
                           y3="4.31274"
                           yFract="0.97489423"
                           z3="4.30054"
                           zFract="0.25538296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90251"
                           xFract="0.81922074"
                           y3="0.4888"
                           yFract="0.11049402"
                           z3="6.31319"
                           zFract="0.37490203"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.52174"
                           xFract="0.37358887"
                           y3="4.20904"
                           yFract="0.95145271"
                           z3="0.14559"
                           zFract="0.00864571"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34945"
                           xFract="0.62279295"
                           y3="1.44086"
                           yFract="0.32570669"
                           z3="2.09033"
                           zFract="0.12413201"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90088"
                           xFract="0.59214536"
                           y3="0.2146"
                           yFract="0.04851094"
                           z3="12.49099"
                           zFract="0.74176406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77828"
                           xFract="0.84672741"
                           y3="0.94734"
                           yFract="0.21414689"
                           z3="14.67193"
                           zFract="0.87127685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04798"
                           xFract="0.47645693"
                           y3="4.2986"
                           yFract="0.97169784"
                           z3="8.45102"
                           zFract="0.50185477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44736"
                           xFract="0.65525203"
                           y3="1.55846"
                           yFract="0.35229018"
                           z3="10.44796"
                           zFract="0.62044091"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36196"
                           xFract="0.49562286"
                           y3="2.02609"
                           yFract="0.45799762"
                           z3="4.28516"
                           zFract="0.25446964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.74041"
                           xFract="0.86535626"
                           y3="2.9098"
                           yFract="0.65776043"
                           z3="6.32342"
                           zFract="0.37550952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.75588"
                           xFract="0.3702137"
                           y3="1.96628"
                           yFract="0.44447745"
                           z3="16.81396"
                           zFract="0.998479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0688"
                           xFract="0.63904416"
                           y3="3.80279"
                           yFract="0.85962031"
                           z3="2.11544"
                           zFract="0.12562314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60636"
                           xFract="0.59491567"
                           y3="2.48128"
                           yFract="0.5608933"
                           z3="12.57349"
                           zFract="0.74666324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.65321"
                           xFract="0.86323201"
                           y3="3.04204"
                           yFract="0.68765324"
                           z3="14.64458"
                           zFract="0.8696527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2578"
                           xFract="0.47564341"
                           y3="2.02973"
                           yFract="0.45882042"
                           z3="8.38972"
                           zFract="0.49821454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2931"
                           xFract="0.69205046"
                           y3="3.88327"
                           yFract="0.87781285"
                           z3="10.48253"
                           zFract="0.62249382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;s3;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4s11;s5;s6s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s14;s3s4s12s17s19s20;s5s6s13s21s24;s6s14s22s29;s2s7s8s10s15s23s24;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39284"
                           xFract="0.02957966"
                           y3="4.40622"
                           yFract="0.9960248"
                           z3="4.26663"
                           zFract="0.25336925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5270"
                           xFract="0.37621941"
                           y3="0.6838"
                           yFract="0.15457322"
                           z3="6.27645"
                           zFract="0.37272026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.10418"
                           xFract="0.88865522"
                           y3="4.21792"
                           yFract="0.95346061"
                           z3="0.08041"
                           zFract="0.00477506"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11332"
                           xFract="0.13521357"
                           y3="1.39259"
                           yFract="0.31479472"
                           z3="2.30096"
                           zFract="0.13664004"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.35244"
                           xFract="0.09897073"
                           y3="0.26521"
                           yFract="0.05995076"
                           z3="12.54228"
                           zFract="0.74480986"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31762"
                           xFract="0.36149947"
                           y3="0.91622"
                           yFract="0.20711168"
                           z3="14.72848"
                           zFract="0.87463501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48386"
                           xFract="0.98237718"
                           y3="4.38951"
                           yFract="0.99224859"
                           z3="8.39879"
                           zFract="0.49875315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10941"
                           xFract="0.21529398"
                           y3="1.71533"
                           yFract="0.3877501"
                           z3="10.45415"
                           zFract="0.6208085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13413"
                           xFract="0.02030763"
                           y3="2.14404"
                           yFract="0.48465965"
                           z3="4.32409"
                           zFract="0.25678145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12831"
                           xFract="0.35060828"
                           y3="2.8798"
                           yFract="0.65097836"
                           z3="6.26397"
                           zFract="0.37197915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.36589"
                           xFract="0.89158721"
                           y3="2.05852"
                           yFract="0.46532886"
                           z3="16.83078"
                           zFract="0.99947784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28513"
                           xFract="0.16309122"
                           y3="3.66887"
                           yFract="0.8293472"
                           z3="2.22742"
                           zFract="0.13227295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.93653"
                           xFract="0.09902424"
                           y3="2.49824"
                           yFract="0.56472655"
                           z3="12.64727"
                           zFract="0.75104458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03644"
                           xFract="0.34114886"
                           y3="2.95523"
                           yFract="0.66802928"
                           z3="14.7066"
                           zFract="0.87333569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82075"
                           xFract="0.97406037"
                           y3="2.00037"
                           yFract="0.45218416"
                           z3="8.3544"
                           zFract="0.4961171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33788"
                           xFract="0.16975456"
                           y3="3.81919"
                           yFract="0.863327"
                           z3="10.47607"
                           zFract="0.6221102"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17449"
                           xFract="0.52190755"
                           y3="4.3154"
                           yFract="0.97549552"
                           z3="4.29965"
                           zFract="0.25533011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89951"
                           xFract="0.81918275"
                           y3="0.49366"
                           yFract="0.11159262"
                           z3="6.31951"
                           zFract="0.37527733"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.51717"
                           xFract="0.37450838"
                           y3="4.20926"
                           yFract="0.95150244"
                           z3="0.13934"
                           zFract="0.00827456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34591"
                           xFract="0.62206038"
                           y3="1.44051"
                           yFract="0.32562757"
                           z3="2.09529"
                           zFract="0.12442655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89817"
                           xFract="0.59305026"
                           y3="0.2273"
                           yFract="0.05138177"
                           z3="12.4901"
                           zFract="0.74171121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78569"
                           xFract="0.84733825"
                           y3="0.93991"
                           yFract="0.21246734"
                           z3="14.67393"
                           zFract="0.87139562"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04442"
                           xFract="0.47707135"
                           y3="4.29787"
                           yFract="0.97153282"
                           z3="8.4442"
                           zFract="0.50144977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45435"
                           xFract="0.65667807"
                           y3="1.55897"
                           yFract="0.35240546"
                           z3="10.43827"
                           zFract="0.61986548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36162"
                           xFract="0.49604683"
                           y3="2.03043"
                           yFract="0.45897868"
                           z3="4.28647"
                           zFract="0.25454743"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.73279"
                           xFract="0.86376846"
                           y3="2.90895"
                           yFract="0.65756829"
                           z3="6.3237"
                           zFract="0.37552615"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.75096"
                           xFract="0.3696416"
                           y3="1.96974"
                           yFract="0.44525958"
                           z3="16.82459"
                           zFract="0.99911026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07458"
                           xFract="0.63924435"
                           y3="3.79455"
                           yFract="0.85775766"
                           z3="2.11353"
                           zFract="0.12550972"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.59831"
                           xFract="0.59320527"
                           y3="2.48009"
                           yFract="0.5606243"
                           z3="12.5739"
                           zFract="0.74668758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.64808"
                           xFract="0.86324044"
                           y3="3.0510"
                           yFract="0.68967865"
                           z3="14.66045"
                           zFract="0.87059512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25714"
                           xFract="0.47537631"
                           y3="2.02851"
                           yFract="0.45854464"
                           z3="8.3922"
                           zFract="0.49836181"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29106"
                           xFract="0.69029141"
                           y3="3.87124"
                           yFract="0.87509347"
                           z3="10.47928"
                           zFract="0.62230082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s11s14;s3s4s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39584"
                           xFract="0.02817971"
                           y3="4.39903"
                           yFract="0.9943995"
                           z3="4.27039"
                           zFract="0.25359254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52958"
                           xFract="0.37583384"
                           y3="0.67592"
                           yFract="0.15279195"
                           z3="6.28477"
                           zFract="0.37321433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.10719"
                           xFract="0.88928064"
                           y3="4.21824"
                           yFract="0.95353295"
                           z3="0.0803"
                           zFract="0.00476853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12115"
                           xFract="0.13285226"
                           y3="1.38526"
                           yFract="0.31313778"
                           z3="2.29177"
                           zFract="0.13609431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.34507"
                           xFract="0.09730077"
                           y3="0.2632"
                           yFract="0.05949639"
                           z3="12.53793"
                           zFract="0.74455154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32501"
                           xFract="0.36292131"
                           y3="0.9160"
                           yFract="0.20706195"
                           z3="14.72847"
                           zFract="0.87463441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48512"
                           xFract="0.98267131"
                           y3="4.38993"
                           yFract="0.99234353"
                           z3="8.39884"
                           zFract="0.49875612"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10783"
                           xFract="0.21489539"
                           y3="1.71454"
                           yFract="0.38757152"
                           z3="10.45002"
                           zFract="0.62056324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13555"
                           xFract="0.02033029"
                           y3="2.1467"
                           yFract="0.48526094"
                           z3="4.32125"
                           zFract="0.2566128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13426"
                           xFract="0.35159451"
                           y3="2.87822"
                           yFract="0.6506212"
                           z3="6.27027"
                           zFract="0.37235327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37129"
                           xFract="0.89299697"
                           y3="2.06164"
                           yFract="0.46603414"
                           z3="16.8217"
                           zFract="0.99893864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29862"
                           xFract="0.15983888"
                           y3="3.66346"
                           yFract="0.82812426"
                           z3="2.2339"
                           zFract="0.13265776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.9440"
                           xFract="0.09733809"
                           y3="2.49626"
                           yFract="0.56427897"
                           z3="12.63384"
                           zFract="0.75024706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04527"
                           xFract="0.34448468"
                           y3="2.96945"
                           yFract="0.67124371"
                           z3="14.70649"
                           zFract="0.87332916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82512"
                           xFract="0.97518034"
                           y3="2.00271"
                           yFract="0.45271312"
                           z3="8.35724"
                           zFract="0.49628575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32642"
                           xFract="0.17221164"
                           y3="3.82108"
                           yFract="0.86375423"
                           z3="10.47843"
                           zFract="0.62225034"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16966"
                           xFract="0.52127734"
                           y3="4.31819"
                           yFract="0.9761262"
                           z3="4.29781"
                           zFract="0.25522084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89766"
                           xFract="0.81952134"
                           y3="0.49986"
                           yFract="0.11299413"
                           z3="6.32586"
                           zFract="0.37565442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.51173"
                           xFract="0.37565811"
                           y3="4.21001"
                           yFract="0.95167198"
                           z3="0.13162"
                           zFract="0.00781611"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34284"
                           xFract="0.62152042"
                           y3="1.44105"
                           yFract="0.32574964"
                           z3="2.10043"
                           zFract="0.12473179"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89496"
                           xFract="0.59385501"
                           y3="0.23998"
                           yFract="0.05424808"
                           z3="12.49017"
                           zFract="0.74171537"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79365"
                           xFract="0.84791209"
                           y3="0.9312"
                           yFract="0.21049845"
                           z3="14.6760"
                           zFract="0.87151854"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04098"
                           xFract="0.4776035"
                           y3="4.29662"
                           yFract="0.97125026"
                           z3="8.43714"
                           zFract="0.50103052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46272"
                           xFract="0.65840818"
                           y3="1.55978"
                           yFract="0.35258856"
                           z3="10.42908"
                           zFract="0.61931975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36205"
                           xFract="0.49676734"
                           y3="2.03606"
                           yFract="0.46025134"
                           z3="4.28714"
                           zFract="0.25458722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.72515"
                           xFract="0.86214736"
                           y3="2.90784"
                           yFract="0.65731737"
                           z3="6.32411"
                           zFract="0.3755505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.7467"
                           xFract="0.3692541"
                           y3="1.97369"
                           yFract="0.44615248"
                           z3="16.83579"
                           zFract="0.99977536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08114"
                           xFract="0.63945144"
                           y3="3.78502"
                           yFract="0.85560341"
                           z3="2.11228"
                           zFract="0.12543549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.59027"
                           xFract="0.59146743"
                           y3="2.47864"
                           yFract="0.56029653"
                           z3="12.57426"
                           zFract="0.74670896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.64264"
                           xFract="0.86330234"
                           y3="3.06097"
                           yFract="0.69193237"
                           z3="14.6763"
                           zFract="0.87153636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25682"
                           xFract="0.47530576"
                           y3="2.02844"
                           yFract="0.45852882"
                           z3="8.39373"
                           zFract="0.49845267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28942"
                           xFract="0.6886344"
                           y3="3.85942"
                           yFract="0.87242156"
                           z3="10.47584"
                           zFract="0.62209654"/>
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                  <bondArray>
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                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s6s11s14;s3s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.39939"
                           xFract="0.02657151"
                           y3="4.39095"
                           yFract="0.99257302"
                           z3="4.27433"
                           zFract="0.25382651"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53073"
                           xFract="0.37518755"
                           y3="0.66821"
                           yFract="0.1510491"
                           z3="6.29363"
                           zFract="0.37374048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.11015"
                           xFract="0.88992114"
                           y3="4.21878"
                           yFract="0.95365501"
                           z3="0.07922"
                           zFract="0.00470439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12896"
                           xFract="0.13056719"
                           y3="1.37857"
                           yFract="0.3116255"
                           z3="2.28167"
                           zFract="0.13549453"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.33724"
                           xFract="0.09555544"
                           y3="0.26132"
                           yFract="0.05907142"
                           z3="12.53421"
                           zFract="0.74433064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33242"
                           xFract="0.36424308"
                           y3="0.91486"
                           yFract="0.20680425"
                           z3="14.72822"
                           zFract="0.87461957"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48716"
                           xFract="0.98298817"
                           y3="4.3892"
                           yFract="0.99217851"
                           z3="8.39888"
                           zFract="0.49875849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10473"
                           xFract="0.21414045"
                           y3="1.71323"
                           yFract="0.38727539"
                           z3="10.44664"
                           zFract="0.62036253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.13785"
                           xFract="0.02016711"
                           y3="2.14924"
                           yFract="0.48583511"
                           z3="4.31823"
                           zFract="0.25643346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13989"
                           xFract="0.35240167"
                           y3="2.87561"
                           yFract="0.65003121"
                           z3="6.27744"
                           zFract="0.37277905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37658"
                           xFract="0.89434113"
                           y3="2.06437"
                           yFract="0.46665126"
                           z3="16.81312"
                           zFract="0.99842912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.31326"
                           xFract="0.1562597"
                           y3="3.65715"
                           yFract="0.82669789"
                           z3="2.24064"
                           zFract="0.13305801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.95197"
                           xFract="0.09550206"
                           y3="2.49382"
                           yFract="0.5637274"
                           z3="12.61986"
                           zFract="0.74941687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05437"
                           xFract="0.3480135"
                           y3="2.98491"
                           yFract="0.67473844"
                           z3="14.7069"
                           zFract="0.8733535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82914"
                           xFract="0.97636403"
                           y3="2.00622"
                           yFract="0.45350656"
                           z3="8.3602"
                           zFract="0.49646152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31496"
                           xFract="0.17459299"
                           y3="3.8223"
                           yFract="0.86403002"
                           z3="10.4806"
                           zFract="0.62237921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16472"
                           xFract="0.52063917"
                           y3="4.3211"
                           yFract="0.976784"
                           z3="4.29507"
                           zFract="0.25505813"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89696"
                           xFract="0.82023312"
                           y3="0.50737"
                           yFract="0.11469177"
                           z3="6.33215"
                           zFract="0.37602795"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.50548"
                           xFract="0.37702519"
                           y3="4.21128"
                           yFract="0.95195906"
                           z3="0.12263"
                           zFract="0.00728225"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34024"
                           xFract="0.62115836"
                           y3="1.44235"
                           yFract="0.3260435"
                           z3="2.1057"
                           zFract="0.12504474"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89126"
                           xFract="0.59455367"
                           y3="0.25257"
                           yFract="0.05709405"
                           z3="12.49112"
                           zFract="0.74177178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80221"
                           xFract="0.84848471"
                           y3="0.92144"
                           yFract="0.2082922"
                           z3="14.6781"
                           zFract="0.87164325"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03765"
                           xFract="0.47805986"
                           y3="4.29489"
                           yFract="0.97085919"
                           z3="8.4299"
                           zFract="0.50060058"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47243"
                           xFract="0.66043564"
                           y3="1.5609"
                           yFract="0.35284174"
                           z3="10.42043"
                           zFract="0.61880607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36316"
                           xFract="0.49775434"
                           y3="2.04287"
                           yFract="0.46179074"
                           z3="4.28722"
                           zFract="0.25459197"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.71753"
                           xFract="0.86050078"
                           y3="2.90647"
                           yFract="0.65700768"
                           z3="6.32467"
                           zFract="0.37558375"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.74316"
                           xFract="0.36905953"
                           y3="1.9781"
                           yFract="0.44714935"
                           z3="0.00789"
                           zFract="0.00046854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08826"
                           xFract="0.63962461"
                           y3="3.77422"
                           yFract="0.85316207"
                           z3="2.11168"
                           zFract="0.12539985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.58224"
                           xFract="0.58970782"
                           y3="2.47698"
                           yFract="0.55992128"
                           z3="12.57462"
                           zFract="0.74673034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.63698"
                           xFract="0.86342063"
                           y3="3.07182"
                           yFract="0.694385"
                           z3="14.69203"
                           zFract="0.87247046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25688"
                           xFract="0.47543618"
                           y3="2.02949"
                           yFract="0.45876617"
                           z3="8.39432"
                           zFract="0.4984877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28821"
                           xFract="0.68708756"
                           y3="3.84783"
                           yFract="0.86980164"
                           z3="10.47227"
                           zFract="0.62188454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19;s3s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.40346"
                           xFract="0.02478012"
                           y3="4.38215"
                           yFract="0.99058378"
                           z3="4.27845"
                           zFract="0.25407117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53042"
                           xFract="0.37427578"
                           y3="0.66068"
                           yFract="0.14934695"
                           z3="6.30292"
                           zFract="0.37429215"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.11307"
                           xFract="0.89058093"
                           y3="4.21956"
                           yFract="0.95383133"
                           z3="0.0772"
                           zFract="0.00458444"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13676"
                           xFract="0.12835304"
                           y3="1.37249"
                           yFract="0.31025112"
                           z3="2.27079"
                           zFract="0.13484843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.32895"
                           xFract="0.09373137"
                           y3="0.25954"
                           yFract="0.05866905"
                           z3="12.53112"
                           zFract="0.74414714"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33982"
                           xFract="0.3654736"
                           y3="0.91293"
                           yFract="0.20636798"
                           z3="14.72776"
                           zFract="0.87459225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48999"
                           xFract="0.98333082"
                           y3="4.38733"
                           yFract="0.9917558"
                           z3="8.39896"
                           zFract="0.49876324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10022"
                           xFract="0.2130428"
                           y3="1.71133"
                           yFract="0.3868459"
                           z3="10.44403"
                           zFract="0.62020753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14095"
                           xFract="0.01983037"
                           y3="2.15163"
                           yFract="0.48637537"
                           z3="4.31508"
                           zFract="0.2562464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14516"
                           xFract="0.35302533"
                           y3="2.8720"
                           yFract="0.64921518"
                           z3="6.28536"
                           zFract="0.37324937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38171"
                           xFract="0.89560875"
                           y3="2.0667"
                           yFract="0.46717795"
                           z3="16.80512"
                           zFract="0.99795405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32882"
                           xFract="0.15240999"
                           y3="3.65004"
                           yFract="0.82509067"
                           z3="2.24744"
                           zFract="0.13346182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.9604"
                           xFract="0.0935319"
                           y3="2.49099"
                           yFract="0.56308768"
                           z3="12.60554"
                           zFract="0.74856649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06363"
                           xFract="0.3516912"
                           y3="3.00141"
                           yFract="0.67846827"
                           z3="14.70772"
                           zFract="0.8734022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83281"
                           xFract="0.97760806"
                           y3="2.01087"
                           yFract="0.45455769"
                           z3="8.36322"
                           zFract="0.49664086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30352"
                           xFract="0.17690375"
                           y3="3.82293"
                           yFract="0.86417243"
                           z3="10.48257"
                           zFract="0.62249619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1597"
                           xFract="0.52000002"
                           y3="4.32414"
                           yFract="0.9774712"
                           z3="4.2915"
                           zFract="0.25484613"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89737"
                           xFract="0.82130461"
                           y3="0.51614"
                           yFract="0.11667422"
                           z3="6.3383"
                           zFract="0.37639316"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.49847"
                           xFract="0.37859981"
                           y3="4.21307"
                           yFract="0.95236369"
                           z3="0.11259"
                           zFract="0.00668604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33811"
                           xFract="0.62095839"
                           y3="1.44427"
                           yFract="0.32647752"
                           z3="2.1110"
                           zFract="0.12535947"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88706"
                           xFract="0.59513749"
                           y3="0.26501"
                           yFract="0.05990611"
                           z3="12.49286"
                           zFract="0.74187511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.81137"
                           xFract="0.84907985"
                           y3="0.91084"
                           yFract="0.20589608"
                           z3="14.68021"
                           zFract="0.87176855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03442"
                           xFract="0.47844465"
                           y3="4.2927"
                           yFract="0.97036415"
                           z3="8.42254"
                           zFract="0.50016352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48338"
                           xFract="0.66273976"
                           y3="1.56232"
                           yFract="0.35316274"
                           z3="10.41233"
                           zFract="0.61832506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36485"
                           xFract="0.49897356"
                           y3="2.05073"
                           yFract="0.46356749"
                           z3="4.28675"
                           zFract="0.25456406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.70998"
                           xFract="0.8588374"
                           y3="2.90483"
                           yFract="0.65663696"
                           z3="6.3254"
                           zFract="0.3756271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.74039"
                           xFract="0.36906204"
                           y3="1.98292"
                           yFract="0.44823891"
                           z3="0.01993"
                           zFract="0.00118352"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09576"
                           xFract="0.63973203"
                           y3="3.76218"
                           yFract="0.85044043"
                           z3="2.11174"
                           zFract="0.12540342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.57422"
                           xFract="0.58792869"
                           y3="2.47513"
                           yFract="0.55950309"
                           z3="12.57503"
                           zFract="0.74675469"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.63121"
                           xFract="0.86360216"
                           y3="3.08342"
                           yFract="0.69700718"
                           z3="14.70751"
                           zFract="0.87338973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25733"
                           xFract="0.47576276"
                           y3="2.0316"
                           yFract="0.45924313"
                           z3="8.39399"
                           zFract="0.49846811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28743"
                           xFract="0.68565655"
                           y3="3.83652"
                           yFract="0.86724502"
                           z3="10.46862"
                           zFract="0.62166779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.40806"
                           xFract="0.02282282"
                           y3="4.3728"
                           yFract="0.98847021"
                           z3="4.28276"
                           zFract="0.25432712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52867"
                           xFract="0.37310585"
                           y3="0.65336"
                           yFract="0.14769226"
                           z3="6.31251"
                           zFract="0.37486164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.11596"
                           xFract="0.89126537"
                           y3="4.22061"
                           yFract="0.95406869"
                           z3="0.07434"
                           zFract="0.0044146"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14455"
                           xFract="0.12620752"
                           y3="1.3670"
                           yFract="0.3090101"
                           z3="2.25926"
                           zFract="0.13416374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.32022"
                           xFract="0.09183246"
                           y3="0.25786"
                           yFract="0.05828928"
                           z3="12.52867"
                           zFract="0.74400165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34718"
                           xFract="0.36662282"
                           y3="0.91035"
                           yFract="0.20578477"
                           z3="14.72711"
                           zFract="0.87455365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49359"
                           xFract="0.98370102"
                           y3="4.38437"
                           yFract="0.99108669"
                           z3="8.39908"
                           zFract="0.49877037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.09443"
                           xFract="0.21161885"
                           y3="1.70876"
                           yFract="0.38626495"
                           z3="10.44215"
                           zFract="0.62009589"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14475"
                           xFract="0.01933625"
                           y3="2.15384"
                           yFract="0.48687494"
                           z3="4.31182"
                           zFract="0.25605281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15004"
                           xFract="0.35346752"
                           y3="2.86746"
                           yFract="0.64818891"
                           z3="6.29392"
                           zFract="0.3737577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38666"
                           xFract="0.89679253"
                           y3="2.0686"
                           yFract="0.46760745"
                           z3="16.79775"
                           zFract="0.99751639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.34509"
                           xFract="0.14834104"
                           y3="3.64222"
                           yFract="0.82332296"
                           z3="2.2541"
                           zFract="0.13385731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.96923"
                           xFract="0.0914484"
                           y3="2.48785"
                           yFract="0.56237788"
                           z3="12.59107"
                           zFract="0.74770721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07295"
                           xFract="0.35547784"
                           y3="3.01877"
                           yFract="0.6823925"
                           z3="14.70883"
                           zFract="0.87346811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83613"
                           xFract="0.97890902"
                           y3="2.01663"
                           yFract="0.45585974"
                           z3="8.36628"
                           zFract="0.49682258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29216"
                           xFract="0.17913894"
                           y3="3.82303"
                           yFract="0.86419504"
                           z3="10.4843"
                           zFract="0.62259893"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15459"
                           xFract="0.51935909"
                           y3="4.32732"
                           yFract="0.97819003"
                           z3="4.28718"
                           zFract="0.25458959"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89885"
                           xFract="0.82272234"
                           y3="0.52612"
                           yFract="0.1189302"
                           z3="6.34425"
                           zFract="0.37674649"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.49079"
                           xFract="0.3803655"
                           y3="4.21539"
                           yFract="0.95288813"
                           z3="0.10172"
                           zFract="0.00604053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33646"
                           xFract="0.62090551"
                           y3="1.44666"
                           yFract="0.32701778"
                           z3="2.11629"
                           zFract="0.12567361"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88235"
                           xFract="0.59559547"
                           y3="0.27722"
                           yFract="0.06266617"
                           z3="12.49532"
                           zFract="0.74202119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.82113"
                           xFract="0.84972124"
                           y3="0.89961"
                           yFract="0.20335754"
                           z3="14.6823"
                           zFract="0.87189266"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03125"
                           xFract="0.47877023"
                           y3="4.29009"
                           yFract="0.96977416"
                           z3="8.41514"
                           zFract="0.49972408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49547"
                           xFract="0.6652987"
                           y3="1.56402"
                           yFract="0.35354702"
                           z3="10.40485"
                           zFract="0.61788087"/>
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                           id="a25"
                           x3="1.36699"
                           xFract="0.50038259"
                           y3="2.05949"
                           yFract="0.46554769"
                           z3="4.28579"
                           zFract="0.25450705"/>
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                           id="a26"
                           x3="2.70253"
                           xFract="0.85716081"
                           y3="2.9029"
                           yFract="0.65620068"
                           z3="6.32631"
                           zFract="0.37568114"/>
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                           id="a27"
                           x3="0.73842"
                           xFract="0.36926638"
                           y3="1.98814"
                           yFract="0.44941889"
                           z3="0.03223"
                           zFract="0.00191394"/>
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                           id="a28"
                           x3="1.10346"
                           xFract="0.63974523"
                           y3="3.74896"
                           yFract="0.84745206"
                           z3="2.11246"
                           zFract="0.12544617"/>
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                           id="a29"
                           x3="1.5662"
                           xFract="0.5861326"
                           y3="2.47313"
                           yFract="0.55905099"
                           z3="12.5755"
                           zFract="0.7467826"/>
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                           id="a30"
                           x3="2.62542"
                           xFract="0.86384759"
                           y3="3.09562"
                           yFract="0.69976499"
                           z3="14.7226"
                           zFract="0.87428583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2582"
                           xFract="0.47628684"
                           y3="2.03473"
                           yFract="0.45995067"
                           z3="8.39278"
                           zFract="0.49839625"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28712"
                           xFract="0.68435259"
                           y3="3.82552"
                           yFract="0.86475847"
                           z3="10.46493"
                           zFract="0.62144866"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.41316"
                           xFract="0.02072808"
                           y3="4.3631"
                           yFract="0.98627753"
                           z3="4.28725"
                           zFract="0.25459375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52548"
                           xFract="0.37167662"
                           y3="0.64624"
                           yFract="0.14608279"
                           z3="6.32225"
                           zFract="0.37544004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.11885"
                           xFract="0.89198032"
                           y3="4.22193"
                           yFract="0.95436707"
                           z3="0.07072"
                           zFract="0.00419963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.15234"
                           xFract="0.12412643"
                           y3="1.36208"
                           yFract="0.30789793"
                           z3="2.24722"
                           zFract="0.13344875"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.31106"
                           xFract="0.08985728"
                           y3="0.25625"
                           yFract="0.05792534"
                           z3="12.52684"
                           zFract="0.74389298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35447"
                           xFract="0.36769618"
                           y3="0.90722"
                           yFract="0.20507724"
                           z3="14.72628"
                           zFract="0.87450436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49796"
                           xFract="0.98410554"
                           y3="4.38038"
                           yFract="0.99018475"
                           z3="8.3993"
                           zFract="0.49878343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08751"
                           xFract="0.20989118"
                           y3="1.70546"
                           yFract="0.38551898"
                           z3="10.44098"
                           zFract="0.62002641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.14917"
                           xFract="0.01869363"
                           y3="2.15581"
                           yFract="0.48732025"
                           z3="4.3085"
                           zFract="0.25585566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15449"
                           xFract="0.35372721"
                           y3="2.86205"
                           yFract="0.64696598"
                           z3="6.30298"
                           zFract="0.37429572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3914"
                           xFract="0.89788548"
                           y3="2.07006"
                           yFract="0.46793748"
                           z3="16.79107"
                           zFract="0.99711971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.36185"
                           xFract="0.14410835"
                           y3="3.6338"
                           yFract="0.82141961"
                           z3="2.26044"
                           zFract="0.13423381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.97842"
                           xFract="0.08926504"
                           y3="2.48445"
                           yFract="0.56160931"
                           z3="12.57662"
                           zFract="0.74684911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08222"
                           xFract="0.35932817"
                           y3="3.03678"
                           yFract="0.68646365"
                           z3="14.71011"
                           zFract="0.87354413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83909"
                           xFract="0.98025819"
                           y3="2.02344"
                           yFract="0.45739914"
                           z3="8.36931"
                           zFract="0.49700251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28092"
                           xFract="0.18130091"
                           y3="3.82269"
                           yFract="0.86411818"
                           z3="10.48577"
                           zFract="0.62268622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14941"
                           xFract="0.51871688"
                           y3="4.33061"
                           yFract="0.97893374"
                           z3="4.28222"
                           zFract="0.25429505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90135"
                           xFract="0.82446633"
                           y3="0.53722"
                           yFract="0.12143936"
                           z3="6.34992"
                           zFract="0.3770832"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.4825"
                           xFract="0.38230939"
                           y3="4.21823"
                           yFract="0.95353011"
                           z3="0.09021"
                           zFract="0.00535702"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33527"
                           xFract="0.62097885"
                           y3="1.44937"
                           yFract="0.32763037"
                           z3="2.1215"
                           zFract="0.12598301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87714"
                           xFract="0.59592054"
                           y3="0.28912"
                           yFract="0.06535616"
                           z3="12.49841"
                           zFract="0.74220469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.83151"
                           xFract="0.85043993"
                           y3="0.88799"
                           yFract="0.20073084"
                           z3="14.68434"
                           zFract="0.8720138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02814"
                           xFract="0.47904338"
                           y3="4.28712"
                           yFract="0.96910279"
                           z3="8.40779"
                           zFract="0.4992876"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50857"
                           xFract="0.66808588"
                           y3="1.56599"
                           yFract="0.35399234"
                           z3="10.3980"
                           zFract="0.61747409"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36949"
                           xFract="0.50195027"
                           y3="2.06903"
                           yFract="0.4677042"
                           z3="4.2844"
                           zFract="0.2544245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69523"
                           xFract="0.85548194"
                           y3="2.90069"
                           yFract="0.65570111"
                           z3="6.32742"
                           zFract="0.37574706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.73732"
                           xFract="0.36968171"
                           y3="1.99372"
                           yFract="0.45068025"
                           z3="0.04465"
                           zFract="0.00265149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11116"
                           xFract="0.63963296"
                           y3="3.73463"
                           yFract="0.84421276"
                           z3="2.1138"
                           zFract="0.12552575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.55817"
                           xFract="0.58432213"
                           y3="2.47102"
                           yFract="0.55857402"
                           z3="12.57607"
                           zFract="0.74681645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.61971"
                           xFract="0.86415841"
                           y3="3.10826"
                           yFract="0.70262226"
                           z3="14.73717"
                           zFract="0.87515106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25949"
                           xFract="0.47699826"
                           y3="2.03879"
                           yFract="0.46086843"
                           z3="8.39078"
                           zFract="0.49827748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28729"
                           xFract="0.68318441"
                           y3="3.81489"
                           yFract="0.86235556"
                           z3="10.46126"
                           zFract="0.62123072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.41877"
                           xFract="0.01851428"
                           y3="4.35323"
                           yFract="0.98404642"
                           z3="4.29191"
                           zFract="0.25487048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5209"
                           xFract="0.37000128"
                           y3="0.63935"
                           yFract="0.1445253"
                           z3="6.3320"
                           zFract="0.37601904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.12173"
                           xFract="0.89272949"
                           y3="4.22357"
                           yFract="0.9547378"
                           z3="0.06645"
                           zFract="0.00394606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16013"
                           xFract="0.12210524"
                           y3="1.35769"
                           yFract="0.30690557"
                           z3="2.23482"
                           zFract="0.13271239"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.3015"
                           xFract="0.08781058"
                           y3="0.2547"
                           yFract="0.05757496"
                           z3="12.52563"
                           zFract="0.74382112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36167"
                           xFract="0.3687101"
                           y3="0.90372"
                           yFract="0.20428606"
                           z3="14.72529"
                           zFract="0.87444557"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50305"
                           xFract="0.98454251"
                           y3="4.37543"
                           yFract="0.98906581"
                           z3="8.39962"
                           zFract="0.49880244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07964"
                           xFract="0.20788823"
                           y3="1.70137"
                           yFract="0.38459444"
                           z3="10.44047"
                           zFract="0.61999613"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.15411"
                           xFract="0.01791869"
                           y3="2.15751"
                           yFract="0.48770454"
                           z3="4.30515"
                           zFract="0.25565672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15849"
                           xFract="0.35381064"
                           y3="2.85586"
                           yFract="0.64556673"
                           z3="6.31238"
                           zFract="0.37485392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39591"
                           xFract="0.89888366"
                           y3="2.07108"
                           yFract="0.46816805"
                           z3="16.78515"
                           zFract="0.99676815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3789"
                           xFract="0.13976125"
                           y3="3.62487"
                           yFract="0.81940098"
                           z3="2.26628"
                           zFract="0.13458061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.98792"
                           xFract="0.08700064"
                           y3="2.48087"
                           yFract="0.56080005"
                           z3="12.5624"
                           zFract="0.74600467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09133"
                           xFract="0.3631969"
                           y3="3.05523"
                           yFract="0.69063428"
                           z3="14.71148"
                           zFract="0.87362548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84172"
                           xFract="0.98165577"
                           y3="2.03125"
                           yFract="0.45916459"
                           z3="8.37227"
                           zFract="0.49717829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.26985"
                           xFract="0.1833923"
                           y3="3.82202"
                           yFract="0.86396673"
                           z3="10.48697"
                           zFract="0.62275748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14417"
                           xFract="0.51807762"
                           y3="4.33403"
                           yFract="0.97970682"
                           z3="4.27672"
                           zFract="0.25396844"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90478"
                           xFract="0.82650766"
                           y3="0.54934"
                           yFract="0.12417908"
                           z3="6.35524"
                           zFract="0.37739912"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.47368"
                           xFract="0.38441466"
                           y3="4.22158"
                           yFract="0.95428738"
                           z3="0.07826"
                           zFract="0.00464739"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33454"
                           xFract="0.62115919"
                           y3="1.45223"
                           yFract="0.32827688"
                           z3="2.12656"
                           zFract="0.12628349"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87141"
                           xFract="0.5960952"
                           y3="0.30059"
                           yFract="0.06794896"
                           z3="12.50206"
                           zFract="0.74242144"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.84248"
                           xFract="0.85125377"
                           y3="0.87619"
                           yFract="0.19806346"
                           z3="14.68632"
                           zFract="0.87213138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02505"
                           xFract="0.4792787"
                           y3="4.28385"
                           yFract="0.96836361"
                           z3="8.40058"
                           zFract="0.49885945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52255"
                           xFract="0.67107132"
                           y3="1.56819"
                           yFract="0.35448966"
                           z3="10.39183"
                           zFract="0.61710769"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37223"
                           xFract="0.50363613"
                           y3="2.0792"
                           yFract="0.47000313"
                           z3="4.28262"
                           zFract="0.2543188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68813"
                           xFract="0.85380945"
                           y3="2.89819"
                           yFract="0.65513598"
                           z3="6.32873"
                           zFract="0.37582485"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.73713"
                           xFract="0.3703125"
                           y3="1.99963"
                           yFract="0.45201621"
                           z3="0.05707"
                           zFract="0.00338904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11872"
                           xFract="0.63937575"
                           y3="3.71926"
                           yFract="0.84073838"
                           z3="2.11575"
                           zFract="0.12564155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.55012"
                           xFract="0.58249757"
                           y3="2.46882"
                           yFract="0.55807671"
                           z3="12.57678"
                           zFract="0.74685861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.61418"
                           xFract="0.86453498"
                           y3="3.12117"
                           yFract="0.70554056"
                           z3="14.75107"
                           zFract="0.87597649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26121"
                           xFract="0.47789219"
                           y3="2.04372"
                           yFract="0.46198286"
                           z3="8.38808"
                           zFract="0.49811715"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28796"
                           xFract="0.68216046"
                           y3="3.80467"
                           yFract="0.86004533"
                           z3="10.45766"
                           zFract="0.62101694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s19s20;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.42484"
                           xFract="0.01621382"
                           y3="4.34339"
                           yFract="0.98182208"
                           z3="4.29673"
                           zFract="0.25515671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51498"
                           xFract="0.3680896"
                           y3="0.63269"
                           yFract="0.14301981"
                           z3="6.34161"
                           zFract="0.37658972"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.12463"
                           xFract="0.89351987"
                           y3="4.22554"
                           yFract="0.95518311"
                           z3="0.06165"
                           zFract="0.00366102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16792"
                           xFract="0.12013944"
                           y3="1.35379"
                           yFract="0.30602398"
                           z3="2.2222"
                           zFract="0.13196297"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29158"
                           xFract="0.08569793"
                           y3="0.25319"
                           yFract="0.05723362"
                           z3="12.52503"
                           zFract="0.74378549"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36873"
                           xFract="0.36966722"
                           y3="0.89996"
                           yFract="0.20343612"
                           z3="14.72415"
                           zFract="0.87437788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50883"
                           xFract="0.98501962"
                           y3="4.36964"
                           yFract="0.98775698"
                           z3="8.40006"
                           zFract="0.49882857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07099"
                           xFract="0.20563992"
                           y3="1.69646"
                           yFract="0.38348453"
                           z3="10.44057"
                           zFract="0.62000207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.15944"
                           xFract="0.01703124"
                           y3="2.15889"
                           yFract="0.48801649"
                           z3="4.30181"
                           zFract="0.25545838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16199"
                           xFract="0.3537216"
                           y3="2.84901"
                           yFract="0.64401829"
                           z3="6.32197"
                           zFract="0.37542342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40019"
                           xFract="0.89978709"
                           y3="2.07166"
                           yFract="0.46829916"
                           z3="16.78002"
                           zFract="0.99646351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.39603"
                           xFract="0.13535327"
                           y3="3.61554"
                           yFract="0.81729193"
                           z3="2.27146"
                           zFract="0.13488822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.99766"
                           xFract="0.0846757"
                           y3="2.47717"
                           yFract="0.55996366"
                           z3="12.54857"
                           zFract="0.74518339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10018"
                           xFract="0.36703959"
                           y3="3.0739"
                           yFract="0.69485463"
                           z3="14.71283"
                           zFract="0.87370565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84403"
                           xFract="0.98309357"
                           y3="2.03997"
                           yFract="0.46113574"
                           z3="8.37512"
                           zFract="0.49734753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.25899"
                           xFract="0.18541432"
                           y3="3.8211"
                           yFract="0.86375877"
                           z3="10.48787"
                           zFract="0.62281093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13884"
                           xFract="0.51743317"
                           y3="4.33756"
                           yFract="0.98050478"
                           z3="4.27079"
                           zFract="0.25361629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90906"
                           xFract="0.82881825"
                           y3="0.56237"
                           yFract="0.12712451"
                           z3="6.36013"
                           zFract="0.37768951"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.46443"
                           xFract="0.3866629"
                           y3="4.22545"
                           yFract="0.9551622"
                           z3="0.06607"
                           zFract="0.0039235"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33425"
                           xFract="0.62142454"
                           y3="1.45508"
                           yFract="0.32892112"
                           z3="2.13142"
                           zFract="0.12657209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86516"
                           xFract="0.59610817"
                           y3="0.31153"
                           yFract="0.07042194"
                           z3="12.5062"
                           zFract="0.74266729"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.85402"
                           xFract="0.85218825"
                           y3="0.86447"
                           yFract="0.19541416"
                           z3="14.6882"
                           zFract="0.87224302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02194"
                           xFract="0.47949307"
                           y3="4.28036"
                           yFract="0.96757469"
                           z3="8.3936"
                           zFract="0.49844495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53724"
                           xFract="0.6742195"
                           y3="1.5706"
                           yFract="0.35503444"
                           z3="10.38637"
                           zFract="0.61678346"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37507"
                           xFract="0.50539695"
                           y3="2.08986"
                           yFract="0.47241282"
                           z3="4.28053"
                           zFract="0.25419469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68127"
                           xFract="0.85215229"
                           y3="2.89541"
                           yFract="0.65450756"
                           z3="6.33025"
                           zFract="0.37591512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.7379"
                           xFract="0.37116512"
                           y3="2.00584"
                           yFract="0.45341998"
                           z3="0.06935"
                           zFract="0.00411828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12597"
                           xFract="0.63895274"
                           y3="3.70296"
                           yFract="0.83705377"
                           z3="2.11827"
                           zFract="0.1257912"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.54204"
                           xFract="0.58066148"
                           y3="2.46657"
                           yFract="0.5575681"
                           z3="12.57763"
                           zFract="0.74690909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.60893"
                           xFract="0.86497654"
                           y3="3.13417"
                           yFract="0.70847921"
                           z3="14.76415"
                           zFract="0.87675323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26337"
                           xFract="0.47895815"
                           y3="2.04941"
                           yFract="0.46326908"
                           z3="8.3848"
                           zFract="0.49792237"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28912"
                           xFract="0.68128103"
                           y3="3.79488"
                           yFract="0.85783231"
                           z3="10.45418"
                           zFract="0.62081028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s4s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s19s20s27;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.43136"
                           xFract="0.013849"
                           y3="4.33376"
                           yFract="0.97964522"
                           z3="4.3017"
                           zFract="0.25545185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50781"
                           xFract="0.36595922"
                           y3="0.62626"
                           yFract="0.14156631"
                           z3="6.35093"
                           zFract="0.37714318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.12755"
                           xFract="0.89435485"
                           y3="4.22787"
                           yFract="0.95570981"
                           z3="0.05648"
                           zFract="0.003354"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17573"
                           xFract="0.11822058"
                           y3="1.35034"
                           yFract="0.3052441"
                           z3="2.20951"
                           zFract="0.13120938"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.28135"
                           xFract="0.08352571"
                           y3="0.25169"
                           yFract="0.05689455"
                           z3="12.52501"
                           zFract="0.7437843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37564"
                           xFract="0.37058481"
                           y3="0.89611"
                           yFract="0.20256583"
                           z3="14.72286"
                           zFract="0.87430127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51526"
                           xFract="0.9855392"
                           y3="4.3631"
                           yFract="0.98627862"
                           z3="8.40065"
                           zFract="0.4988636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06176"
                           xFract="0.20317859"
                           y3="1.69067"
                           yFract="0.3821757"
                           z3="10.44121"
                           zFract="0.62004007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.16506"
                           xFract="0.0160452"
                           y3="2.1599"
                           yFract="0.48824479"
                           z3="4.29851"
                           zFract="0.25526241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16497"
                           xFract="0.35346859"
                           y3="2.84161"
                           yFract="0.64234553"
                           z3="6.33157"
                           zFract="0.3759935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40422"
                           xFract="0.90059184"
                           y3="2.0718"
                           yFract="0.46833081"
                           z3="16.7757"
                           zFract="0.99620698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41306"
                           xFract="0.13093436"
                           y3="3.60594"
                           yFract="0.81512185"
                           z3="2.27583"
                           zFract="0.13514773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.00759"
                           xFract="0.08230904"
                           y3="2.47343"
                           yFract="0.55911824"
                           z3="12.5353"
                           zFract="0.74439536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10868"
                           xFract="0.37081264"
                           y3="3.09256"
                           yFract="0.69907272"
                           z3="14.71408"
                           zFract="0.87377988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84605"
                           xFract="0.98456727"
                           y3="2.04951"
                           yFract="0.46329226"
                           z3="8.37782"
                           zFract="0.49750787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.2484"
                           xFract="0.18736653"
                           y3="3.82003"
                           yFract="0.8635169"
                           z3="10.48848"
                           zFract="0.62284715"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13344"
                           xFract="0.51678632"
                           y3="4.34119"
                           yFract="0.98132534"
                           z3="4.26454"
                           zFract="0.25324514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91408"
                           xFract="0.83136526"
                           y3="0.57621"
                           yFract="0.13025304"
                           z3="6.36456"
                           zFract="0.37795258"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.45481"
                           xFract="0.38904007"
                           y3="4.22982"
                           yFract="0.95615004"
                           z3="0.05383"
                           zFract="0.00319664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3344"
                           xFract="0.62175455"
                           y3="1.45774"
                           yFract="0.32952241"
                           z3="2.13603"
                           zFract="0.12684585"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85839"
                           xFract="0.59594926"
                           y3="0.32185"
                           yFract="0.07275477"
                           z3="12.51074"
                           zFract="0.74293689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.86608"
                           xFract="0.85325955"
                           y3="0.85306"
                           yFract="0.19283493"
                           z3="14.68998"
                           zFract="0.87234873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01878"
                           xFract="0.47970027"
                           y3="4.27672"
                           yFract="0.96675187"
                           z3="8.38693"
                           zFract="0.49804885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55248"
                           xFract="0.67749343"
                           y3="1.57317"
                           yFract="0.35561539"
                           z3="10.38164"
                           zFract="0.61650257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37791"
                           xFract="0.50719619"
                           y3="2.10086"
                           yFract="0.47489937"
                           z3="4.27818"
                           zFract="0.25405514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67468"
                           xFract="0.85051522"
                           y3="2.89234"
                           yFract="0.65381359"
                           z3="6.33198"
                           zFract="0.37601785"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.73966"
                           xFract="0.37224094"
                           y3="2.01231"
                           yFract="0.45488252"
                           z3="0.08134"
                           zFract="0.00483029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.13277"
                           xFract="0.63835008"
                           y3="3.68585"
                           yFract="0.83318606"
                           z3="2.12131"
                           zFract="0.12597172"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.53392"
                           xFract="0.5788153"
                           y3="2.4643"
                           yFract="0.55705496"
                           z3="12.57865"
                           zFract="0.74696966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.60408"
                           xFract="0.86548624"
                           y3="3.14708"
                           yFract="0.71139751"
                           z3="14.7763"
                           zFract="0.87747475"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26597"
                           xFract="0.48018485"
                           y3="2.05576"
                           yFract="0.4647045"
                           z3="8.38108"
                           zFract="0.49770146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29079"
                           xFract="0.68055456"
                           y3="3.78556"
                           yFract="0.85572552"
                           z3="10.45087"
                           zFract="0.62061372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s19s20s25s27;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.4383"
                           xFract="0.01144378"
                           y3="4.3245"
                           yFract="0.977552"
                           z3="4.30679"
                           zFract="0.25575411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49947"
                           xFract="0.36362578"
                           y3="0.62006"
                           yFract="0.1401648"
                           z3="6.35984"
                           zFract="0.37767229"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.1305"
                           xFract="0.89523865"
                           y3="4.23058"
                           yFract="0.95632241"
                           z3="0.05109"
                           zFract="0.00303392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18355"
                           xFract="0.11634384"
                           y3="1.34728"
                           yFract="0.30455239"
                           z3="2.1969"
                           zFract="0.13046055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27084"
                           xFract="0.08129643"
                           y3="0.25017"
                           yFract="0.05655095"
                           z3="12.52555"
                           zFract="0.74381637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38235"
                           xFract="0.3714689"
                           y3="0.89231"
                           yFract="0.20170684"
                           z3="14.72145"
                           zFract="0.87421754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52227"
                           xFract="0.98610338"
                           y3="4.35595"
                           yFract="0.98466236"
                           z3="8.40139"
                           zFract="0.49890755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05216"
                           xFract="0.20054424"
                           y3="1.68399"
                           yFract="0.38066568"
                           z3="10.44232"
                           zFract="0.62010599"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.17086"
                           xFract="0.01497871"
                           y3="2.16051"
                           yFract="0.48838268"
                           z3="4.2953"
                           zFract="0.25507179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16739"
                           xFract="0.35305962"
                           y3="2.8338"
                           yFract="0.64058008"
                           z3="6.34101"
                           zFract="0.37655409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40801"
                           xFract="0.90130215"
                           y3="2.07152"
                           yFract="0.46826752"
                           z3="16.77222"
                           zFract="0.99600032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42978"
                           xFract="0.12655917"
                           y3="3.59619"
                           yFract="0.81291786"
                           z3="2.27926"
                           zFract="0.13535141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.01767"
                           xFract="0.07991641"
                           y3="2.46972"
                           yFract="0.55827959"
                           z3="12.52273"
                           zFract="0.74364891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11673"
                           xFract="0.37446934"
                           y3="3.11097"
                           yFract="0.7032343"
                           z3="14.71517"
                           zFract="0.87384461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84781"
                           xFract="0.98607146"
                           y3="2.05977"
                           yFract="0.46561153"
                           z3="8.38032"
                           zFract="0.49765633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.23811"
                           xFract="0.18925549"
                           y3="3.81892"
                           yFract="0.86326599"
                           z3="10.48878"
                           zFract="0.62286497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12795"
                           xFract="0.51613428"
                           y3="4.34493"
                           yFract="0.98217076"
                           z3="4.25807"
                           zFract="0.25286093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91971"
                           xFract="0.83410515"
                           y3="0.5907"
                           yFract="0.13352851"
                           z3="6.36847"
                           zFract="0.37818477"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.44492"
                           xFract="0.39152549"
                           y3="4.23468"
                           yFract="0.95724864"
                           z3="0.0417"
                           zFract="0.00247631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33496"
                           xFract="0.62212414"
                           y3="1.46004"
                           yFract="0.33004233"
                           z3="2.14033"
                           zFract="0.1271012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85111"
                           xFract="0.595608"
                           y3="0.33144"
                           yFract="0.07492259"
                           z3="12.51561"
                           zFract="0.74322609"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.87862"
                           xFract="0.85448812"
                           y3="0.84221"
                           yFract="0.19038229"
                           z3="14.69163"
                           zFract="0.87244671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01554"
                           xFract="0.47991749"
                           y3="4.27303"
                           yFract="0.96591775"
                           z3="8.38066"
                           zFract="0.49767652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56809"
                           xFract="0.68085336"
                           y3="1.57586"
                           yFract="0.35622347"
                           z3="10.37767"
                           zFract="0.61626682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38062"
                           xFract="0.50899147"
                           y3="2.11205"
                           yFract="0.47742887"
                           z3="4.27565"
                           zFract="0.2539049"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6684"
                           xFract="0.84890831"
                           y3="2.8890"
                           yFract="0.65305858"
                           z3="6.33392"
                           zFract="0.37613305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.74245"
                           xFract="0.37354439"
                           y3="2.01901"
                           yFract="0.45639705"
                           z3="0.0929"
                           zFract="0.00551677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1390"
                           xFract="0.63756124"
                           y3="3.66808"
                           yFract="0.82916915"
                           z3="2.1248"
                           zFract="0.12617897"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.52573"
                           xFract="0.57695881"
                           y3="2.46206"
                           yFract="0.55654861"
                           z3="12.57983"
                           zFract="0.74703973"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59971"
                           xFract="0.86605599"
                           y3="3.15969"
                           yFract="0.714248"
                           z3="14.78737"
                           zFract="0.87813213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26901"
                           xFract="0.48155985"
                           y3="2.06266"
                           yFract="0.46626425"
                           z3="8.37708"
                           zFract="0.49746392"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29295"
                           xFract="0.67997827"
                           y3="3.77672"
                           yFract="0.85372724"
                           z3="10.44779"
                           zFract="0.62043082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s19s20s25s27;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.44561"
                           xFract="0.00902942"
                           y3="4.3158"
                           yFract="0.97558536"
                           z3="4.31197"
                           zFract="0.25606172"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49009"
                           xFract="0.36111588"
                           y3="0.6141"
                           yFract="0.13881754"
                           z3="6.36818"
                           zFract="0.37816755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.1335"
                           xFract="0.89617745"
                           y3="4.23369"
                           yFract="0.95702542"
                           z3="0.04565"
                           zFract="0.00271088"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.19138"
                           xFract="0.11450244"
                           y3="1.34455"
                           yFract="0.30393527"
                           z3="2.18451"
                           zFract="0.12972479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26012"
                           xFract="0.07902264"
                           y3="0.24862"
                           yFract="0.05620057"
                           z3="12.52662"
                           zFract="0.74387991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38886"
                           xFract="0.3723353"
                           y3="0.8887"
                           yFract="0.2008908"
                           z3="14.7199"
                           zFract="0.87412549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52982"
                           xFract="0.98671903"
                           y3="4.34832"
                           yFract="0.9829376"
                           z3="8.4023"
                           zFract="0.49896159"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04238"
                           xFract="0.19777293"
                           y3="1.67641"
                           yFract="0.37895222"
                           z3="10.44381"
                           zFract="0.62019447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.17674"
                           xFract="0.01384683"
                           y3="2.16068"
                           yFract="0.48842111"
                           z3="4.2922"
                           zFract="0.2548877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16921"
                           xFract="0.35250154"
                           y3="2.82571"
                           yFract="0.63875133"
                           z3="6.35011"
                           zFract="0.37709448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41158"
                           xFract="0.9019253"
                           y3="2.07085"
                           yFract="0.46811607"
                           z3="16.76958"
                           zFract="0.99584355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44603"
                           xFract="0.12227035"
                           y3="3.58639"
                           yFract="0.81070257"
                           z3="2.28167"
                           zFract="0.13549453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.02785"
                           xFract="0.07751437"
                           y3="2.4661"
                           yFract="0.55746129"
                           z3="12.5110"
                           zFract="0.74295233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.12425"
                           xFract="0.37796916"
                           y3="3.12891"
                           yFract="0.70728964"
                           z3="14.71601"
                           zFract="0.87389449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84936"
                           xFract="0.98760121"
                           y3="2.07062"
                           yFract="0.46806417"
                           z3="8.38259"
                           zFract="0.49779113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.22816"
                           xFract="0.19108355"
                           y3="3.81786"
                           yFract="0.86302638"
                           z3="10.48878"
                           zFract="0.62286497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12235"
                           xFract="0.51547089"
                           y3="4.34876"
                           yFract="0.98303653"
                           z3="4.25151"
                           zFract="0.25247137"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92584"
                           xFract="0.83700283"
                           y3="0.60572"
                           yFract="0.13692378"
                           z3="6.37183"
                           zFract="0.3783843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.43485"
                           xFract="0.39409926"
                           y3="4.24001"
                           yFract="0.95845349"
                           z3="0.02987"
                           zFract="0.0017738"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33591"
                           xFract="0.6225113"
                           y3="1.46182"
                           yFract="0.33044469"
                           z3="2.14428"
                           zFract="0.12733577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84331"
                           xFract="0.59507114"
                           y3="0.3402"
                           yFract="0.07690278"
                           z3="12.52075"
                           zFract="0.74353133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89159"
                           xFract="0.85589016"
                           y3="0.83215"
                           yFract="0.18810823"
                           z3="14.69312"
                           zFract="0.87253519"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01214"
                           xFract="0.48017168"
                           y3="4.26939"
                           yFract="0.96509493"
                           z3="8.37487"
                           zFract="0.49733268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5839"
                           xFract="0.68426148"
                           y3="1.57863"
                           yFract="0.35684963"
                           z3="10.37447"
                           zFract="0.61607679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38309"
                           xFract="0.51074654"
                           y3="2.1233"
                           yFract="0.47997193"
                           z3="4.27299"
                           zFract="0.25374693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.66244"
                           xFract="0.84733466"
                           y3="2.8854"
                           yFract="0.6522448"
                           z3="6.33606"
                           zFract="0.37626014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.74629"
                           xFract="0.375076"
                           y3="2.02591"
                           yFract="0.4579568"
                           z3="0.1039"
                           zFract="0.00616999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14454"
                           xFract="0.63657967"
                           y3="3.6498"
                           yFract="0.82503696"
                           z3="2.1287"
                           zFract="0.12641057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.51747"
                           xFract="0.57509314"
                           y3="2.45986"
                           yFract="0.5560513"
                           z3="12.5812"
                           zFract="0.74712109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59596"
                           xFract="0.86669174"
                           y3="3.17181"
                           yFract="0.71698772"
                           z3="14.79725"
                           zFract="0.87871884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27249"
                           xFract="0.48306845"
                           y3="2.06998"
                           yFract="0.46791893"
                           z3="8.37295"
                           zFract="0.49721867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29558"
                           xFract="0.67954938"
                           y3="3.76837"
                           yFract="0.85183973"
                           z3="10.44498"
                           zFract="0.62026395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.45326"
                           xFract="0.00662649"
                           y3="4.30779"
                           yFract="0.9737747"
                           z3="4.31722"
                           zFract="0.25637349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47979"
                           xFract="0.35844961"
                           y3="0.60835"
                           yFract="0.13751775"
                           z3="6.37586"
                           zFract="0.37862362"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.13655"
                           xFract="0.89717239"
                           y3="4.23721"
                           yFract="0.95782112"
                           z3="0.04032"
                           zFract="0.00239436"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.19925"
                           xFract="0.11268373"
                           y3="1.34209"
                           yFract="0.30337919"
                           z3="2.17248"
                           zFract="0.1290104"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24921"
                           xFract="0.07670488"
                           y3="0.24701"
                           yFract="0.05583663"
                           z3="12.52821"
                           zFract="0.74397433"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39514"
                           xFract="0.37319399"
                           y3="0.88542"
                           yFract="0.20014936"
                           z3="14.71823"
                           zFract="0.87402632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53782"
                           xFract="0.98738207"
                           y3="4.34033"
                           yFract="0.98113147"
                           z3="8.40338"
                           zFract="0.49902572"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03263"
                           xFract="0.19490577"
                           y3="1.66793"
                           yFract="0.37703532"
                           z3="10.44561"
                           zFract="0.62030136"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.1826"
                           xFract="0.01266913"
                           y3="2.16041"
                           yFract="0.48836008"
                           z3="4.28923"
                           zFract="0.25471133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17043"
                           xFract="0.35180791"
                           y3="2.81746"
                           yFract="0.63688642"
                           z3="6.35871"
                           zFract="0.37760518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41493"
                           xFract="0.9024647"
                           y3="2.06982"
                           yFract="0.46788324"
                           z3="16.76777"
                           zFract="0.99573606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46166"
                           xFract="0.11811194"
                           y3="3.57667"
                           yFract="0.80850536"
                           z3="2.28297"
                           zFract="0.13557173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.03808"
                           xFract="0.07512063"
                           y3="2.46264"
                           yFract="0.55667915"
                           z3="12.50022"
                           zFract="0.74231218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13116"
                           xFract="0.38127158"
                           y3="3.14616"
                           yFract="0.711189"
                           z3="14.71654"
                           zFract="0.87392596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85073"
                           xFract="0.98914999"
                           y3="2.08195"
                           yFract="0.47062532"
                           z3="8.3846"
                           zFract="0.49791049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.21859"
                           xFract="0.19285303"
                           y3="3.81694"
                           yFract="0.86281841"
                           z3="10.48848"
                           zFract="0.62284715"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11662"
                           xFract="0.51478995"
                           y3="4.35266"
                           yFract="0.98391813"
                           z3="4.24493"
                           zFract="0.25208062"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93233"
                           xFract="0.84001393"
                           y3="0.62112"
                           yFract="0.14040494"
                           z3="6.37464"
                           zFract="0.37855117"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.42467"
                           xFract="0.39674544"
                           y3="4.24579"
                           yFract="0.95976006"
                           z3="0.01846"
                           zFract="0.00109623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33722"
                           xFract="0.62288982"
                           y3="1.4629"
                           yFract="0.33068883"
                           z3="2.14784"
                           zFract="0.12754718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83499"
                           xFract="0.59432849"
                           y3="0.34804"
                           yFract="0.07867501"
                           z3="12.52609"
                           zFract="0.74384844"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.90491"
                           xFract="0.85747939"
                           y3="0.82314"
                           yFract="0.18607153"
                           z3="14.69442"
                           zFract="0.87261239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00857"
                           xFract="0.4804761"
                           y3="4.2659"
                           yFract="0.96430602"
                           z3="8.36963"
                           zFract="0.49702151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59973"
                           xFract="0.6876769"
                           y3="1.58143"
                           yFract="0.35748257"
                           z3="10.37205"
                           zFract="0.61593308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3852"
                           xFract="0.51242322"
                           y3="2.13448"
                           yFract="0.48249917"
                           z3="4.27026"
                           zFract="0.25358482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65684"
                           xFract="0.84580323"
                           y3="2.88155"
                           yFract="0.65137451"
                           z3="6.33836"
                           zFract="0.37639672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.7512"
                           xFract="0.3768363"
                           y3="2.03298"
                           yFract="0.45955497"
                           z3="0.1142"
                           zFract="0.00678164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14929"
                           xFract="0.63540164"
                           y3="3.63115"
                           yFract="0.82082113"
                           z3="2.13292"
                           zFract="0.12666117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.50911"
                           xFract="0.57321694"
                           y3="2.45774"
                           yFract="0.55557207"
                           z3="12.58274"
                           zFract="0.74721254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59292"
                           xFract="0.86738849"
                           y3="3.18324"
                           yFract="0.71957147"
                           z3="14.80583"
                           zFract="0.87922836"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27639"
                           xFract="0.48469319"
                           y3="2.0776"
                           yFract="0.46964143"
                           z3="8.36886"
                           zFract="0.49697579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29868"
                           xFract="0.679269"
                           y3="3.76052"
                           yFract="0.85006524"
                           z3="10.44249"
                           zFract="0.62011608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.46119"
                           xFract="0.00426255"
                           y3="4.30061"
                           yFract="0.97215166"
                           z3="4.32248"
                           zFract="0.25668584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46869"
                           xFract="0.35564933"
                           y3="0.6028"
                           yFract="0.13626317"
                           z3="6.38278"
                           zFract="0.37903455"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.13967"
                           xFract="0.89823075"
                           y3="4.24117"
                           yFract="0.95871628"
                           z3="0.03529"
                           zFract="0.00209566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.20716"
                           xFract="0.11087866"
                           y3="1.33982"
                           yFract="0.30286605"
                           z3="2.16091"
                           zFract="0.12832333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23816"
                           xFract="0.07434953"
                           y3="0.24531"
                           yFract="0.05545234"
                           z3="12.53027"
                           zFract="0.74409666"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40118"
                           xFract="0.37405767"
                           y3="0.8826"
                           yFract="0.1995119"
                           z3="14.71643"
                           zFract="0.87391943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54622"
                           xFract="0.98810082"
                           y3="4.33214"
                           yFract="0.97928012"
                           z3="8.40463"
                           zFract="0.49909995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02311"
                           xFract="0.19198079"
                           y3="1.65854"
                           yFract="0.37491271"
                           z3="10.44764"
                           zFract="0.62042191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.18835"
                           xFract="0.01145871"
                           y3="2.15966"
                           yFract="0.48819054"
                           z3="4.28644"
                           zFract="0.25454565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17101"
                           xFract="0.350989"
                           y3="2.80921"
                           yFract="0.63502151"
                           z3="6.36666"
                           zFract="0.37807728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.4181"
                           xFract="0.90293382"
                           y3="2.06848"
                           yFract="0.46758033"
                           z3="16.76678"
                           zFract="0.99567727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47651"
                           xFract="0.11412657"
                           y3="3.56713"
                           yFract="0.80634884"
                           z3="2.28311"
                           zFract="0.13558004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.04833"
                           xFract="0.07274671"
                           y3="2.45939"
                           yFract="0.55594449"
                           z3="12.49051"
                           zFract="0.74173556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13741"
                           xFract="0.3843442"
                           y3="3.16252"
                           yFract="0.71488717"
                           z3="14.71672"
                           zFract="0.87393665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85197"
                           xFract="0.99071513"
                           y3="2.09365"
                           yFract="0.4732701"
                           z3="8.38633"
                           zFract="0.49801322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.20942"
                           xFract="0.19457247"
                           y3="3.81627"
                           yFract="0.86266696"
                           z3="10.4879"
                           zFract="0.62281271"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11073"
                           xFract="0.51408561"
                           y3="4.35663"
                           yFract="0.98481554"
                           z3="4.23842"
                           zFract="0.25169403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93906"
                           xFract="0.84309801"
                           y3="0.63675"
                           yFract="0.14393811"
                           z3="6.3769"
                           zFract="0.37868538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.41446"
                           xFract="0.39944608"
                           y3="4.2520"
                           yFract="0.96116383"
                           z3="0.00763"
                           zFract="0.0004531"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33886"
                           xFract="0.62323574"
                           y3="1.46312"
                           yFract="0.33073856"
                           z3="2.15097"
                           zFract="0.12773305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82616"
                           xFract="0.59337411"
                           y3="0.35489"
                           yFract="0.08022345"
                           z3="12.53159"
                           zFract="0.74417505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91854"
                           xFract="0.85927285"
                           y3="0.8154"
                           yFract="0.18432191"
                           z3="14.69552"
                           zFract="0.87267771"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00475"
                           xFract="0.48085772"
                           y3="4.26266"
                           yFract="0.96357361"
                           z3="8.36498"
                           zFract="0.49674538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61541"
                           xFract="0.6910607"
                           y3="1.58421"
                           yFract="0.358111"
                           z3="10.37042"
                           zFract="0.61583628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38687"
                           xFract="0.51399004"
                           y3="2.14545"
                           yFract="0.48497894"
                           z3="4.26753"
                           zFract="0.2534227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65159"
                           xFract="0.84431433"
                           y3="2.87747"
                           yFract="0.65045222"
                           z3="6.34083"
                           zFract="0.3765434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.75717"
                           xFract="0.37882218"
                           y3="2.04021"
                           yFract="0.46118931"
                           z3="0.12369"
                           zFract="0.0073452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15314"
                           xFract="0.63402481"
                           y3="3.6123"
                           yFract="0.8165601"
                           z3="2.1374"
                           zFract="0.12692721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.50062"
                           xFract="0.57132771"
                           y3="2.45573"
                           yFract="0.55511771"
                           z3="12.58446"
                           zFract="0.74731468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.5907"
                           xFract="0.86814518"
                           y3="3.19378"
                           yFract="0.72195403"
                           z3="14.81303"
                           zFract="0.87965592"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28072"
                           xFract="0.48642132"
                           y3="2.08539"
                           yFract="0.47140236"
                           z3="8.36499"
                           zFract="0.49674597"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30221"
                           xFract="0.67912705"
                           y3="3.75315"
                           yFract="0.84839925"
                           z3="10.44034"
                           zFract="0.61998841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s3s12;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s19s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.46934"
                           xFract="0.00196405"
                           y3="4.29439"
                           yFract="0.97074563"
                           z3="4.32773"
                           zFract="0.25699761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45691"
                           xFract="0.35273854"
                           y3="0.59745"
                           yFract="0.1350538"
                           z3="6.38885"
                           zFract="0.37939501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.14289"
                           xFract="0.89935842"
                           y3="4.24557"
                           yFract="0.9597109"
                           z3="0.0307"
                           zFract="0.00182309"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.21512"
                           xFract="0.10907737"
                           y3="1.33767"
                           yFract="0.30238004"
                           z3="2.1499"
                           zFract="0.12766951"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22702"
                           xFract="0.07196527"
                           y3="0.24351"
                           yFract="0.05504545"
                           z3="12.53277"
                           zFract="0.74424512"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40698"
                           xFract="0.3749388"
                           y3="0.88035"
                           yFract="0.19900329"
                           z3="14.7145"
                           zFract="0.87380482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55494"
                           xFract="0.9888743"
                           y3="4.32388"
                           yFract="0.97741295"
                           z3="8.40604"
                           zFract="0.49918368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01399"
                           xFract="0.18903464"
                           y3="1.64827"
                           yFract="0.37259117"
                           z3="10.44981"
                           zFract="0.62055077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.19391"
                           xFract="0.01023124"
                           y3="2.15843"
                           yFract="0.4879125"
                           z3="4.28382"
                           zFract="0.25439006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17095"
                           xFract="0.35005723"
                           y3="2.80107"
                           yFract="0.63318147"
                           z3="6.37383"
                           zFract="0.37850307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.42111"
                           xFract="0.90334223"
                           y3="2.06688"
                           yFract="0.46721865"
                           z3="16.76659"
                           zFract="0.99566599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49048"
                           xFract="0.11034739"
                           y3="3.55789"
                           yFract="0.80426014"
                           z3="2.28206"
                           zFract="0.13551769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.05858"
                           xFract="0.07040218"
                           y3="2.4564"
                           yFract="0.5552686"
                           z3="12.48195"
                           zFract="0.74122723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14294"
                           xFract="0.38715607"
                           y3="3.17782"
                           yFract="0.71834574"
                           z3="14.71649"
                           zFract="0.873923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85312"
                           xFract="0.99229204"
                           y3="2.10561"
                           yFract="0.47597366"
                           z3="8.38775"
                           zFract="0.49809755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.20065"
                           xFract="0.19624751"
                           y3="3.8159"
                           yFract="0.86258332"
                           z3="10.48705"
                           zFract="0.62276223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10467"
                           xFract="0.51335477"
                           y3="4.36066"
                           yFract="0.98572652"
                           z3="4.23205"
                           zFract="0.25131576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94591"
                           xFract="0.84621462"
                           y3="0.65246"
                           yFract="0.14748935"
                           z3="6.37861"
                           zFract="0.37878692"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.40429"
                           xFract="0.4021841"
                           y3="4.25861"
                           yFract="0.96265802"
                           z3="16.83706"
                           zFract="0.99985077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34078"
                           xFract="0.62352232"
                           y3="1.46233"
                           yFract="0.33055998"
                           z3="2.15365"
                           zFract="0.1278922"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8168"
                           xFract="0.59219391"
                           y3="0.36066"
                           yFract="0.08152776"
                           z3="12.53719"
                           zFract="0.7445076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9324"
                           xFract="0.86128087"
                           y3="0.80916"
                           yFract="0.18291136"
                           z3="14.69639"
                           zFract="0.87272938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00063"
                           xFract="0.48133763"
                           y3="4.25977"
                           yFract="0.96292033"
                           z3="8.36097"
                           zFract="0.49650725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63078"
                           xFract="0.69437591"
                           y3="1.58692"
                           yFract="0.35872359"
                           z3="10.36959"
                           zFract="0.615787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38798"
                           xFract="0.51541105"
                           y3="2.1561"
                           yFract="0.48738637"
                           z3="4.26486"
                           zFract="0.25326414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6467"
                           xFract="0.84287103"
                           y3="2.87317"
                           yFract="0.64948021"
                           z3="6.34342"
                           zFract="0.3766972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.76422"
                           xFract="0.38103306"
                           y3="2.04756"
                           yFract="0.46285078"
                           z3="0.13227"
                           zFract="0.00785471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15602"
                           xFract="0.63245357"
                           y3="3.59341"
                           yFract="0.81229001"
                           z3="2.14208"
                           zFract="0.12720513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.49199"
                           xFract="0.56942464"
                           y3="2.45384"
                           yFract="0.55469047"
                           z3="12.58635"
                           zFract="0.74742691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.58941"
                           xFract="0.86896073"
                           y3="3.20323"
                           yFract="0.7240902"
                           z3="14.81877"
                           zFract="0.87999678"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28545"
                           xFract="0.4882334"
                           y3="2.09323"
                           yFract="0.47317459"
                           z3="8.36148"
                           zFract="0.49653753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30616"
                           xFract="0.67911819"
                           y3="3.74623"
                           yFract="0.84683498"
                           z3="10.43858"
                           zFract="0.61988389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2s9;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s14;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s2s9s10s17s20;s2s7s10s15s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.63049"
                           xFract="0.99974462"
                           y3="4.2892"
                           yFract="0.96957356"
                           z3="4.33292"
                           zFract="0.25730581"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44459"
                           xFract="0.34974124"
                           y3="0.59227"
                           yFract="0.13388286"
                           z3="6.39401"
                           zFract="0.37970144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.14624"
                           xFract="0.90056354"
                           y3="4.25043"
                           yFract="0.9608095"
                           z3="0.0267"
                           zFract="0.00158555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.22314"
                           xFract="0.10726773"
                           y3="1.33555"
                           yFract="0.30190082"
                           z3="2.13953"
                           zFract="0.1270537"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21581"
                           xFract="0.06955148"
                           y3="0.24157"
                           yFract="0.05460691"
                           z3="12.53569"
                           zFract="0.74441852"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41253"
                           xFract="0.37584898"
                           y3="0.87879"
                           yFract="0.19865065"
                           z3="14.71245"
                           zFract="0.87368308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.56391"
                           xFract="0.98970238"
                           y3="4.31567"
                           yFract="0.97555708"
                           z3="8.40763"
                           zFract="0.4992781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.00544"
                           xFract="0.18610401"
                           y3="1.63715"
                           yFract="0.3700775"
                           z3="10.45207"
                           zFract="0.62068498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.19922"
                           xFract="0.00899958"
                           y3="2.15673"
                           yFract="0.48752821"
                           z3="4.28139"
                           zFract="0.25424576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17024"
                           xFract="0.34902873"
                           y3="2.7932"
                           yFract="0.63140245"
                           z3="6.38008"
                           zFract="0.37887422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.42399"
                           xFract="0.90370259"
                           y3="2.06508"
                           yFract="0.46681176"
                           z3="16.76716"
                           zFract="0.99569984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50346"
                           xFract="0.10680496"
                           y3="3.54903"
                           yFract="0.80225734"
                           z3="2.27981"
                           zFract="0.13538407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.0688"
                           xFract="0.06809855"
                           y3="2.45372"
                           yFract="0.55466278"
                           z3="12.47461"
                           zFract="0.74079135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14772"
                           xFract="0.38968322"
                           y3="3.1919"
                           yFract="0.72152852"
                           z3="14.71581"
                           zFract="0.87388261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85425"
                           xFract="0.99388086"
                           y3="2.11771"
                           yFract="0.47870886"
                           z3="8.38887"
                           zFract="0.49816406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.19228"
                           xFract="0.19788719"
                           y3="3.81591"
                           yFract="0.86258559"
                           z3="10.48597"
                           zFract="0.6226981"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0984"
                           xFract="0.51258733"
                           y3="4.36473"
                           yFract="0.98664654"
                           z3="4.2259"
                           zFract="0.25095055"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95276"
                           xFract="0.84932558"
                           y3="0.66812"
                           yFract="0.15102929"
                           z3="6.37979"
                           zFract="0.378857"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.39421"
                           xFract="0.40494746"
                           y3="4.2656"
                           yFract="0.96423812"
                           z3="16.8277"
                           zFract="0.99929494"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34296"
                           xFract="0.62372756"
                           y3="1.46037"
                           yFract="0.33011692"
                           z3="2.15585"
                           zFract="0.12802284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80692"
                           xFract="0.59078645"
                           y3="0.36532"
                           yFract="0.08258115"
                           z3="12.54285"
                           zFract="0.74484371"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.94645"
                           xFract="0.8635171"
                           y3="0.80461"
                           yFract="0.18188283"
                           z3="14.69699"
                           zFract="0.87276501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00385"
                           xFract="0.48194227"
                           y3="4.25736"
                           yFract="0.96237555"
                           z3="8.35762"
                           zFract="0.49630831"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64569"
                           xFract="0.6975875"
                           y3="1.58951"
                           yFract="0.35930907"
                           z3="10.36955"
                           zFract="0.61578462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38845"
                           xFract="0.51665931"
                           y3="2.16633"
                           yFract="0.48969886"
                           z3="4.2623"
                           zFract="0.25311212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64216"
                           xFract="0.84147251"
                           y3="2.86866"
                           yFract="0.64846072"
                           z3="6.34611"
                           zFract="0.37685694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.77234"
                           xFract="0.38346697"
                           y3="2.05503"
                           yFract="0.46453938"
                           z3="0.13983"
                           zFract="0.00830365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15785"
                           xFract="0.63068581"
                           y3="3.5746"
                           yFract="0.80803802"
                           z3="2.1469"
                           zFract="0.12749136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.48317"
                           xFract="0.56749907"
                           y3="2.45208"
                           yFract="0.55429262"
                           z3="12.58841"
                           zFract="0.74754924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.58914"
                           xFract="0.86983468"
                           y3="3.21143"
                           yFract="0.72594381"
                           z3="14.8230"
                           zFract="0.88024798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29059"
                           xFract="0.49011784"
                           y3="2.1010"
                           yFract="0.474931"
                           z3="8.35847"
                           zFract="0.49635879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31049"
                           xFract="0.67923345"
                           y3="3.73975"
                           yFract="0.84537018"
                           z3="10.43722"
                           zFract="0.61980313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s14;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s10s15s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.62202"
                           xFract="0.99762761"
                           y3="4.28514"
                           yFract="0.96865579"
                           z3="4.33799"
                           zFract="0.25760689"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43182"
                           xFract="0.34667507"
                           y3="0.58726"
                           yFract="0.13275035"
                           z3="6.39821"
                           zFract="0.37995085"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.14974"
                           xFract="0.90184888"
                           y3="4.25574"
                           yFract="0.96200983"
                           z3="0.02341"
                           zFract="0.00139018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.23122"
                           xFract="0.10544181"
                           y3="1.33339"
                           yFract="0.30141255"
                           z3="2.12984"
                           zFract="0.12647827"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20454"
                           xFract="0.06710898"
                           y3="0.23948"
                           yFract="0.05413446"
                           z3="12.5390"
                           zFract="0.74461508"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41783"
                           xFract="0.37679724"
                           y3="0.8780"
                           yFract="0.19847207"
                           z3="14.71026"
                           zFract="0.87355303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57308"
                           xFract="0.99059108"
                           y3="4.30765"
                           yFract="0.97374417"
                           z3="8.40939"
                           zFract="0.49938262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00237"
                           xFract="0.18322331"
                           y3="1.62519"
                           yFract="0.36737394"
                           z3="10.45435"
                           zFract="0.62082038"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.20422"
                           xFract="0.00777776"
                           y3="2.15458"
                           yFract="0.4870422"
                           z3="4.27915"
                           zFract="0.25411274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16889"
                           xFract="0.34791789"
                           y3="2.78571"
                           yFract="0.62970934"
                           z3="6.38531"
                           zFract="0.37918479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.42678"
                           xFract="0.90402837"
                           y3="2.06313"
                           yFract="0.46637096"
                           z3="16.76847"
                           zFract="0.99577763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51538"
                           xFract="0.10352316"
                           y3="3.54064"
                           yFract="0.80036078"
                           z3="2.27635"
                           zFract="0.13517861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.07898"
                           xFract="0.06584119"
                           y3="2.45138"
                           yFract="0.55413382"
                           z3="12.46854"
                           zFract="0.74043089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15173"
                           xFract="0.39190591"
                           y3="3.20462"
                           yFract="0.72440388"
                           z3="14.71464"
                           zFract="0.87381314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85539"
                           xFract="0.99547728"
                           y3="2.12986"
                           yFract="0.48145537"
                           z3="8.38969"
                           zFract="0.49821275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.18429"
                           xFract="0.19950221"
                           y3="3.81636"
                           yFract="0.86268731"
                           z3="10.48467"
                           zFract="0.6226209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09187"
                           xFract="0.51177352"
                           y3="4.36884"
                           yFract="0.98757561"
                           z3="4.21999"
                           zFract="0.25059959"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95949"
                           xFract="0.85239271"
                           y3="0.6836"
                           yFract="0.15452855"
                           z3="6.38047"
                           zFract="0.37889738"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.38428"
                           xFract="0.40772101"
                           y3="4.27294"
                           yFract="0.96589732"
                           z3="16.8192"
                           zFract="0.99879018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34535"
                           xFract="0.6238281"
                           y3="1.45712"
                           yFract="0.32938226"
                           z3="2.15756"
                           zFract="0.12812439"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79651"
                           xFract="0.58914186"
                           y3="0.3688"
                           yFract="0.0833678"
                           z3="12.54856"
                           zFract="0.74518279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96062"
                           xFract="0.86598818"
                           y3="0.80193"
                           yFract="0.18127702"
                           z3="14.69732"
                           zFract="0.87278461"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00873"
                           xFract="0.48268737"
                           y3="4.2555"
                           yFract="0.9619551"
                           z3="8.35493"
                           zFract="0.49614857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.6600"
                           xFract="0.70066467"
                           y3="1.59195"
                           yFract="0.35986063"
                           z3="10.37029"
                           zFract="0.61582856"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38822"
                           xFract="0.51770837"
                           y3="2.17601"
                           yFract="0.49188702"
                           z3="4.2599"
                           zFract="0.2529696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63795"
                           xFract="0.84011825"
                           y3="2.86397"
                           yFract="0.64740055"
                           z3="6.34885"
                           zFract="0.37701966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.78153"
                           xFract="0.38612278"
                           y3="2.06261"
                           yFract="0.46625284"
                           z3="0.1463"
                           zFract="0.00868787"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15856"
                           xFract="0.6287248"
                           y3="3.55602"
                           yFract="0.80383801"
                           z3="2.1518"
                           zFract="0.12778234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.47414"
                           xFract="0.56555048"
                           y3="2.45048"
                           yFract="0.55393094"
                           z3="12.59062"
                           zFract="0.74768048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.58998"
                           xFract="0.87076656"
                           y3="3.21822"
                           yFract="0.72747869"
                           z3="14.82568"
                           zFract="0.88040713"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29611"
                           xFract="0.49205745"
                           y3="2.1086"
                           yFract="0.47664898"
                           z3="8.3561"
                           zFract="0.49621805"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31519"
                           xFract="0.67946635"
                           y3="3.73367"
                           yFract="0.8439958"
                           z3="10.4363"
                           zFract="0.6197485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6s13;s7;s8s13;s1s9s10s12;s2s15;s14;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s10s15s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61346"
                           xFract="0.99562522"
                           y3="4.28225"
                           yFract="0.96800251"
                           z3="4.34291"
                           zFract="0.25789906"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41874"
                           xFract="0.34356291"
                           y3="0.58238"
                           yFract="0.13164722"
                           z3="6.40144"
                           zFract="0.38014266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.15343"
                           xFract="0.90322454"
                           y3="4.26152"
                           yFract="0.96331639"
                           z3="0.02094"
                           zFract="0.0012435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.23939"
                           xFract="0.10358585"
                           y3="1.33112"
                           yFract="0.30089941"
                           z3="2.12088"
                           zFract="0.12594619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19323"
                           xFract="0.06463832"
                           y3="0.23721"
                           yFract="0.05362133"
                           z3="12.54267"
                           zFract="0.74483302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42289"
                           xFract="0.37779798"
                           y3="0.87809"
                           yFract="0.19849242"
                           z3="14.70795"
                           zFract="0.87341586"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58238"
                           xFract="0.99154027"
                           y3="4.29994"
                           yFract="0.97200132"
                           z3="8.41132"
                           zFract="0.49949723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0093"
                           xFract="0.18042559"
                           y3="1.61244"
                           yFract="0.3644918"
                           z3="10.45661"
                           zFract="0.62095458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.20888"
                           xFract="0.00657389"
                           y3="2.1520"
                           yFract="0.48645899"
                           z3="4.2771"
                           zFract="0.253991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1669"
                           xFract="0.34674053"
                           y3="2.77874"
                           yFract="0.62813377"
                           z3="6.38944"
                           zFract="0.37943005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.42952"
                           xFract="0.90433759"
                           y3="2.06112"
                           yFract="0.46591661"
                           z3="16.77048"
                           zFract="0.99589699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52616"
                           xFract="0.1005267"
                           y3="3.5328"
                           yFract="0.79858854"
                           z3="2.2717"
                           zFract="0.13490247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.08912"
                           xFract="0.06363348"
                           y3="2.44941"
                           yFract="0.5536885"
                           z3="12.46379"
                           zFract="0.74014882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15496"
                           xFract="0.39381315"
                           y3="3.2159"
                           yFract="0.72695372"
                           z3="14.71295"
                           zFract="0.87371278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85661"
                           xFract="0.99708259"
                           y3="2.14195"
                           yFract="0.48418831"
                           z3="8.39021"
                           zFract="0.49824363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17666"
                           xFract="0.20109988"
                           y3="3.81728"
                           yFract="0.86289528"
                           z3="10.4832"
                           zFract="0.6225336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08505"
                           xFract="0.51090633"
                           y3="4.37298"
                           yFract="0.98851145"
                           z3="4.21439"
                           zFract="0.25026704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9660"
                           xFract="0.85537947"
                           y3="0.69875"
                           yFract="0.1579532"
                           z3="6.38069"
                           zFract="0.37891044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.37455"
                           xFract="0.41049383"
                           y3="4.28062"
                           yFract="0.96763339"
                           z3="16.81164"
                           zFract="0.99834123"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34792"
                           xFract="0.62380226"
                           y3="1.45244"
                           yFract="0.32832435"
                           z3="2.15878"
                           zFract="0.12819684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.78556"
                           xFract="0.58725594"
                           y3="0.37108"
                           yFract="0.08388319"
                           z3="12.55427"
                           zFract="0.74552188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97485"
                           xFract="0.86870158"
                           y3="0.80129"
                           yFract="0.18113235"
                           z3="14.69734"
                           zFract="0.87278579"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01407"
                           xFract="0.48359825"
                           y3="4.25431"
                           yFract="0.9616861"
                           z3="8.35289"
                           zFract="0.49602743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.67358"
                           xFract="0.7035752"
                           y3="1.59418"
                           yFract="0.36036473"
                           z3="10.37181"
                           zFract="0.61591883"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38721"
                           xFract="0.51853465"
                           y3="2.18507"
                           yFract="0.49393503"
                           z3="4.25771"
                           zFract="0.25283955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63406"
                           xFract="0.8388063"
                           y3="2.8591"
                           yFract="0.64629968"
                           z3="6.35163"
                           zFract="0.37718474"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.79176"
                           xFract="0.38899122"
                           y3="2.07027"
                           yFract="0.46798438"
                           z3="0.15161"
                           zFract="0.0090032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15809"
                           xFract="0.6265746"
                           y3="3.53781"
                           yFract="0.79972164"
                           z3="2.15674"
                           zFract="0.12807569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.46485"
                           xFract="0.56356681"
                           y3="2.44902"
                           yFract="0.55360091"
                           z3="12.59298"
                           zFract="0.74782063"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.5920"
                           xFract="0.87175426"
                           y3="3.22346"
                           yFract="0.72866319"
                           z3="14.82681"
                           zFract="0.88047423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.30201"
                           xFract="0.49404093"
                           y3="2.11593"
                           yFract="0.47830593"
                           z3="8.35448"
                           zFract="0.49612185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32023"
                           xFract="0.67980537"
                           y3="3.72794"
                           yFract="0.84270054"
                           z3="10.43583"
                           zFract="0.61972059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6s13;s7;s8s13;s1s9s12;s2s15;s14;s4;s5s6;s6s11s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s10s15s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.60486"
                           xFract="0.99375289"
                           y3="4.28058"
                           yFract="0.967625"
                           z3="4.34762"
                           zFract="0.25817876"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40544"
                           xFract="0.34042236"
                           y3="0.57763"
                           yFract="0.13057348"
                           z3="6.40368"
                           zFract="0.38027568"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.15736"
                           xFract="0.90469804"
                           y3="4.26775"
                           yFract="0.96472469"
                           z3="0.01935"
                           zFract="0.00114908"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24763"
                           xFract="0.1016947"
                           y3="1.32866"
                           yFract="0.30034333"
                           z3="2.11266"
                           zFract="0.12545805"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18189"
                           xFract="0.0621403"
                           y3="0.23475"
                           yFract="0.05306524"
                           z3="12.54668"
                           zFract="0.74507115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42772"
                           xFract="0.37886107"
                           y3="0.87913"
                           yFract="0.19872751"
                           z3="14.70551"
                           zFract="0.87327096"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59176"
                           xFract="0.99255485"
                           y3="4.29267"
                           yFract="0.97035794"
                           z3="8.4134"
                           zFract="0.49962075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01521"
                           xFract="0.17774052"
                           y3="1.59892"
                           yFract="0.36143561"
                           z3="10.45879"
                           zFract="0.62108404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.21316"
                           xFract="0.00539807"
                           y3="2.14901"
                           yFract="0.4857831"
                           z3="4.27521"
                           zFract="0.25387877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1643"
                           xFract="0.34551609"
                           y3="2.77241"
                           yFract="0.62670288"
                           z3="6.39239"
                           zFract="0.37960523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.43227"
                           xFract="0.90464876"
                           y3="2.05911"
                           yFract="0.46546225"
                           z3="16.77317"
                           zFract="0.99605673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53578"
                           xFract="0.09782514"
                           y3="3.52556"
                           yFract="0.79695194"
                           z3="2.26587"
                           zFract="0.13455626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.09924"
                           xFract="0.06147489"
                           y3="2.44784"
                           yFract="0.5533336"
                           z3="12.46038"
                           zFract="0.73994632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15742"
                           xFract="0.3953956"
                           y3="3.22564"
                           yFract="0.72915544"
                           z3="14.71071"
                           zFract="0.87357976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85797"
                           xFract="0.99870061"
                           y3="2.15391"
                           yFract="0.48689186"
                           z3="8.39046"
                           zFract="0.49825848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16935"
                           xFract="0.20269029"
                           y3="3.81869"
                           yFract="0.86321401"
                           z3="10.48159"
                           zFract="0.622438"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07789"
                           xFract="0.50997258"
                           y3="4.37712"
                           yFract="0.9894473"
                           z3="4.20911"
                           zFract="0.24995349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97216"
                           xFract="0.85824685"
                           y3="0.71345"
                           yFract="0.16127614"
                           z3="6.38049"
                           zFract="0.37889856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.36503"
                           xFract="0.41325945"
                           y3="4.2886"
                           yFract="0.96943727"
                           z3="16.80505"
                           zFract="0.99794989"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35061"
                           xFract="0.62362585"
                           y3="1.44622"
                           yFract="0.32691832"
                           z3="2.15949"
                           zFract="0.128239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.77407"
                           xFract="0.58512414"
                           y3="0.37212"
                           yFract="0.08411828"
                           z3="12.55998"
                           zFract="0.74586096"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9891"
                           xFract="0.87166416"
                           y3="0.80282"
                           yFract="0.18147821"
                           z3="14.69704"
                           zFract="0.87276798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01993"
                           xFract="0.48469684"
                           y3="4.25388"
                           yFract="0.9615889"
                           z3="8.35149"
                           zFract="0.49594429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.68632"
                           xFract="0.70629417"
                           y3="1.59617"
                           yFract="0.36081457"
                           z3="10.3741"
                           zFract="0.61605482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38535"
                           xFract="0.51911429"
                           y3="2.19342"
                           yFract="0.49582255"
                           z3="4.25579"
                           zFract="0.25272553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63044"
                           xFract="0.83753024"
                           y3="2.85408"
                           yFract="0.64516491"
                           z3="6.35438"
                           zFract="0.37734805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.80304"
                           xFract="0.39207426"
                           y3="2.07801"
                           yFract="0.46973401"
                           z3="0.1557"
                           zFract="0.00924608"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1564"
                           xFract="0.62423757"
                           y3="3.52006"
                           yFract="0.79570926"
                           z3="2.16168"
                           zFract="0.12836905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.45526"
                           xFract="0.56154249"
                           y3="2.44772"
                           yFract="0.55330704"
                           z3="12.59549"
                           zFract="0.74796968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59526"
                           xFract="0.87279708"
                           y3="3.22704"
                           yFract="0.72947245"
                           z3="14.82637"
                           zFract="0.8804481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.30828"
                           xFract="0.49605503"
                           y3="2.12289"
                           yFract="0.47987924"
                           z3="8.35369"
                           zFract="0.49607493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32559"
                           xFract="0.68024208"
                           y3="3.72252"
                           yFract="0.84147535"
                           z3="10.43584"
                           zFract="0.61972118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s7;s8s13;s1s9s12;s2s15;s14;s4;s5s6;s6s11s21;s7s10s16;s15s21;s1s2s9s10s17s20;s1s2s7s10s15s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.59625"
                           xFract="0.99201989"
                           y3="4.28016"
                           yFract="0.96753006"
                           z3="4.35205"
                           zFract="0.25844183"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39204"
                           xFract="0.33727468"
                           y3="0.57299"
                           yFract="0.12952461"
                           z3="6.40493"
                           zFract="0.38034991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.16158"
                           xFract="0.90627691"
                           y3="4.27441"
                           yFract="0.96623018"
                           z3="0.0187"
                           zFract="0.00111048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25593"
                           xFract="0.09976582"
                           y3="1.32597"
                           yFract="0.29973525"
                           z3="2.10521"
                           zFract="0.12501564"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17052"
                           xFract="0.05961155"
                           y3="0.23207"
                           yFract="0.05245942"
                           z3="12.5510"
                           zFract="0.74532769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43232"
                           xFract="0.37999555"
                           y3="0.8812"
                           yFract="0.19919544"
                           z3="14.70295"
                           zFract="0.87311894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60117"
                           xFract="0.99363747"
                           y3="4.28595"
                           yFract="0.96883889"
                           z3="8.41564"
                           zFract="0.49975377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01999"
                           xFract="0.17519642"
                           y3="1.58469"
                           yFract="0.35821892"
                           z3="10.46087"
                           zFract="0.62120756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.21706"
                           xFract="0.00425595"
                           y3="2.14566"
                           yFract="0.48502583"
                           z3="4.27348"
                           zFract="0.25377603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1611"
                           xFract="0.34425897"
                           y3="2.76683"
                           yFract="0.62544152"
                           z3="6.39412"
                           zFract="0.37970797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.43508"
                           xFract="0.90498185"
                           y3="2.05719"
                           yFract="0.46502823"
                           z3="16.7765"
                           zFract="0.99625448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5442"
                           xFract="0.09543423"
                           y3="3.51899"
                           yFract="0.79546679"
                           z3="2.25889"
                           zFract="0.13414176"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.10933"
                           xFract="0.05936738"
                           y3="2.44667"
                           yFract="0.55306912"
                           z3="12.45833"
                           zFract="0.73982458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15914"
                           xFract="0.39665686"
                           y3="3.23382"
                           yFract="0.73100453"
                           z3="14.70792"
                           zFract="0.87341408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.24864"
                           xFract="0.00033194"
                           y3="2.16564"
                           yFract="0.4895423"
                           z3="8.39047"
                           zFract="0.49825907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16232"
                           xFract="0.20428352"
                           y3="3.82061"
                           yFract="0.86364803"
                           z3="10.47989"
                           zFract="0.62233704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07036"
                           xFract="0.50896639"
                           y3="4.38126"
                           yFract="0.99038314"
                           z3="4.20421"
                           zFract="0.24966251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97787"
                           xFract="0.86096171"
                           y3="0.72758"
                           yFract="0.16447022"
                           z3="6.37992"
                           zFract="0.37886472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.35574"
                           xFract="0.41601282"
                           y3="4.29687"
                           yFract="0.9713067"
                           z3="16.7995"
                           zFract="0.99762031"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35339"
                           xFract="0.62328057"
                           y3="1.43835"
                           yFract="0.32513931"
                           z3="2.1597"
                           zFract="0.12825147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76203"
                           xFract="0.5827434"
                           y3="0.37191"
                           yFract="0.08407081"
                           z3="12.56566"
                           zFract="0.74619826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.00331"
                           xFract="0.87487321"
                           y3="0.8066"
                           yFract="0.18233269"
                           z3="14.69641"
                           zFract="0.87273057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02638"
                           xFract="0.48600812"
                           y3="4.25431"
                           yFract="0.96168611"
                           z3="8.35069"
                           zFract="0.49589678"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.69812"
                           xFract="0.70879746"
                           y3="1.59788"
                           yFract="0.36120112"
                           z3="10.37714"
                           zFract="0.61623534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38261"
                           xFract="0.51943123"
                           y3="2.20097"
                           yFract="0.49752922"
                           z3="4.25416"
                           zFract="0.25262873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62707"
                           xFract="0.83628731"
                           y3="2.84892"
                           yFract="0.64399849"
                           z3="6.35707"
                           zFract="0.37750779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.81533"
                           xFract="0.39536407"
                           y3="2.08583"
                           yFract="0.47150172"
                           z3="0.15851"
                           zFract="0.00941295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15343"
                           xFract="0.62171437"
                           y3="3.50288"
                           yFract="0.79182572"
                           z3="2.16657"
                           zFract="0.12865944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.44532"
                           xFract="0.55946661"
                           y3="2.44657"
                           yFract="0.55304708"
                           z3="12.59812"
                           zFract="0.74812586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.59981"
                           xFract="0.87389578"
                           y3="3.22888"
                           yFract="0.72988838"
                           z3="14.82438"
                           zFract="0.88032993"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.31489"
                           xFract="0.4980837"
                           y3="2.12939"
                           yFract="0.48134856"
                           z3="8.35382"
                           zFract="0.49608265"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33123"
                           xFract="0.68076411"
                           y3="3.71737"
                           yFract="0.84031119"
                           z3="10.43635"
                           zFract="0.61975147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s8s10;s8s13s15;s1s9s12;s2;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s7s10s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21s24;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.58767"
                           xFract="0.99043291"
                           y3="4.28098"
                           yFract="0.96771542"
                           z3="4.35615"
                           zFract="0.2586853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37862"
                           xFract="0.33413325"
                           y3="0.56844"
                           yFract="0.12849608"
                           z3="6.4052"
                           zFract="0.38036594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.16614"
                           xFract="0.90797208"
                           y3="4.28151"
                           yFract="0.96783513"
                           z3="0.0190"
                           zFract="0.00112829"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26428"
                           xFract="0.09779211"
                           y3="1.32297"
                           yFract="0.2990571"
                           z3="2.09853"
                           zFract="0.12461896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15911"
                           xFract="0.05704671"
                           y3="0.22914"
                           yFract="0.0517971"
                           z3="12.55563"
                           zFract="0.74560264"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43673"
                           xFract="0.38121378"
                           y3="0.88434"
                           yFract="0.19990523"
                           z3="14.70029"
                           zFract="0.87296098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61056"
                           xFract="0.99479303"
                           y3="4.27991"
                           yFract="0.96747355"
                           z3="8.41802"
                           zFract="0.4998951"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02352"
                           xFract="0.17281903"
                           y3="1.56977"
                           yFract="0.35484625"
                           z3="10.46281"
                           zFract="0.62132276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.22057"
                           xFract="0.00315515"
                           y3="2.1420"
                           yFract="0.48419849"
                           z3="4.27187"
                           zFract="0.25368042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15735"
                           xFract="0.34299476"
                           y3="2.76214"
                           yFract="0.62438134"
                           z3="6.39459"
                           zFract="0.37973588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.43799"
                           xFract="0.90535147"
                           y3="2.05542"
                           yFract="0.46462812"
                           z3="16.78044"
                           zFract="0.99648846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55142"
                           xFract="0.09335735"
                           y3="3.51312"
                           yFract="0.79413988"
                           z3="2.25077"
                           zFract="0.13365957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.11942"
                           xFract="0.05730734"
                           y3="2.44592"
                           yFract="0.55289958"
                           z3="12.45766"
                           zFract="0.7397848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.16014"
                           xFract="0.39759633"
                           y3="3.2404"
                           yFract="0.73249194"
                           z3="14.70455"
                           zFract="0.87321395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.2468"
                           xFract="0.00198176"
                           y3="2.17705"
                           yFract="0.49212153"
                           z3="8.39029"
                           zFract="0.49824838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15552"
                           xFract="0.20588937"
                           y3="3.82304"
                           yFract="0.86419733"
                           z3="10.47812"
                           zFract="0.62223193"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0624"
                           xFract="0.50787377"
                           y3="4.38538"
                           yFract="0.99131447"
                           z3="4.19969"
                           zFract="0.24939409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.98302"
                           xFract="0.86348669"
                           y3="0.7410"
                           yFract="0.16750381"
                           z3="6.37903"
                           zFract="0.37881186"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.34672"
                           xFract="0.41874047"
                           y3="4.30538"
                           yFract="0.97323039"
                           z3="16.7950"
                           zFract="0.99735309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3562"
                           xFract="0.62274676"
                           y3="1.42876"
                           yFract="0.32297149"
                           z3="2.15941"
                           zFract="0.12823425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74943"
                           xFract="0.58010723"
                           y3="0.37041"
                           yFract="0.08373173"
                           z3="12.57131"
                           zFract="0.74653378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.01745"
                           xFract="0.87833191"
                           y3="0.81271"
                           yFract="0.18371385"
                           z3="14.69544"
                           zFract="0.87267296"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03346"
                           xFract="0.48754898"
                           y3="4.25568"
                           yFract="0.9619958"
                           z3="8.35046"
                           zFract="0.49588312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.70887"
                           xFract="0.71106243"
                           y3="1.5993"
                           yFract="0.36152211"
                           z3="10.38094"
                           zFract="0.616461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37895"
                           xFract="0.51946861"
                           y3="2.20764"
                           yFract="0.49903698"
                           z3="4.25287"
                           zFract="0.25255213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62391"
                           xFract="0.83507079"
                           y3="2.84363"
                           yFract="0.64280269"
                           z3="6.35964"
                           zFract="0.37766041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.82863"
                           xFract="0.39885951"
                           y3="2.09372"
                           yFract="0.47328526"
                           z3="0.1600"
                           zFract="0.00950143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14914"
                           xFract="0.61900624"
                           y3="3.48635"
                           yFract="0.78808912"
                           z3="2.17138"
                           zFract="0.12894508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.43499"
                           xFract="0.55733133"
                           y3="2.44557"
                           yFract="0.55282103"
                           z3="12.60088"
                           zFract="0.74828976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.60567"
                           xFract="0.87504861"
                           y3="3.22893"
                           yFract="0.72989969"
                           z3="14.82086"
                           zFract="0.8801209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.32182"
                           xFract="0.50011511"
                           y3="2.13536"
                           yFract="0.48269808"
                           z3="8.35493"
                           zFract="0.49614857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33714"
                           xFract="0.68136274"
                           y3="3.71243"
                           yFract="0.83919451"
                           z3="10.43738"
                           zFract="0.61981263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s8s10;s8s13s15;s1s9s12;s2;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s7s10s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57914"
                           xFract="0.98899926"
                           y3="4.28307"
                           yFract="0.96818786"
                           z3="4.35984"
                           zFract="0.25890443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3653"
                           xFract="0.33102157"
                           y3="0.56398"
                           yFract="0.12748789"
                           z3="6.4045"
                           zFract="0.38032437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.17109"
                           xFract="0.90978654"
                           y3="4.28899"
                           yFract="0.96952599"
                           z3="0.02024"
                           zFract="0.00120193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27264"
                           xFract="0.09577688"
                           y3="1.31962"
                           yFract="0.29829983"
                           z3="2.09259"
                           zFract="0.12426622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14765"
                           xFract="0.05444269"
                           y3="0.22595"
                           yFract="0.05107599"
                           z3="12.56055"
                           zFract="0.74589481"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44095"
                           xFract="0.38252252"
                           y3="0.88861"
                           yFract="0.20087047"
                           z3="14.69752"
                           zFract="0.87279648"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61986"
                           xFract="0.99601913"
                           y3="4.27465"
                           yFract="0.96628453"
                           z3="8.42054"
                           zFract="0.50004475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02571"
                           xFract="0.17063277"
                           y3="1.55422"
                           yFract="0.35133118"
                           z3="10.46461"
                           zFract="0.62142966"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.22372"
                           xFract="0.00209656"
                           y3="2.13809"
                           yFract="0.48331463"
                           z3="4.27036"
                           zFract="0.25359075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15311"
                           xFract="0.34174878"
                           y3="2.75846"
                           yFract="0.62354948"
                           z3="6.39378"
                           zFract="0.37968778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.44108"
                           xFract="0.90578572"
                           y3="2.05391"
                           yFract="0.46428679"
                           z3="16.78498"
                           zFract="0.99675806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55743"
                           xFract="0.09159872"
                           y3="3.50797"
                           yFract="0.79297572"
                           z3="2.24154"
                           zFract="0.13311145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.12953"
                           xFract="0.05528973"
                           y3="2.44558"
                           yFract="0.55282272"
                           z3="12.45838"
                           zFract="0.73982755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.16048"
                           xFract="0.39822689"
                           y3="3.24539"
                           yFract="0.73361993"
                           z3="14.70063"
                           zFract="0.87298117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.24462"
                           xFract="0.00365294"
                           y3="2.18806"
                           yFract="0.49461034"
                           z3="8.38996"
                           zFract="0.49822879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.14891"
                           xFract="0.20751228"
                           y3="3.82595"
                           yFract="0.86485514"
                           z3="10.47636"
                           zFract="0.62212742"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05397"
                           xFract="0.50668461"
                           y3="4.38946"
                           yFract="0.99223675"
                           z3="4.19561"
                           zFract="0.24915181"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9875"
                           xFract="0.86578445"
                           y3="0.75357"
                           yFract="0.17034526"
                           z3="6.37786"
                           zFract="0.37874238"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.33797"
                           xFract="0.42144125"
                           y3="4.31412"
                           yFract="0.97520607"
                           z3="16.79159"
                           zFract="0.99715059"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35898"
                           xFract="0.62200363"
                           y3="1.41737"
                           yFract="0.32039678"
                           z3="2.15863"
                           zFract="0.12818793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73627"
                           xFract="0.57721788"
                           y3="0.36764"
                           yFract="0.08310557"
                           z3="12.57689"
                           zFract="0.74686514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.03147"
                           xFract="0.88203385"
                           y3="0.82118"
                           yFract="0.1856285"
                           z3="14.69415"
                           zFract="0.87259636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04124"
                           xFract="0.48934442"
                           y3="4.25809"
                           yFract="0.96254058"
                           z3="8.35075"
                           zFract="0.49590034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.71851"
                           xFract="0.7130728"
                           y3="1.60039"
                           yFract="0.36176851"
                           z3="10.38549"
                           zFract="0.6167312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37434"
                           xFract="0.5192149"
                           y3="2.21338"
                           yFract="0.5003345"
                           z3="4.25195"
                           zFract="0.2524975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6209"
                           xFract="0.8338712"
                           y3="2.83823"
                           yFract="0.64158202"
                           z3="6.36205"
                           zFract="0.37780352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.84291"
                           xFract="0.40255358"
                           y3="2.10167"
                           yFract="0.47508236"
                           z3="0.16015"
                           zFract="0.00951034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14351"
                           xFract="0.61611716"
                           y3="3.47054"
                           yFract="0.78451527"
                           z3="2.17608"
                           zFract="0.12922418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.42422"
                           xFract="0.55512574"
                           y3="2.44471"
                           yFract="0.55262662"
                           z3="12.60374"
                           zFract="0.7484596"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.61287"
                           xFract="0.87626032"
                           y3="3.22718"
                           yFract="0.7295041"
                           z3="14.81585"
                           zFract="0.87982338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.32904"
                           xFract="0.50213548"
                           y3="2.14073"
                           yFract="0.48391197"
                           z3="8.35705"
                           zFract="0.49627446"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34329"
                           xFract="0.68202756"
                           y3="3.70766"
                           yFract="0.83811625"
                           z3="10.43895"
                           zFract="0.61990586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s8s10;s8s13s15;s1s9s12;s2;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s7s10s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57069"
                           xFract="0.98772029"
                           y3="4.28639"
                           yFract="0.96893835"
                           z3="4.36307"
                           zFract="0.25909624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35217"
                           xFract="0.32795726"
                           y3="0.55961"
                           yFract="0.12650005"
                           z3="6.40286"
                           zFract="0.38022698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.17651"
                           xFract="0.91173596"
                           y3="4.29685"
                           yFract="0.97130274"
                           z3="0.02238"
                           zFract="0.00132901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28098"
                           xFract="0.09372262"
                           y3="1.31589"
                           yFract="0.29745666"
                           z3="2.0874"
                           zFract="0.12395801"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13613"
                           xFract="0.05179416"
                           y3="0.22247"
                           yFract="0.05028934"
                           z3="12.56572"
                           zFract="0.74620182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4450"
                           xFract="0.38392796"
                           y3="0.89403"
                           yFract="0.20209566"
                           z3="14.69469"
                           zFract="0.87262843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.62903"
                           xFract="0.99732376"
                           y3="4.27031"
                           yFract="0.96530348"
                           z3="8.42318"
                           zFract="0.50020152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02647"
                           xFract="0.16866089"
                           y3="1.53809"
                           yFract="0.34768499"
                           z3="10.46625"
                           zFract="0.62152705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.22652"
                           xFract="0.00108501"
                           y3="2.13399"
                           yFract="0.48238783"
                           z3="4.26889"
                           zFract="0.25350346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14843"
                           xFract="0.34054552"
                           y3="2.75592"
                           yFract="0.62297531"
                           z3="6.3917"
                           zFract="0.37956426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.4444"
                           xFract="0.90630341"
                           y3="2.05274"
                           yFract="0.46402231"
                           z3="16.79007"
                           zFract="0.99706032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56226"
                           xFract="0.090157"
                           y3="3.50358"
                           yFract="0.79198336"
                           z3="2.23123"
                           zFract="0.1324992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.13966"
                           xFract="0.05331681"
                           y3="2.44567"
                           yFract="0.55284306"
                           z3="12.46049"
                           zFract="0.73995285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.16021"
                           xFract="0.39855945"
                           y3="3.2488"
                           yFract="0.73439076"
                           z3="14.69615"
                           zFract="0.87271513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.24203"
                           xFract="0.00534899"
                           y3="2.19858"
                           yFract="0.49698839"
                           z3="8.38954"
                           zFract="0.49820385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.14243"
                           xFract="0.20916173"
                           y3="3.82932"
                           yFract="0.86561693"
                           z3="10.47464"
                           zFract="0.62202528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04503"
                           xFract="0.50538771"
                           y3="4.39347"
                           yFract="0.99314321"
                           z3="4.19198"
                           zFract="0.24893624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99118"
                           xFract="0.86781595"
                           y3="0.76517"
                           yFract="0.17296744"
                           z3="6.37645"
                           zFract="0.37865865"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.3295"
                           xFract="0.42410643"
                           y3="4.32303"
                           yFract="0.97722017"
                           z3="16.78925"
                           zFract="0.99701163"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36168"
                           xFract="0.621038"
                           y3="1.40415"
                           yFract="0.31740841"
                           z3="2.15737"
                           zFract="0.12811311"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.72253"
                           xFract="0.57406806"
                           y3="0.36357"
                           yFract="0.08218554"
                           z3="12.58239"
                           zFract="0.74719175"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.04533"
                           xFract="0.88596782"
                           y3="0.83198"
                           yFract="0.18806984"
                           z3="14.69253"
                           zFract="0.87250016"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04976"
                           xFract="0.49140905"
                           y3="4.2616"
                           yFract="0.96333401"
                           z3="8.35153"
                           zFract="0.49594666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72697"
                           xFract="0.71481148"
                           y3="1.60112"
                           yFract="0.36193352"
                           z3="10.39077"
                           zFract="0.61704475"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36876"
                           xFract="0.51865714"
                           y3="2.21811"
                           yFract="0.50140372"
                           z3="4.25143"
                           zFract="0.25246662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6180"
                           xFract="0.83268184"
                           y3="2.83273"
                           yFract="0.64033874"
                           z3="6.36425"
                           zFract="0.37793417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.85814"
                           xFract="0.40643928"
                           y3="2.10967"
                           yFract="0.47689076"
                           z3="0.15893"
                           zFract="0.00943789"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.13652"
                           xFract="0.61304886"
                           y3="3.4555"
                           yFract="0.78111548"
                           z3="2.18065"
                           zFract="0.12949556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.41298"
                           xFract="0.55284171"
                           y3="2.44397"
                           yFract="0.55245934"
                           z3="12.60669"
                           zFract="0.74863478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.62138"
                           xFract="0.8775273"
                           y3="3.22365"
                           yFract="0.72870615"
                           z3="14.80941"
                           zFract="0.87944095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33651"
                           xFract="0.50413019"
                           y3="2.14544"
                           yFract="0.48497667"
                           z3="8.3602"
                           zFract="0.49646152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34966"
                           xFract="0.68274901"
                           y3="3.70301"
                           yFract="0.83706512"
                           z3="10.4411"
                           zFract="0.62003354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s8s10;s8s13s15;s1s9s12;s2;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s7s10s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56234"
                           xFract="0.98659879"
                           y3="4.29093"
                           yFract="0.96996461"
                           z3="4.36575"
                           zFract="0.25925539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33934"
                           xFract="0.32496185"
                           y3="0.55533"
                           yFract="0.12553255"
                           z3="6.4003"
                           zFract="0.38007496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.18245"
                           xFract="0.91382222"
                           y3="4.30502"
                           yFract="0.97314957"
                           z3="0.02536"
                           zFract="0.00150598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28925"
                           xFract="0.09163346"
                           y3="1.31173"
                           yFract="0.29651629"
                           z3="2.08293"
                           zFract="0.12369257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12453"
                           xFract="0.04909718"
                           y3="0.2187"
                           yFract="0.04943713"
                           z3="12.57114"
                           zFract="0.74652368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44891"
                           xFract="0.3854405"
                           y3="0.90064"
                           yFract="0.20358985"
                           z3="14.69182"
                           zFract="0.87245799"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.63803"
                           xFract="0.99871266"
                           y3="4.26701"
                           yFract="0.96455751"
                           z3="8.42592"
                           zFract="0.50036423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02572"
                           xFract="0.16692924"
                           y3="1.52147"
                           yFract="0.34392805"
                           z3="10.46773"
                           zFract="0.62161493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="-1.22902"
                           xFract="0.00011751"
                           y3="2.12976"
                           yFract="0.48143164"
                           z3="4.26743"
                           zFract="0.25341676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14337"
                           xFract="0.33941141"
                           y3="2.75465"
                           yFract="0.62268823"
                           z3="6.38837"
                           zFract="0.37936651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.44801"
                           xFract="0.90692762"
                           y3="2.05201"
                           yFract="0.4638573"
                           z3="16.79568"
                           zFract="0.99739347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56594"
                           xFract="0.08902404"
                           y3="3.49993"
                           yFract="0.79115828"
                           z3="2.21986"
                           zFract="0.13182401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.14984"
                           xFract="0.05137931"
                           y3="2.44616"
                           yFract="0.55295383"
                           z3="12.46398"
                           zFract="0.7401601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.1594"
                           xFract="0.39861449"
                           y3="3.25069"
                           yFract="0.73481799"
                           z3="14.69115"
                           zFract="0.87241821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.23893"
                           xFract="0.00707933"
                           y3="2.20852"
                           yFract="0.49923532"
                           z3="8.3891"
                           zFract="0.49817772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.13604"
                           xFract="0.2108399"
                           y3="3.8331"
                           yFract="0.8664714"
                           z3="10.47302"
                           zFract="0.62192907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03552"
                           xFract="0.50396904"
                           y3="4.39739"
                           yFract="0.99402932"
                           z3="4.18885"
                           zFract="0.24875037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99395"
                           xFract="0.86954159"
                           y3="0.77564"
                           yFract="0.17533418"
                           z3="6.37486"
                           zFract="0.37856423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.32132"
                           xFract="0.42673066"
                           y3="4.33208"
                           yFract="0.97926592"
                           z3="16.78799"
                           zFract="0.9969368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36423"
                           xFract="0.61983504"
                           y3="1.38909"
                           yFract="0.3140041"
                           z3="2.15563"
                           zFract="0.12800978"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.70823"
                           xFract="0.57066394"
                           y3="0.35822"
                           yFract="0.08097617"
                           z3="12.58779"
                           zFract="0.74751243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.05899"
                           xFract="0.89012147"
                           y3="0.84507"
                           yFract="0.19102883"
                           z3="14.69063"
                           zFract="0.87238733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05907"
                           xFract="0.49376284"
                           y3="4.2663"
                           yFract="0.96439645"
                           z3="8.35273"
                           zFract="0.49601792"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7342"
                           xFract="0.71626868"
                           y3="1.60149"
                           yFract="0.36201716"
                           z3="10.39678"
                           zFract="0.61740164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3622"
                           xFract="0.51778773"
                           y3="2.22178"
                           yFract="0.50223332"
                           z3="4.25133"
                           zFract="0.25246068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61514"
                           xFract="0.83149014"
                           y3="2.82714"
                           yFract="0.63907512"
                           z3="6.36618"
                           zFract="0.37804878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.87428"
                           xFract="0.41050651"
                           y3="2.1177"
                           yFract="0.47870594"
                           z3="0.1563"
                           zFract="0.00928171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12818"
                           xFract="0.60980897"
                           y3="3.44128"
                           yFract="0.77790105"
                           z3="2.18506"
                           zFract="0.12975745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.40123"
                           xFract="0.55047027"
                           y3="2.44334"
                           yFract="0.55231693"
                           z3="12.60971"
                           zFract="0.74881412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.63117"
                           xFract="0.8788482"
                           y3="3.21838"
                           yFract="0.72751487"
                           z3="14.80158"
                           zFract="0.87897597"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34419"
                           xFract="0.5060835"
                           y3="2.14942"
                           yFract="0.48587635"
                           z3="8.36439"
                           zFract="0.49671034"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35623"
                           xFract="0.68352092"
                           y3="3.69846"
                           yFract="0.83603659"
                           z3="10.44383"
                           zFract="0.62019566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s4;s2s9;;s4s9;s5s8;s6;s8s10;s8s13s15;s1s9;s2;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s7s10s18s25;s3s4s20;s3s4s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.55411"
                           xFract="0.98563075"
                           y3="4.29662"
                           yFract="0.97125083"
                           z3="4.3678"
                           zFract="0.25937712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32692"
                           xFract="0.32205688"
                           y3="0.55114"
                           yFract="0.1245854"
                           z3="6.39688"
                           zFract="0.37987187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.18898"
                           xFract="0.9160545"
                           y3="4.31346"
                           yFract="0.97505743"
                           z3="0.02908"
                           zFract="0.00172688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29737"
                           xFract="0.08952506"
                           y3="1.30714"
                           yFract="0.29547872"
                           z3="2.07917"
                           zFract="0.12346928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11285"
                           xFract="0.04634951"
                           y3="0.21462"
                           yFract="0.04851484"
                           z3="12.57678"
                           zFract="0.74685861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45271"
                           xFract="0.38706487"
                           y3="0.90843"
                           yFract="0.20535078"
                           z3="14.68896"
                           zFract="0.87228816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.46137"
                           xFract="0.00018441"
                           y3="4.26484"
                           yFract="0.96406586"
                           z3="8.42876"
                           zFract="0.50053288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02341"
                           xFract="0.16545664"
                           y3="1.50444"
                           yFract="0.34007842"
                           z3="10.46906"
                           zFract="0.62169391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.8769"
                           xFract="0.99919539"
                           y3="2.1255"
                           yFract="0.48046979"
                           z3="4.26592"
                           zFract="0.25332709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13802"
                           xFract="0.33837763"
                           y3="2.75477"
                           yFract="0.62271535"
                           z3="6.38383"
                           zFract="0.37909691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.45198"
                           xFract="0.90768446"
                           y3="2.05183"
                           yFract="0.46381661"
                           z3="16.80178"
                           zFract="0.99775571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56852"
                           xFract="0.0881912"
                           y3="3.49703"
                           yFract="0.79050273"
                           z3="2.20749"
                           zFract="0.13108943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.16008"
                           xFract="0.04947414"
                           y3="2.44704"
                           yFract="0.55315275"
                           z3="12.46882"
                           zFract="0.74044752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15811"
                           xFract="0.39840943"
                           y3="3.25111"
                           yFract="0.73491293"
                           z3="14.68567"
                           zFract="0.87209278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.23526"
                           xFract="0.00884779"
                           y3="2.21781"
                           yFract="0.50133533"
                           z3="8.38868"
                           zFract="0.49815278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.1297"
                           xFract="0.21254784"
                           y3="3.83723"
                           yFract="0.86740498"
                           z3="10.47156"
                           zFract="0.62184237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02543"
                           xFract="0.50242214"
                           y3="4.40118"
                           yFract="0.99488605"
                           z3="4.18626"
                           zFract="0.24859657"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99569"
                           xFract="0.87091979"
                           y3="0.78482"
                           yFract="0.17740932"
                           z3="6.37315"
                           zFract="0.37846269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.31344"
                           xFract="0.42930295"
                           y3="4.34119"
                           yFract="0.98132524"
                           z3="16.78778"
                           zFract="0.99692433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36656"
                           xFract="0.61838331"
                           y3="1.37221"
                           yFract="0.31018837"
                           z3="2.15344"
                           zFract="0.12787973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.69339"
                           xFract="0.56700944"
                           y3="0.35159"
                           yFract="0.07947746"
                           z3="12.59306"
                           zFract="0.74782538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07241"
                           xFract="0.89447792"
                           y3="0.86037"
                           yFract="0.1944874"
                           z3="14.68847"
                           zFract="0.87225906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0692"
                           xFract="0.49641618"
                           y3="4.27223"
                           yFract="0.96573693"
                           z3="8.3543"
                           zFract="0.49611116"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74017"
                           xFract="0.71743626"
                           y3="1.60148"
                           yFract="0.3620149"
                           z3="10.40351"
                           zFract="0.6178013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.35469"
                           xFract="0.51660575"
                           y3="2.22433"
                           yFract="0.50280974"
                           z3="4.25166"
                           zFract="0.25248028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61229"
                           xFract="0.83029588"
                           y3="2.82151"
                           yFract="0.63780246"
                           z3="6.36779"
                           zFract="0.37814439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.89127"
                           xFract="0.41474128"
                           y3="2.12574"
                           yFract="0.48052339"
                           z3="0.15225"
                           zFract="0.0090412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1185"
                           xFract="0.60640395"
                           y3="3.42792"
                           yFract="0.77488102"
                           z3="2.18926"
                           zFract="0.13000686"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.38894"
                           xFract="0.54800442"
                           y3="2.44281"
                           yFract="0.55219712"
                           z3="12.61276"
                           zFract="0.74899524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.64221"
                           xFract="0.88022957"
                           y3="3.21148"
                           yFract="0.72595513"
                           z3="14.79244"
                           zFract="0.8784332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35199"
                           xFract="0.50797328"
                           y3="2.15263"
                           yFract="0.48660197"
                           z3="8.3696"
                           zFract="0.49701973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36296"
                           xFract="0.68432981"
                           y3="3.69396"
                           yFract="0.83501937"
                           z3="10.44718"
                           zFract="0.62039459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6;s7s8s10;s7s8s13s15;s1;s2s9;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54603"
                           xFract="0.98481415"
                           y3="4.30339"
                           yFract="0.97278119"
                           z3="4.36913"
                           zFract="0.25945611"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31502"
                           xFract="0.31926839"
                           y3="0.54708"
                           yFract="0.12366764"
                           z3="6.39264"
                           zFract="0.37962008"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.19613"
                           xFract="0.91843188"
                           y3="4.32211"
                           yFract="0.97701276"
                           z3="0.03343"
                           zFract="0.0019852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30526"
                           xFract="0.0874097"
                           y3="1.30209"
                           yFract="0.29433717"
                           z3="2.07612"
                           zFract="0.12328816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10108"
                           xFract="0.04354917"
                           y3="0.21023"
                           yFract="0.04752248"
                           z3="12.5826"
                           zFract="0.74720422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4564"
                           xFract="0.38879882"
                           y3="0.91738"
                           yFract="0.20737392"
                           z3="14.68616"
                           zFract="0.87212188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.45287"
                           xFract="0.00174443"
                           y3="4.26392"
                           yFract="0.9638579"
                           z3="8.43167"
                           zFract="0.50070569"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0195"
                           xFract="0.16426674"
                           y3="1.48714"
                           yFract="0.33616776"
                           z3="10.47025"
                           zFract="0.62176458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87485"
                           xFract="0.99831824"
                           y3="2.12129"
                           yFract="0.47951812"
                           z3="4.26432"
                           zFract="0.25323208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13246"
                           xFract="0.33747454"
                           y3="2.75641"
                           yFract="0.62308607"
                           z3="6.37812"
                           zFract="0.37875782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.45638"
                           xFract="0.90859556"
                           y3="2.05227"
                           yFract="0.46391607"
                           z3="16.80833"
                           zFract="0.99814467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57006"
                           xFract="0.08764332"
                           y3="3.49485"
                           yFract="0.79000994"
                           z3="2.19418"
                           zFract="0.13029903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.1704"
                           xFract="0.04759173"
                           y3="2.44826"
                           yFract="0.55342853"
                           z3="12.4750"
                           zFract="0.74081451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15643"
                           xFract="0.39797204"
                           y3="3.25015"
                           yFract="0.73469593"
                           z3="14.67977"
                           zFract="0.87174242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.23093"
                           xFract="0.01066069"
                           y3="2.22635"
                           yFract="0.50326579"
                           z3="8.38837"
                           zFract="0.49813437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.12335"
                           xFract="0.214286"
                           y3="3.84161"
                           yFract="0.86839508"
                           z3="10.47031"
                           zFract="0.62176814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01473"
                           xFract="0.50073548"
                           y3="4.40479"
                           yFract="0.99570208"
                           z3="4.18424"
                           zFract="0.24847661"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99629"
                           xFract="0.87191433"
                           y3="0.79258"
                           yFract="0.17916346"
                           z3="6.37136"
                           zFract="0.37835639"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.30587"
                           xFract="0.43181455"
                           y3="4.3503"
                           yFract="0.98338456"
                           z3="16.78859"
                           zFract="0.99697243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36856"
                           xFract="0.61667032"
                           y3="1.35359"
                           yFract="0.30597933"
                           z3="2.1508"
                           zFract="0.12772295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.67804"
                           xFract="0.56311381"
                           y3="0.34371"
                           yFract="0.07769618"
                           z3="12.59818"
                           zFract="0.74812943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.08553"
                           xFract="0.8990096"
                           y3="0.87774"
                           yFract="0.19841389"
                           z3="14.68608"
                           zFract="0.87211713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08017"
                           xFract="0.49937863"
                           y3="4.27944"
                           yFract="0.96736675"
                           z3="8.3562"
                           zFract="0.49622399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74487"
                           xFract="0.71831115"
                           y3="1.60108"
                           yFract="0.36192449"
                           z3="10.41096"
                           zFract="0.61824371"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.34625"
                           xFract="0.51510947"
                           y3="2.22571"
                           yFract="0.50312169"
                           z3="4.25245"
                           zFract="0.25252719"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60938"
                           xFract="0.82908762"
                           y3="2.81586"
                           yFract="0.63652528"
                           z3="6.36904"
                           zFract="0.37821862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.90906"
                           xFract="0.41913266"
                           y3="2.13378"
                           yFract="0.48234083"
                           z3="0.14678"
                           zFract="0.00871637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10753"
                           xFract="0.60284698"
                           y3="3.41545"
                           yFract="0.77206217"
                           z3="2.19324"
                           zFract="0.13024321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.37611"
                           xFract="0.5454385"
                           y3="2.44233"
                           yFract="0.55208861"
                           z3="12.61581"
                           zFract="0.74917636"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.65442"
                           xFract="0.88166818"
                           y3="3.20306"
                           yFract="0.72405179"
                           z3="14.78208"
                           zFract="0.87781799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35987"
                           xFract="0.50978717"
                           y3="2.15503"
                           yFract="0.48714449"
                           z3="8.3758"
                           zFract="0.49738791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36981"
                           xFract="0.68516331"
                           y3="3.68947"
                           yFract="0.83400441"
                           z3="10.45116"
                           zFract="0.62063094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6;s7s8s10;s7s8s13s15;s1;s9;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.5381"
                           xFract="0.98413881"
                           y3="4.31115"
                           yFract="0.97453533"
                           z3="4.36967"
                           zFract="0.25948817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30376"
                           xFract="0.31662216"
                           y3="0.54317"
                           yFract="0.12278378"
                           z3="6.38763"
                           zFract="0.37932257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.20395"
                           xFract="0.92095625"
                           y3="4.3309"
                           yFract="0.97899974"
                           z3="0.03828"
                           zFract="0.00227322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31284"
                           xFract="0.08530417"
                           y3="1.29659"
                           yFract="0.29309389"
                           z3="2.07375"
                           zFract="0.12314742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08921"
                           xFract="0.04069423"
                           y3="0.20553"
                           yFract="0.04646004"
                           z3="12.58857"
                           zFract="0.74755875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46002"
                           xFract="0.39064452"
                           y3="0.92744"
                           yFract="0.20964799"
                           z3="14.68347"
                           zFract="0.87196214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.44468"
                           xFract="0.00339408"
                           y3="4.26433"
                           yFract="0.96395058"
                           z3="8.43461"
                           zFract="0.50088028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0140"
                           xFract="0.16337003"
                           y3="1.46968"
                           yFract="0.33222093"
                           z3="10.47132"
                           zFract="0.62182812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87294"
                           xFract="0.99748545"
                           y3="2.11723"
                           yFract="0.47860036"
                           z3="4.26257"
                           zFract="0.25312815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12675"
                           xFract="0.33672406"
                           y3="2.75966"
                           yFract="0.62382073"
                           z3="6.37134"
                           zFract="0.3783552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.46127"
                           xFract="0.90968734"
                           y3="2.05346"
                           yFract="0.46418507"
                           z3="16.81527"
                           zFract="0.9985568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57063"
                           xFract="0.0873622"
                           y3="3.49335"
                           yFract="0.78967087"
                           z3="2.17999"
                           zFract="0.12945637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.18079"
                           xFract="0.04573067"
                           y3="2.44979"
                           yFract="0.55377438"
                           z3="12.48244"
                           zFract="0.74125633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15444"
                           xFract="0.39733042"
                           y3="3.24792"
                           yFract="0.73419183"
                           z3="14.67354"
                           zFract="0.87137246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.22588"
                           xFract="0.01252186"
                           y3="2.23407"
                           yFract="0.5050109"
                           z3="8.38822"
                           zFract="0.49812546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.11695"
                           xFract="0.21605203"
                           y3="3.84615"
                           yFract="0.86942135"
                           z3="10.46934"
                           zFract="0.62171054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00341"
                           xFract="0.49890144"
                           y3="4.40817"
                           yFract="0.99646613"
                           z3="4.18284"
                           zFract="0.24839347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99564"
                           xFract="0.87248897"
                           y3="0.79879"
                           yFract="0.18056723"
                           z3="6.36956"
                           zFract="0.3782495"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.29862"
                           xFract="0.4342522"
                           y3="4.35931"
                           yFract="0.98542127"
                           z3="16.79037"
                           zFract="0.99707814"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37017"
                           xFract="0.61469787"
                           y3="1.33335"
                           yFract="0.30140408"
                           z3="2.14773"
                           zFract="0.12754065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.66223"
                           xFract="0.55899137"
                           y3="0.33462"
                           yFract="0.07564139"
                           z3="12.60311"
                           zFract="0.74842219"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.09829"
                           xFract="0.90368668"
                           y3="0.89702"
                           yFract="0.20277213"
                           z3="14.68354"
                           zFract="0.8719663"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09198"
                           xFract="0.50265245"
                           y3="4.28795"
                           yFract="0.96929044"
                           z3="8.35837"
                           zFract="0.49635285"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74829"
                           xFract="0.71889024"
                           y3="1.60028"
                           yFract="0.36174365"
                           z3="10.41909"
                           zFract="0.6187265"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33693"
                           xFract="0.51330641"
                           y3="2.2259"
                           yFract="0.50316464"
                           z3="4.25368"
                           zFract="0.25260023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60636"
                           xFract="0.82786121"
                           y3="2.81024"
                           yFract="0.63525488"
                           z3="6.36988"
                           zFract="0.3782685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.92755"
                           xFract="0.42365768"
                           y3="2.14179"
                           yFract="0.48415149"
                           z3="0.1399"
                           zFract="0.00830781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09534"
                           xFract="0.59915517"
                           y3="3.4039"
                           yFract="0.7694513"
                           z3="2.19695"
                           zFract="0.13046352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.36274"
                           xFract="0.54276913"
                           y3="2.44187"
                           yFract="0.55198463"
                           z3="12.61883"
                           zFract="0.7493557"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.6677"
                           xFract="0.88316369"
                           y3="3.19329"
                           yFract="0.72184329"
                           z3="14.7706"
                           zFract="0.87713626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.36773"
                           xFract="0.51150107"
                           y3="2.15658"
                           yFract="0.48749487"
                           z3="8.38292"
                           zFract="0.49781073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37676"
                           xFract="0.6860164"
                           y3="3.68498"
                           yFract="0.83298945"
                           z3="10.45577"
                           zFract="0.6209047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6s13;s7s8s10;s7s8s13s15;s1;s9;s14;s4;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53034"
                           xFract="0.98359509"
                           y3="4.31978"
                           yFract="0.97648614"
                           z3="4.36931"
                           zFract="0.25946679"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29325"
                           xFract="0.31414421"
                           y3="0.53945"
                           yFract="0.12194287"
                           z3="6.38194"
                           zFract="0.37898467"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.21248"
                           xFract="0.92362753"
                           y3="4.33976"
                           yFract="0.98100255"
                           z3="0.04347"
                           zFract="0.00258142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3200"
                           xFract="0.08322999"
                           y3="1.29064"
                           yFract="0.2917489"
                           z3="2.07207"
                           zFract="0.12304766"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07726"
                           xFract="0.03778971"
                           y3="0.20053"
                           yFract="0.04532979"
                           z3="12.59465"
                           zFract="0.7479198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46359"
                           xFract="0.39259798"
                           y3="0.93854"
                           yFract="0.21215714"
                           z3="14.68096"
                           zFract="0.87181308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.43686"
                           xFract="0.00513067"
                           y3="4.26615"
                           yFract="0.96436199"
                           z3="8.43755"
                           zFract="0.50105487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00694"
                           xFract="0.1627821"
                           y3="1.45225"
                           yFract="0.32828088"
                           z3="10.47228"
                           zFract="0.62188513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87108"
                           xFract="0.9966907"
                           y3="2.11342"
                           yFract="0.47773911"
                           z3="4.26062"
                           zFract="0.25301236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12098"
                           xFract="0.33615284"
                           y3="2.7646"
                           yFract="0.62493742"
                           z3="6.36357"
                           zFract="0.37789379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.4667"
                           xFract="0.9109764"
                           y3="2.05546"
                           yFract="0.46463717"
                           z3="16.82254"
                           zFract="0.99898852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57033"
                           xFract="0.08732373"
                           y3="3.49249"
                           yFract="0.78947646"
                           z3="2.16503"
                           zFract="0.12856799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.19126"
                           xFract="0.04388219"
                           y3="2.45157"
                           yFract="0.55417675"
                           z3="12.49109"
                           zFract="0.74177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15224"
                           xFract="0.39651997"
                           y3="3.24456"
                           yFract="0.73343231"
                           z3="14.66708"
                           zFract="0.87098884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.22003"
                           xFract="0.01443904"
                           y3="2.2409"
                           yFract="0.50655482"
                           z3="8.38831"
                           zFract="0.4981308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.11047"
                           xFract="0.21783711"
                           y3="3.85072"
                           yFract="0.8704544"
                           z3="10.46869"
                           zFract="0.62167194"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00852"
                           xFract="0.49691522"
                           y3="4.41126"
                           yFract="0.99716462"
                           z3="4.18213"
                           zFract="0.24835131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99365"
                           xFract="0.8726114"
                           y3="0.80332"
                           yFract="0.18159124"
                           z3="6.36779"
                           zFract="0.37814439"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.29169"
                           xFract="0.43660573"
                           y3="4.36813"
                           yFract="0.98741503"
                           z3="16.79304"
                           zFract="0.99723669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37129"
                           xFract="0.61246335"
                           y3="1.31164"
                           yFract="0.29649654"
                           z3="2.14426"
                           zFract="0.12733458"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.64603"
                           xFract="0.55466486"
                           y3="0.3244"
                           yFract="0.07333115"
                           z3="12.60781"
                           zFract="0.74870129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.11062"
                           xFract="0.9084706"
                           y3="0.91799"
                           yFract="0.2075124"
                           z3="14.68089"
                           zFract="0.87180893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10461"
                           xFract="0.50623148"
                           y3="4.29774"
                           yFract="0.97150347"
                           z3="8.36076"
                           zFract="0.49649478"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75049"
                           xFract="0.71918643"
                           y3="1.59909"
                           yFract="0.36147465"
                           z3="10.42789"
                           zFract="0.61924908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3268"
                           xFract="0.5112069"
                           y3="2.22487"
                           yFract="0.5029318"
                           z3="4.25536"
                           zFract="0.2527"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60319"
                           xFract="0.82661334"
                           y3="2.80469"
                           yFract="0.6340003"
                           z3="6.37028"
                           zFract="0.37829225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.94663"
                           xFract="0.42829255"
                           y3="2.14975"
                           yFract="0.48595085"
                           z3="0.13166"
                           zFract="0.00781849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08202"
                           xFract="0.59534726"
                           y3="3.39328"
                           yFract="0.76705064"
                           z3="2.20034"
                           zFract="0.13066483"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.34885"
                           xFract="0.53999571"
                           y3="2.44139"
                           yFract="0.55187612"
                           z3="12.62177"
                           zFract="0.74953029"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.68194"
                           xFract="0.88471375"
                           y3="3.18234"
                           yFract="0.71936804"
                           z3="14.75811"
                           zFract="0.87639455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.37549"
                           xFract="0.51309819"
                           y3="2.15727"
                           yFract="0.48765084"
                           z3="8.39091"
                           zFract="0.4982852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38373"
                           xFract="0.68687"
                           y3="3.68046"
                           yFract="0.8319677"
                           z3="10.46102"
                           zFract="0.62121647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6s13;s7s8s10;s7s8s13s15;s1;s9;s14;;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52276"
                           xFract="0.98316571"
                           y3="4.32911"
                           yFract="0.97859518"
                           z3="4.36798"
                           zFract="0.25938781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28361"
                           xFract="0.31186258"
                           y3="0.53596"
                           yFract="0.12115396"
                           z3="6.37565"
                           zFract="0.37861115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.2217"
                           xFract="0.92643275"
                           y3="4.34861"
                           yFract="0.98300309"
                           z3="0.04883"
                           zFract="0.00289972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32662"
                           xFract="0.08121632"
                           y3="1.28429"
                           yFract="0.29031348"
                           z3="2.07107"
                           zFract="0.12298827"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06523"
                           xFract="0.03483789"
                           y3="0.19525"
                           yFract="0.04413625"
                           z3="12.60079"
                           zFract="0.74828442"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46715"
                           xFract="0.39465346"
                           y3="0.95056"
                           yFract="0.21487426"
                           z3="14.6787"
                           zFract="0.87167888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42946"
                           xFract="0.00694779"
                           y3="4.26941"
                           yFract="0.96509892"
                           z3="8.44044"
                           zFract="0.50122649"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0016"
                           xFract="0.16250877"
                           y3="1.43504"
                           yFract="0.32439056"
                           z3="10.47317"
                           zFract="0.62193798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86919"
                           xFract="0.99592964"
                           y3="2.10996"
                           yFract="0.47695698"
                           z3="4.25842"
                           zFract="0.25288171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11521"
                           xFract="0.33577602"
                           y3="2.77126"
                           yFract="0.62644291"
                           z3="6.35492"
                           zFract="0.37738012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.47275"
                           xFract="0.91248855"
                           y3="2.05836"
                           yFract="0.46529272"
                           z3="16.83007"
                           zFract="0.99943568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56925"
                           xFract="0.08750125"
                           y3="3.49219"
                           yFract="0.78940865"
                           z3="2.14942"
                           zFract="0.127641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.20179"
                           xFract="0.04204119"
                           y3="2.45352"
                           yFract="0.55461754"
                           z3="12.50084"
                           zFract="0.74234899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14992"
                           xFract="0.39557866"
                           y3="3.24025"
                           yFract="0.73245803"
                           z3="14.66051"
                           zFract="0.87059868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.21335"
                           xFract="0.01641134"
                           y3="2.24678"
                           yFract="0.50788399"
                           z3="8.38868"
                           zFract="0.49815278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.10389"
                           xFract="0.21963046"
                           y3="3.85519"
                           yFract="0.87146484"
                           z3="10.46841"
                           zFract="0.62165531"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02102"
                           xFract="0.49477785"
                           y3="4.4140"
                           yFract="0.99778399"
                           z3="4.18214"
                           zFract="0.2483519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99028"
                           xFract="0.87226362"
                           y3="0.80608"
                           yFract="0.18221514"
                           z3="6.3661"
                           zFract="0.37804403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.2851"
                           xFract="0.43885766"
                           y3="4.37664"
                           yFract="0.98933871"
                           z3="16.7965"
                           zFract="0.99744216"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37183"
                           xFract="0.6099774"
                           y3="1.28871"
                           yFract="0.29131321"
                           z3="2.14041"
                           zFract="0.12710596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.62953"
                           xFract="0.55015982"
                           y3="0.31312"
                           yFract="0.07078131"
                           z3="12.61224"
                           zFract="0.74896436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12243"
                           xFract="0.91331321"
                           y3="0.94038"
                           yFract="0.21257366"
                           z3="14.67822"
                           zFract="0.87165037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11802"
                           xFract="0.51010448"
                           y3="4.30878"
                           yFract="0.97399906"
                           z3="8.36332"
                           zFract="0.4966468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75152"
                           xFract="0.71921062"
                           y3="1.59752"
                           yFract="0.36111975"
                           z3="10.43732"
                           zFract="0.61980907"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31597"
                           xFract="0.50883472"
                           y3="2.22264"
                           yFract="0.50242771"
                           z3="4.25746"
                           zFract="0.2528247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59983"
                           xFract="0.82534185"
                           y3="2.79926"
                           yFract="0.63277285"
                           z3="6.37022"
                           zFract="0.37828869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.96616"
                           xFract="0.43300535"
                           y3="2.15762"
                           yFract="0.48772987"
                           z3="0.1221"
                           zFract="0.00725078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06772"
                           xFract="0.591456"
                           y3="3.38362"
                           yFract="0.764867"
                           z3="2.20338"
                           zFract="0.13084536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.33449"
                           xFract="0.53712123"
                           y3="2.44083"
                           yFract="0.55174953"
                           z3="12.62456"
                           zFract="0.74969597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.69698"
                           xFract="0.88631532"
                           y3="3.17046"
                           yFract="0.71668257"
                           z3="14.74478"
                           zFract="0.87560297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.38307"
                           xFract="0.514564"
                           y3="2.15711"
                           yFract="0.48761468"
                           z3="8.39965"
                           zFract="0.49880422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39068"
                           xFract="0.68771631"
                           y3="3.67591"
                           yFract="0.83093918"
                           z3="10.46688"
                           zFract="0.62156446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6s13;s7s8s10;s7s8s13s15;s1;s9;s14;;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.51537"
                           xFract="0.98283457"
                           y3="4.33898"
                           yFract="0.98082629"
                           z3="4.36561"
                           zFract="0.25924707"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27494"
                           xFract="0.30980475"
                           y3="0.53277"
                           yFract="0.12043286"
                           z3="6.36885"
                           zFract="0.37820734"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.23162"
                           xFract="0.92936371"
                           y3="4.35736"
                           yFract="0.98498103"
                           z3="0.05418"
                           zFract="0.00321742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3326"
                           xFract="0.07928612"
                           y3="1.27757"
                           yFract="0.28879442"
                           z3="2.07078"
                           zFract="0.12297105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05315"
                           xFract="0.03185028"
                           y3="0.18974"
                           yFract="0.04289071"
                           z3="12.60693"
                           zFract="0.74864903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47071"
                           xFract="0.39679598"
                           y3="0.96335"
                           yFract="0.21776544"
                           z3="14.67676"
                           zFract="0.87156367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42252"
                           xFract="0.00883987"
                           y3="4.27413"
                           yFract="0.96616587"
                           z3="8.44323"
                           zFract="0.50139217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01152"
                           xFract="0.16255533"
                           y3="1.41827"
                           yFract="0.32059971"
                           z3="10.47401"
                           zFract="0.62198786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86717"
                           xFract="0.99519512"
                           y3="2.10696"
                           yFract="0.47627883"
                           z3="4.25592"
                           zFract="0.25273325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10952"
                           xFract="0.33560927"
                           y3="2.77964"
                           yFract="0.6283372"
                           z3="6.34556"
                           zFract="0.37682428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.47947"
                           xFract="0.91423923"
                           y3="2.06221"
                           yFract="0.46616301"
                           z3="16.83779"
                           zFract="0.99989412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56753"
                           xFract="0.08786057"
                           y3="3.49239"
                           yFract="0.78945386"
                           z3="2.13331"
                           zFract="0.12668433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.21236"
                           xFract="0.0402014"
                           y3="2.45555"
                           yFract="0.55507642"
                           z3="12.51154"
                           zFract="0.7429844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14758"
                           xFract="0.39454414"
                           y3="3.23515"
                           yFract="0.73130518"
                           z3="14.65398"
                           zFract="0.87021091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.2058"
                           xFract="0.01844319"
                           y3="2.25168"
                           yFract="0.50899164"
                           z3="8.38939"
                           zFract="0.49819494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.09717"
                           xFract="0.22142184"
                           y3="3.8594"
                           yFract="0.87241651"
                           z3="10.46853"
                           zFract="0.62166244"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03402"
                           xFract="0.49249625"
                           y3="4.41633"
                           yFract="0.99831069"
                           z3="4.18291"
                           zFract="0.24839763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.98549"
                           xFract="0.87143102"
                           y3="0.80701"
                           yFract="0.18242536"
                           z3="6.36454"
                           zFract="0.37795139"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.27885"
                           xFract="0.44099444"
                           y3="4.38472"
                           yFract="0.9911652"
                           z3="16.80065"
                           zFract="0.9976886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3717"
                           xFract="0.60725065"
                           y3="1.26481"
                           yFract="0.28591062"
                           z3="2.13623"
                           zFract="0.12685773"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.61286"
                           xFract="0.54551751"
                           y3="0.30092"
                           yFract="0.06802349"
                           z3="12.61637"
                           zFract="0.74920962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13361"
                           xFract="0.91815908"
                           y3="0.96389"
                           yFract="0.21788809"
                           z3="14.67559"
                           zFract="0.87149419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13212"
                           xFract="0.5142448"
                           y3="4.32099"
                           yFract="0.97675913"
                           z3="8.3660"
                           zFract="0.49680595"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75147"
                           xFract="0.71898156"
                           y3="1.59558"
                           yFract="0.36068121"
                           z3="10.44731"
                           zFract="0.62040231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30454"
                           xFract="0.50621171"
                           y3="2.21923"
                           yFract="0.50165688"
                           z3="4.25994"
                           zFract="0.25297197"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59624"
                           xFract="0.8240468"
                           y3="2.79402"
                           yFract="0.63158835"
                           z3="6.36967"
                           zFract="0.37825603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.9860"
                           xFract="0.43776752"
                           y3="2.16539"
                           yFract="0.48948628"
                           z3="0.11131"
                           zFract="0.00661003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0526"
                           xFract="0.58751046"
                           y3="3.3749"
                           yFract="0.76289584"
                           z3="2.20601"
                           zFract="0.13100154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.31974"
                           xFract="0.53415684"
                           y3="2.44015"
                           yFract="0.55159581"
                           z3="12.62713"
                           zFract="0.74984859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.71266"
                           xFract="0.88796305"
                           y3="3.15788"
                           yFract="0.71383887"
                           z3="14.73078"
                           zFract="0.87477159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.39039"
                           xFract="0.51588398"
                           y3="2.15611"
                           yFract="0.48738863"
                           z3="8.40903"
                           zFract="0.49936124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39753"
                           xFract="0.68853964"
                           y3="3.67133"
                           yFract="0.82990387"
                           z3="10.47333"
                           zFract="0.62194748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a22" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;s4;s5s8;s6s13;s7s8s10;s7s8s13s15;s1;s9;s14;;s5s6;s6s11s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s11s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.50817"
                           xFract="0.98257679"
                           y3="4.34917"
                           yFract="0.98312974"
                           z3="4.36216"
                           zFract="0.2590422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26732"
                           xFract="0.30799203"
                           y3="0.52993"
                           yFract="0.11979087"
                           z3="6.36167"
                           zFract="0.37778096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.24218"
                           xFract="0.93239848"
                           y3="4.36592"
                           yFract="0.98691602"
                           z3="0.05933"
                           zFract="0.00352325"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33784"
                           xFract="0.07746687"
                           y3="1.27055"
                           yFract="0.28720755"
                           z3="2.07119"
                           zFract="0.1229954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04106"
                           xFract="0.02883698"
                           y3="0.18402"
                           yFract="0.0415977"
                           z3="12.61302"
                           zFract="0.74901068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47431"
                           xFract="0.39901527"
                           y3="0.97675"
                           yFract="0.22079451"
                           z3="14.67521"
                           zFract="0.87147163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41607"
                           xFract="0.01079427"
                           y3="4.28025"
                           yFract="0.9675493"
                           z3="8.44586"
                           zFract="0.50154835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02267"
                           xFract="0.16291953"
                           y3="1.40218"
                           yFract="0.31696257"
                           z3="10.47483"
                           zFract="0.62203656"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86494"
                           xFract="0.99448052"
                           y3="2.1045"
                           yFract="0.47572274"
                           z3="4.2531"
                           zFract="0.25256579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10394"
                           xFract="0.3356528"
                           y3="2.78969"
                           yFract="0.630609"
                           z3="6.33562"
                           zFract="0.37623401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.48688"
                           xFract="0.91623576"
                           y3="2.06704"
                           yFract="0.46725483"
                           z3="0.00602"
                           zFract="0.00035749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5653"
                           xFract="0.08836607"
                           y3="3.4930"
                           yFract="0.78959175"
                           z3="2.11687"
                           zFract="0.12570806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.22294"
                           xFract="0.03835852"
                           y3="2.45757"
                           yFract="0.55553304"
                           z3="12.52303"
                           zFract="0.74366672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14535"
                           xFract="0.39347013"
                           y3="3.22951"
                           yFract="0.73003025"
                           z3="14.64765"
                           zFract="0.86983501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.19738"
                           xFract="0.02053232"
                           y3="2.25558"
                           yFract="0.50987324"
                           z3="8.39047"
                           zFract="0.49825907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.09031"
                           xFract="0.22319089"
                           y3="3.86317"
                           yFract="0.87326872"
                           z3="10.46909"
                           zFract="0.6216957"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04744"
                           xFract="0.49007932"
                           y3="4.41819"
                           yFract="0.99873114"
                           z3="4.18449"
                           zFract="0.24849146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9793"
                           xFract="0.87011638"
                           y3="0.8061"
                           yFract="0.18221965"
                           z3="6.36314"
                           zFract="0.37786825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.27293"
                           xFract="0.44300444"
                           y3="4.39225"
                           yFract="0.99286735"
                           z3="16.80534"
                           zFract="0.99796712"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37084"
                           xFract="0.60430865"
                           y3="1.24027"
                           yFract="0.28036336"
                           z3="2.13175"
                           zFract="0.12659169"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.59616"
                           xFract="0.54078005"
                           y3="0.28793"
                           yFract="0.0650871"
                           z3="12.62015"
                           zFract="0.74943409"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14407"
                           xFract="0.9229499"
                           y3="0.98816"
                           yFract="0.22337433"
                           z3="14.67311"
                           zFract="0.87134692"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1468"
                           xFract="0.51861847"
                           y3="4.33426"
                           yFract="0.97975882"
                           z3="8.36875"
                           zFract="0.49696925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75047"
                           xFract="0.71852697"
                           y3="1.59329"
                           yFract="0.36016356"
                           z3="10.45781"
                           zFract="0.62102585"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29267"
                           xFract="0.50337372"
                           y3="2.21468"
                           yFract="0.50062835"
                           z3="4.26274"
                           zFract="0.25313825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59241"
                           xFract="0.82273415"
                           y3="2.78904"
                           yFract="0.63046262"
                           z3="6.36866"
                           zFract="0.37819605"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.00594"
                           xFract="0.44253346"
                           y3="2.17302"
                           yFract="0.49121105"
                           z3="0.09938"
                           zFract="0.00590157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03684"
                           xFract="0.583547"
                           y3="3.36713"
                           yFract="0.76113943"
                           z3="2.20819"
                           zFract="0.131131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3047"
                           xFract="0.53111421"
                           y3="2.43928"
                           yFract="0.55139914"
                           z3="12.62942"
                           zFract="0.74998458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.72875"
                           xFract="0.88964584"
                           y3="3.1449"
                           yFract="0.71090475"
                           z3="14.71631"
                           zFract="0.87391231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.39735"
                           xFract="0.51704531"
                           y3="2.15433"
                           yFract="0.48698626"
                           z3="8.41892"
                           zFract="0.49994855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.40423"
                           xFract="0.68933135"
                           y3="3.66673"
                           yFract="0.82886404"
                           z3="10.48031"
                           zFract="0.62236198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5s8;s6s13;s7s8s10;s7s13s15;s1;s9;s14;s11;s5s6;s6s21;s7s10s15s16;s21;s1s9s10s17s20;s1s2s9s10s18s25;s3s4s11s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.50116"
                           xFract="0.98236864"
                           y3="4.35947"
                           yFract="0.98545805"
                           z3="4.35759"
                           zFract="0.25877081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26082"
                           xFract="0.30644604"
                           y3="0.52751"
                           yFract="0.11924383"
                           z3="6.35422"
                           zFract="0.37733855"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.25334"
                           xFract="0.9355202"
                           y3="4.37421"
                           yFract="0.98878997"
                           z3="0.0641"
                           zFract="0.00380651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34224"
                           xFract="0.07578607"
                           y3="1.2633"
                           yFract="0.28556869"
                           z3="2.0723"
                           zFract="0.12306132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02899"
                           xFract="0.0258129"
                           y3="0.17817"
                           yFract="0.04027531"
                           z3="12.61901"
                           zFract="0.74936639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47795"
                           xFract="0.40128421"
                           y3="0.99052"
                           yFract="0.22390721"
                           z3="14.67412"
                           zFract="0.8714069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41015"
                           xFract="0.01279636"
                           y3="4.28771"
                           yFract="0.96923563"
                           z3="8.44828"
                           zFract="0.50169206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03486"
                           xFract="0.16359244"
                           y3="1.38702"
                           yFract="0.31353566"
                           z3="10.47567"
                           zFract="0.62208644"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.8624"
                           xFract="0.9937787"
                           y3="2.10269"
                           yFract="0.47531359"
                           z3="4.24993"
                           zFract="0.25237754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09852"
                           xFract="0.33590172"
                           y3="2.80128"
                           yFract="0.63322892"
                           z3="6.32531"
                           zFract="0.37562176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.49501"
                           xFract="0.91848514"
                           y3="2.07286"
                           yFract="0.46857044"
                           z3="0.01382"
                           zFract="0.00082069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56269"
                           xFract="0.08897874"
                           y3="3.4939"
                           yFract="0.7897952"
                           z3="2.10031"
                           zFract="0.12472466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.23348"
                           xFract="0.03651103"
                           y3="2.45948"
                           yFract="0.55596479"
                           z3="12.53508"
                           zFract="0.7443823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14334"
                           xFract="0.39240414"
                           y3="3.22356"
                           yFract="0.72868526"
                           z3="14.64168"
                           zFract="0.86948048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.18812"
                           xFract="0.0226774"
                           y3="2.25852"
                           yFract="0.51053783"
                           z3="8.39197"
                           zFract="0.49834815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.08333"
                           xFract="0.22491449"
                           y3="3.86633"
                           yFract="0.87398304"
                           z3="10.47008"
                           zFract="0.62175449"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06117"
                           xFract="0.48754179"
                           y3="4.41952"
                           yFract="0.99903178"
                           z3="4.18687"
                           zFract="0.24863279"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97179"
                           xFract="0.8683365"
                           y3="0.80336"
                           yFract="0.18160028"
                           z3="6.36192"
                           zFract="0.3777958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.26734"
                           xFract="0.44487412"
                           y3="4.39911"
                           yFract="0.99441806"
                           z3="16.81041"
                           zFract="0.99826819"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3692"
                           xFract="0.60118232"
                           y3="1.21545"
                           yFract="0.2747528"
                           z3="2.12704"
                           zFract="0.12631199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.57956"
                           xFract="0.53599434"
                           y3="0.27434"
                           yFract="0.06201508"
                           z3="12.62355"
                           zFract="0.749636"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15369"
                           xFract="0.92761697"
                           y3="1.01279"
                           yFract="0.22894194"
                           z3="14.67085"
                           zFract="0.87121271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16193"
                           xFract="0.52318309"
                           y3="4.34844"
                           yFract="0.98296421"
                           z3="8.37155"
                           zFract="0.49713553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74866"
                           xFract="0.71787764"
                           y3="1.59068"
                           yFract="0.35957357"
                           z3="10.46872"
                           zFract="0.62167372"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28052"
                           xFract="0.5003645"
                           y3="2.2091"
                           yFract="0.49936699"
                           z3="4.26579"
                           zFract="0.25331937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58832"
                           xFract="0.82140565"
                           y3="2.78437"
                           yFract="0.62940697"
                           z3="6.3672"
                           zFract="0.37810935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.0258"
                           xFract="0.44726677"
                           y3="2.1805"
                           yFract="0.4929019"
                           z3="0.08646"
                           zFract="0.00513433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02066"
                           xFract="0.57960643"
                           y3="3.36029"
                           yFract="0.75959325"
                           z3="2.20988"
                           zFract="0.13123136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.28948"
                           xFract="0.52800808"
                           y3="2.43816"
                           yFract="0.55114597"
                           z3="12.63136"
                           zFract="0.75009978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.74504"
                           xFract="0.89135422"
                           y3="3.1318"
                           yFract="0.7079435"
                           z3="14.70161"
                           zFract="0.87303936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.40391"
                           xFract="0.51804923"
                           y3="2.15185"
                           yFract="0.48642566"
                           z3="8.42917"
                           zFract="0.50055723"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.41069"
                           xFract="0.69007833"
                           y3="3.66215"
                           yFract="0.82782874"
                           z3="10.48776"
                           zFract="0.62280439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5s8;s6s13;s7s8s10;s7s13s15;s1s10;s9;s14;s11;s5s6;s6s21;s7s10s15s16;s21;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s4s11s20;s3s4s12s17s20s25s27;s5s6s13s14s21;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.49434"
                           xFract="0.98218299"
                           y3="4.36964"
                           yFract="0.98775698"
                           z3="4.35191"
                           zFract="0.25843351"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25546"
                           xFract="0.3051786"
                           y3="0.52558"
                           yFract="0.11880755"
                           z3="6.34664"
                           zFract="0.37688842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.2650"
                           xFract="0.93870023"
                           y3="4.38215"
                           yFract="0.99058481"
                           z3="0.06831"
                           zFract="0.00405652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34574"
                           xFract="0.07426338"
                           y3="1.25589"
                           yFract="0.28389366"
                           z3="2.07412"
                           zFract="0.12316939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01698"
                           xFract="0.02279153"
                           y3="0.17224"
                           yFract="0.03893483"
                           z3="12.62483"
                           zFract="0.74971201"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48165"
                           xFract="0.40358298"
                           y3="1.00445"
                           yFract="0.22705609"
                           z3="14.67351"
                           zFract="0.87137067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.40475"
                           xFract="0.01483116"
                           y3="4.29636"
                           yFract="0.97119096"
                           z3="8.45042"
                           zFract="0.50181914"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04788"
                           xFract="0.16456008"
                           y3="1.37303"
                           yFract="0.31037322"
                           z3="10.47657"
                           zFract="0.62213989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.85944"
                           xFract="0.99307378"
                           y3="2.10158"
                           yFract="0.47506268"
                           z3="4.24641"
                           zFract="0.25216851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09327"
                           xFract="0.33634102"
                           y3="2.81426"
                           yFract="0.63616305"
                           z3="6.31481"
                           zFract="0.37499823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.50387"
                           xFract="0.92098366"
                           y3="2.07962"
                           yFract="0.47009854"
                           z3="0.02148"
                           zFract="0.00127557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55986"
                           xFract="0.08965708"
                           y3="3.4950"
                           yFract="0.79004385"
                           z3="2.08385"
                           zFract="0.1237472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.24392"
                           xFract="0.03465826"
                           y3="2.46117"
                           yFract="0.55634681"
                           z3="12.54747"
                           zFract="0.74511807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14167"
                           xFract="0.39140019"
                           y3="3.21757"
                           yFract="0.72733122"
                           z3="14.63625"
                           zFract="0.86915803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.17807"
                           xFract="0.02487088"
                           y3="2.26052"
                           yFract="0.51098993"
                           z3="8.39387"
                           zFract="0.49846098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.07621"
                           xFract="0.2265762"
                           y3="3.8687"
                           yFract="0.87451878"
                           z3="10.47149"
                           zFract="0.62183822"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07507"
                           xFract="0.48490543"
                           y3="4.42027"
                           yFract="0.99920131"
                           z3="4.19006"
                           zFract="0.24882223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96305"
                           xFract="0.86612029"
                           y3="0.79889"
                           yFract="0.18058983"
                           z3="6.36089"
                           zFract="0.37773464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.26206"
                           xFract="0.44659495"
                           y3="4.40519"
                           yFract="0.99579244"
                           z3="16.81569"
                           zFract="0.99858174"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36674"
                           xFract="0.59790901"
                           y3="1.19075"
                           yFract="0.26916937"
                           z3="2.12215"
                           zFract="0.1260216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.56323"
                           xFract="0.53121402"
                           y3="0.26033"
                           yFract="0.05884812"
                           z3="12.62653"
                           zFract="0.74981296"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16239"
                           xFract="0.93209489"
                           y3="1.03734"
                           yFract="0.23449146"
                           z3="14.6689"
                           zFract="0.87109691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17735"
                           xFract="0.52788473"
                           y3="4.36333"
                           yFract="0.98633009"
                           z3="8.37437"
                           zFract="0.49730299"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74622"
                           xFract="0.7170722"
                           y3="1.58778"
                           yFract="0.35891802"
                           z3="10.47997"
                           zFract="0.62234179"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26826"
                           xFract="0.49722524"
                           y3="2.20256"
                           yFract="0.49788862"
                           z3="4.2690"
                           zFract="0.25350999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5840"
                           xFract="0.8200762"
                           y3="2.78009"
                           yFract="0.62843947"
                           z3="6.36532"
                           zFract="0.37799771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.04538"
                           xFract="0.45192493"
                           y3="2.1878"
                           yFract="0.49455207"
                           z3="0.07271"
                           zFract="0.00431781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00432"
                           xFract="0.57573514"
                           y3="3.35434"
                           yFract="0.75824825"
                           z3="2.21105"
                           zFract="0.13130084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.27422"
                           xFract="0.52485909"
                           y3="2.43673"
                           yFract="0.55082271"
                           z3="12.63286"
                           zFract="0.75018886"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76126"
                           xFract="0.89307263"
                           y3="3.11891"
                           yFract="0.70502972"
                           z3="14.68693"
                           zFract="0.87216761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.40999"
                           xFract="0.51889023"
                           y3="2.14876"
                           yFract="0.48572717"
                           z3="8.43962"
                           zFract="0.50117779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.41685"
                           xFract="0.69076998"
                           y3="3.6576"
                           yFract="0.82680021"
                           z3="10.49558"
                           zFract="0.62326878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5s8;s6s13;s7s8s10;s7s13s15;s1s10;s9;s14;s11;s5s6;s6;s7s10s15s16;s21;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s4s11s20;s4s12s17s20s25s27;s5s6s13s14s21;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4877"
                           xFract="0.98199527"
                           y3="4.37948"
                           yFract="0.98998131"
                           z3="4.34515"
                           zFract="0.25803208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25124"
                           xFract="0.30419537"
                           y3="0.52419"
                           yFract="0.11849334"
                           z3="6.33908"
                           zFract="0.37643948"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.27707"
                           xFract="0.94191532"
                           y3="4.38969"
                           yFract="0.99228923"
                           z3="0.07179"
                           zFract="0.00426317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34831"
                           xFract="0.07291371"
                           y3="1.2484"
                           yFract="0.28220054"
                           z3="2.07664"
                           zFract="0.12331904"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00509"
                           xFract="0.01979478"
                           y3="0.16632"
                           yFract="0.03759661"
                           z3="12.63044"
                           zFract="0.75004515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48542"
                           xFract="0.40588302"
                           y3="1.01827"
                           yFract="0.2301801"
                           z3="14.67344"
                           zFract="0.87136652"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39987"
                           xFract="0.01688058"
                           y3="4.30604"
                           yFract="0.97337913"
                           z3="8.45225"
                           zFract="0.50192781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06148"
                           xFract="0.16580063"
                           y3="1.36045"
                           yFract="0.30752952"
                           z3="10.47758"
                           zFract="0.62219987"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.85598"
                           xFract="0.99235914"
                           y3="2.10125"
                           yFract="0.47498808"
                           z3="4.24254"
                           zFract="0.25193869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08819"
                           xFract="0.33694697"
                           y3="2.82842"
                           yFract="0.63936391"
                           z3="6.30432"
                           zFract="0.37437529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.51344"
                           xFract="0.92371951"
                           y3="2.08725"
                           yFract="0.47182331"
                           z3="0.02891"
                           zFract="0.00171679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55696"
                           xFract="0.09035817"
                           y3="3.49618"
                           yFract="0.79031059"
                           z3="2.06774"
                           zFract="0.12279053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.25424"
                           xFract="0.03279168"
                           y3="2.46253"
                           yFract="0.55665424"
                           z3="12.55992"
                           zFract="0.7458574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14048"
                           xFract="0.39051734"
                           y3="3.21182"
                           yFract="0.72603143"
                           z3="14.63152"
                           zFract="0.86887714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.16732"
                           xFract="0.02710647"
                           y3="2.26168"
                           yFract="0.51125215"
                           z3="8.39619"
                           zFract="0.49859875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.06899"
                           xFract="0.22814899"
                           y3="3.87011"
                           yFract="0.87483751"
                           z3="10.47328"
                           zFract="0.62194451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08898"
                           xFract="0.48219703"
                           y3="4.4204"
                           yFract="0.9992307"
                           z3="4.19403"
                           zFract="0.24905798"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95325"
                           xFract="0.86351348"
                           y3="0.7928"
                           yFract="0.17921319"
                           z3="6.36004"
                           zFract="0.37768416"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.25705"
                           xFract="0.44816346"
                           y3="4.41039"
                           yFract="0.9969679"
                           z3="16.8210"
                           zFract="0.99889707"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36346"
                           xFract="0.5945317"
                           y3="1.16655"
                           yFract="0.26369896"
                           z3="2.11718"
                           zFract="0.12572647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.5473"
                           xFract="0.5264894"
                           y3="0.24612"
                           yFract="0.05563595"
                           z3="12.62908"
                           zFract="0.74996439"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1701"
                           xFract="0.93631796"
                           y3="1.06135"
                           yFract="0.23991892"
                           z3="14.66734"
                           zFract="0.87100428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.19287"
                           xFract="0.53266358"
                           y3="4.37873"
                           yFract="0.98981126"
                           z3="8.3772"
                           zFract="0.49747105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74331"
                           xFract="0.71614649"
                           y3="1.58463"
                           yFract="0.35820597"
                           z3="10.49147"
                           zFract="0.62302471"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25605"
                           xFract="0.49400308"
                           y3="2.1952"
                           yFract="0.49622489"
                           z3="4.27227"
                           zFract="0.25370418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57945"
                           xFract="0.81875032"
                           y3="2.77624"
                           yFract="0.62756918"
                           z3="6.36306"
                           zFract="0.3778635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.06446"
                           xFract="0.45646373"
                           y3="2.19491"
                           yFract="0.49615929"
                           z3="0.05831"
                           zFract="0.00346268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98804"
                           xFract="0.5719694"
                           y3="3.34922"
                           yFract="0.75709087"
                           z3="2.21168"
                           zFract="0.13133825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25908"
                           xFract="0.52169176"
                           y3="2.43493"
                           yFract="0.55041582"
                           z3="12.63387"
                           zFract="0.75024884"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.77715"
                           xFract="0.89478634"
                           y3="3.10655"
                           yFract="0.70223575"
                           z3="14.67253"
                           zFract="0.87131248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.41557"
                           xFract="0.51957797"
                           y3="2.14518"
                           yFract="0.48491791"
                           z3="8.4501"
                           zFract="0.50180014"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.42266"
                           xFract="0.69140328"
                           y3="3.65314"
                           yFract="0.82579203"
                           z3="10.50368"
                           zFract="0.62374979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s9;s14;s11;s5s6;s6;s7s10s15s16;s21;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s4s11s20;s4s12s17s20s25s27;s5s6s13s14s21;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.48124"
                           xFract="0.98177951"
                           y3="4.38876"
                           yFract="0.99207905"
                           z3="4.33736"
                           zFract="0.25756948"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24811"
                           xFract="0.30349447"
                           y3="0.52341"
                           yFract="0.11831702"
                           z3="6.33166"
                           zFract="0.37599885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.28941"
                           xFract="0.94513128"
                           y3="4.39677"
                           yFract="0.99388967"
                           z3="0.07439"
                           zFract="0.00441757"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34992"
                           xFract="0.0717531"
                           y3="1.24092"
                           yFract="0.28050969"
                           z3="2.07983"
                           zFract="0.12350848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.00665"
                           xFract="0.0168353"
                           y3="0.16047"
                           yFract="0.03627422"
                           z3="12.63577"
                           zFract="0.75036167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48928"
                           xFract="0.40816225"
                           y3="1.03175"
                           yFract="0.23322725"
                           z3="14.6739"
                           zFract="0.87139383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39549"
                           xFract="0.01892592"
                           y3="4.31655"
                           yFract="0.97575491"
                           z3="8.45371"
                           zFract="0.50201451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07544"
                           xFract="0.16729136"
                           y3="1.34946"
                           yFract="0.30504524"
                           z3="10.47872"
                           zFract="0.62226756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.85195"
                           xFract="0.99162333"
                           y3="2.10172"
                           yFract="0.47509432"
                           z3="4.23834"
                           zFract="0.25168928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08328"
                           xFract="0.33769245"
                           y3="2.84352"
                           yFract="0.64277726"
                           z3="6.29404"
                           zFract="0.37376482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.52369"
                           xFract="0.92667551"
                           y3="2.09565"
                           yFract="0.47372213"
                           z3="0.03597"
                           zFract="0.00213604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55415"
                           xFract="0.09103711"
                           y3="3.49732"
                           yFract="0.79056829"
                           z3="2.05219"
                           zFract="0.12186711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.26435"
                           xFract="0.03091761"
                           y3="2.46346"
                           yFract="0.55686446"
                           z3="12.57214"
                           zFract="0.74658307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13989"
                           xFract="0.38981185"
                           y3="3.2066"
                           yFract="0.72485145"
                           z3="14.62763"
                           zFract="0.86864614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.15596"
                           xFract="0.02937669"
                           y3="2.26209"
                           yFract="0.51134483"
                           z3="8.3989"
                           zFract="0.49875968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.0617"
                           xFract="0.22960889"
                           y3="3.8704"
                           yFract="0.87490307"
                           z3="10.4754"
                           zFract="0.62207041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10276"
                           xFract="0.47944288"
                           y3="4.4199"
                           yFract="0.99911767"
                           z3="4.19872"
                           zFract="0.24933649"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94256"
                           xFract="0.86056854"
                           y3="0.78526"
                           yFract="0.17750877"
                           z3="6.35934"
                           zFract="0.37764259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.25226"
                           xFract="0.4495804"
                           y3="4.41463"
                           yFract="0.99792635"
                           z3="16.82614"
                           zFract="0.9992023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35939"
                           xFract="0.59110484"
                           y3="1.14328"
                           yFract="0.25843878"
                           z3="2.11221"
                           zFract="0.12543133"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.53192"
                           xFract="0.52187245"
                           y3="0.23191"
                           yFract="0.05242378"
                           z3="12.63121"
                           zFract="0.75009088"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17676"
                           xFract="0.94022247"
                           y3="1.08436"
                           yFract="0.24512033"
                           z3="14.66625"
                           zFract="0.87093955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.20832"
                           xFract="0.53746151"
                           y3="4.39442"
                           yFract="0.99335799"
                           z3="8.38005"
                           zFract="0.49764029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74011"
                           xFract="0.71514028"
                           y3="1.58127"
                           yFract="0.35744644"
                           z3="10.50313"
                           zFract="0.62371712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24406"
                           xFract="0.49074714"
                           y3="2.18716"
                           yFract="0.49440745"
                           z3="4.2755"
                           zFract="0.25389599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5747"
                           xFract="0.81744067"
                           y3="2.77288"
                           yFract="0.62680965"
                           z3="6.36049"
                           zFract="0.37771089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.08287"
                           xFract="0.46084989"
                           y3="2.20183"
                           yFract="0.49772356"
                           z3="0.04343"
                           zFract="0.00257904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97208"
                           xFract="0.56835333"
                           y3="3.34487"
                           yFract="0.75610755"
                           z3="2.21176"
                           zFract="0.131343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24419"
                           xFract="0.51852591"
                           y3="2.43271"
                           yFract="0.54991398"
                           z3="12.63433"
                           zFract="0.75027615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79243"
                           xFract="0.89647671"
                           y3="3.09504"
                           yFract="0.69963392"
                           z3="14.65867"
                           zFract="0.87048942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.42062"
                           xFract="0.52012126"
                           y3="2.14124"
                           yFract="0.48402728"
                           z3="8.46046"
                           zFract="0.50241535"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.42806"
                           xFract="0.69196988"
                           y3="3.6488"
                           yFract="0.82481098"
                           z3="10.51194"
                           zFract="0.6242403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s9;s14;s11;s5s6;s6;s7s10s15s16;s8s21;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s4s11s20;s4s12s17s20s25s27;s5s6s8s13s14s21;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.47493"
                           xFract="0.98150947"
                           y3="4.3973"
                           yFract="0.99400951"
                           z3="4.32863"
                           zFract="0.25705106"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2460"
                           xFract="0.30306671"
                           y3="0.52328"
                           yFract="0.11828764"
                           z3="6.32452"
                           zFract="0.37557485"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.30192"
                           xFract="0.94832852"
                           y3="4.40339"
                           yFract="0.99538612"
                           z3="0.0760"
                           zFract="0.00451318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35062"
                           xFract="0.07078081"
                           y3="1.23353"
                           yFract="0.27883918"
                           z3="2.08366"
                           zFract="0.12373592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.0182"
                           xFract="0.01392998"
                           y3="0.15477"
                           yFract="0.03498573"
                           z3="12.6408"
                           zFract="0.75066037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49321"
                           xFract="0.4103885"
                           y3="1.04464"
                           yFract="0.23614104"
                           z3="14.6749"
                           zFract="0.87145322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39157"
                           xFract="0.02095242"
                           y3="4.32769"
                           yFract="0.97827311"
                           z3="8.45478"
                           zFract="0.50207805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0895"
                           xFract="0.1689972"
                           y3="1.3402"
                           yFract="0.30295202"
                           z3="10.48006"
                           zFract="0.62234714"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.84727"
                           xFract="0.99085182"
                           y3="2.1030"
                           yFract="0.47538366"
                           z3="4.23383"
                           zFract="0.25142146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07851"
                           xFract="0.33854444"
                           y3="2.85932"
                           yFract="0.64634885"
                           z3="6.28416"
                           zFract="0.37317811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5346"
                           xFract="0.92983418"
                           y3="2.1047"
                           yFract="0.47576788"
                           z3="0.04258"
                           zFract="0.00252857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55158"
                           xFract="0.09165325"
                           y3="3.49832"
                           yFract="0.79079434"
                           z3="2.03743"
                           zFract="0.1209906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.27421"
                           xFract="0.02902919"
                           y3="2.46383"
                           yFract="0.5569481"
                           z3="12.58384"
                           zFract="0.74727786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14004"
                           xFract="0.38934051"
                           y3="3.20217"
                           yFract="0.72385005"
                           z3="14.62471"
                           zFract="0.86847274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.1441"
                           xFract="0.03167247"
                           y3="2.26186"
                           yFract="0.51129284"
                           z3="8.40196"
                           zFract="0.4989414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.05436"
                           xFract="0.23093956"
                           y3="3.86946"
                           yFract="0.87469059"
                           z3="10.47781"
                           zFract="0.62221352"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.11624"
                           xFract="0.47667286"
                           y3="4.41874"
                           yFract="0.99885545"
                           z3="4.20404"
                           zFract="0.24965241"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93118"
                           xFract="0.85734612"
                           y3="0.77646"
                           yFract="0.17551953"
                           z3="6.35873"
                           zFract="0.37760637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.24766"
                           xFract="0.45084825"
                           y3="4.41788"
                           yFract="0.99866102"
                           z3="16.83094"
                           zFract="0.99948734"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35458"
                           xFract="0.58767892"
                           y3="1.1213"
                           yFract="0.25347021"
                           z3="2.10734"
                           zFract="0.12514213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.51721"
                           xFract="0.5174104"
                           y3="0.21791"
                           yFract="0.04925908"
                           z3="12.63291"
                           zFract="0.75019183"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18235"
                           xFract="0.94375361"
                           y3="1.10592"
                           yFract="0.24999396"
                           z3="14.6657"
                           zFract="0.87090689"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.22351"
                           xFract="0.54221759"
                           y3="4.41019"
                           yFract="0.9969228"
                           z3="8.38294"
                           zFract="0.49781191"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73682"
                           xFract="0.71409611"
                           y3="1.57773"
                           yFract="0.35664622"
                           z3="10.51486"
                           zFract="0.6244137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23245"
                           xFract="0.48750456"
                           y3="2.17858"
                           yFract="0.49246793"
                           z3="4.2786"
                           zFract="0.25408008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5698"
                           xFract="0.81616157"
                           y3="2.77005"
                           yFract="0.62616993"
                           z3="6.35767"
                           zFract="0.37754342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.10046"
                           xFract="0.46505406"
                           y3="2.20856"
                           yFract="0.49924488"
                           z3="0.02827"
                           zFract="0.00167878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95664"
                           xFract="0.56491705"
                           y3="3.34121"
                           yFract="0.7552802"
                           z3="2.21128"
                           zFract="0.13131449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.22971"
                           xFract="0.51538833"
                           y3="2.43003"
                           yFract="0.54930817"
                           z3="12.6342"
                           zFract="0.75026843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.80683"
                           xFract="0.89812478"
                           y3="3.08468"
                           yFract="0.69729204"
                           z3="14.64563"
                           zFract="0.86971505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.42516"
                           xFract="0.52053985"
                           y3="2.13708"
                           yFract="0.48308691"
                           z3="8.47054"
                           zFract="0.50301394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.43302"
                           xFract="0.69247182"
                           y3="3.64465"
                           yFract="0.82387287"
                           z3="10.52026"
                           zFract="0.62473437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s9;s14;s11;s5s6;s6;s7s10s15s16;s8s21;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11s20;s4s12s17s20s25s27;s5s6s8s13s14s21;s6s14s22s29;s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.46875"
                           xFract="0.98116089"
                           y3="4.40492"
                           yFract="0.99573201"
                           z3="4.31905"
                           zFract="0.25648216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24479"
                           xFract="0.30289313"
                           y3="0.52384"
                           yFract="0.11841422"
                           z3="6.31779"
                           zFract="0.37517519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.31447"
                           xFract="0.95147821"
                           y3="4.40952"
                           yFract="0.99677181"
                           z3="0.07653"
                           zFract="0.00454465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35044"
                           xFract="0.06999774"
                           y3="1.22629"
                           yFract="0.27720258"
                           z3="2.08807"
                           zFract="0.1239978"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.02954"
                           xFract="0.01109063"
                           y3="0.14929"
                           yFract="0.03374697"
                           z3="12.64549"
                           zFract="0.75093888"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49722"
                           xFract="0.41253886"
                           y3="1.05672"
                           yFract="0.23887172"
                           z3="14.67641"
                           zFract="0.87154289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.38806"
                           xFract="0.02294386"
                           y3="4.33923"
                           yFract="0.98088173"
                           z3="8.45543"
                           zFract="0.50211665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.10346"
                           xFract="0.17089143"
                           y3="1.33278"
                           yFract="0.30127473"
                           z3="10.48164"
                           zFract="0.62244096"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.84189"
                           xFract="0.99003596"
                           y3="2.1051"
                           yFract="0.47585837"
                           z3="4.22905"
                           zFract="0.2511376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07386"
                           xFract="0.33946967"
                           y3="2.87556"
                           yFract="0.6500199"
                           z3="6.27484"
                           zFract="0.37262465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5461"
                           xFract="0.93316487"
                           y3="2.11425"
                           yFract="0.47792666"
                           z3="0.04862"
                           zFract="0.00288725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54938"
                           xFract="0.09216758"
                           y3="3.49906"
                           yFract="0.79096162"
                           z3="2.02367"
                           zFract="0.12017348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.28376"
                           xFract="0.02713025"
                           y3="2.46357"
                           yFract="0.55688932"
                           z3="12.59473"
                           zFract="0.74792455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14102"
                           xFract="0.38914807"
                           y3="3.19877"
                           yFract="0.72308148"
                           z3="14.62285"
                           zFract="0.86836228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.13185"
                           xFract="0.03398808"
                           y3="2.26113"
                           yFract="0.51112783"
                           z3="8.40535"
                           zFract="0.49914271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.04702"
                           xFract="0.23211652"
                           y3="3.86716"
                           yFract="0.87417067"
                           z3="10.48042"
                           zFract="0.62236852"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12929"
                           xFract="0.47391582"
                           y3="4.41695"
                           yFract="0.99845082"
                           z3="4.20989"
                           zFract="0.24999981"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9193"
                           xFract="0.853906"
                           y3="0.7666"
                           yFract="0.17329067"
                           z3="6.35818"
                           zFract="0.37757371"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.24316"
                           xFract="0.4519835"
                           y3="4.42013"
                           yFract="0.99916963"
                           z3="16.83521"
                           zFract="0.99974091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34909"
                           xFract="0.58430524"
                           y3="1.10096"
                           yFract="0.24887235"
                           z3="2.10265"
                           zFract="0.12486362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.50325"
                           xFract="0.51314038"
                           y3="0.20431"
                           yFract="0.0461848"
                           z3="12.63421"
                           zFract="0.75026903"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18685"
                           xFract="0.94685889"
                           y3="1.1256"
                           yFract="0.25444262"
                           z3="14.66577"
                           zFract="0.87091104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79236"
                           xFract="0.54687409"
                           y3="0.00202"
                           yFract="0.00045724"
                           z3="8.3859"
                           zFract="0.49798769"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73357"
                           xFract="0.71304281"
                           y3="1.57404"
                           yFract="0.3558121"
                           z3="10.52657"
                           zFract="0.62510908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22133"
                           xFract="0.48431495"
                           y3="2.16962"
                           yFract="0.49044253"
                           z3="4.28146"
                           zFract="0.25424992"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56479"
                           xFract="0.81492196"
                           y3="2.76776"
                           yFract="0.62565227"
                           z3="6.35465"
                           zFract="0.37736408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.11711"
                           xFract="0.46905272"
                           y3="2.2151"
                           yFract="0.50072325"
                           z3="0.01303"
                           zFract="0.00077377"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94195"
                           xFract="0.56169654"
                           y3="3.33816"
                           yFract="0.75459075"
                           z3="2.21028"
                           zFract="0.13125511"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.21573"
                           xFract="0.51228985"
                           y3="2.42683"
                           yFract="0.5485848"
                           z3="12.63346"
                           zFract="0.75022449"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.82009"
                           xFract="0.89971357"
                           y3="3.07577"
                           yFract="0.69527794"
                           z3="14.63366"
                           zFract="0.86900422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.4292"
                           xFract="0.52085264"
                           y3="2.13285"
                           yFract="0.48213072"
                           z3="8.48021"
                           zFract="0.50358819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.43754"
                           xFract="0.69291362"
                           y3="3.64073"
                           yFract="0.82298676"
                           z3="10.52853"
                           zFract="0.62522548"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s2s9;s14;s11;s5s6;;s2s18;s8s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11s20;s4s12s17s20s25s27;s5s6s8s13s14s21;s6s14s22s29;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.46265"
                           xFract="0.98071156"
                           y3="4.41151"
                           yFract="0.99722168"
                           z3="4.30873"
                           zFract="0.25586932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24435"
                           xFract="0.3029528"
                           y3="0.52513"
                           yFract="0.11870583"
                           z3="6.31156"
                           zFract="0.37480523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.32696"
                           xFract="0.9545653"
                           y3="4.4152"
                           yFract="0.99805577"
                           z3="0.07591"
                           zFract="0.00450783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34945"
                           xFract="0.06939699"
                           y3="1.21926"
                           yFract="0.27561345"
                           z3="2.09302"
                           zFract="0.12429175"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.04067"
                           xFract="0.0083229"
                           y3="0.14408"
                           yFract="0.03256925"
                           z3="12.64983"
                           zFract="0.75119661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50131"
                           xFract="0.41459411"
                           y3="1.06782"
                           yFract="0.24138087"
                           z3="14.67839"
                           zFract="0.87166047"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.3849"
                           xFract="0.02488826"
                           y3="4.35096"
                           yFract="0.98353329"
                           z3="8.45564"
                           zFract="0.50212912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.11713"
                           xFract="0.17294137"
                           y3="1.32724"
                           yFract="0.30002242"
                           z3="10.48351"
                           zFract="0.62255201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.83578"
                           xFract="0.98916422"
                           y3="2.10797"
                           yFract="0.47650713"
                           z3="4.22404"
                           zFract="0.25084009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0693"
                           xFract="0.34043511"
                           y3="2.8920"
                           yFract="0.65373616"
                           z3="6.2662"
                           zFract="0.37211158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.55817"
                           xFract="0.9366467"
                           y3="2.12415"
                           yFract="0.48016456"
                           z3="0.05403"
                           zFract="0.00320851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54768"
                           xFract="0.09254559"
                           y3="3.49946"
                           yFract="0.79105204"
                           z3="2.01108"
                           zFract="0.11942583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.29295"
                           xFract="0.02521928"
                           y3="2.46258"
                           yFract="0.55666553"
                           z3="12.60452"
                           zFract="0.74850592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14294"
                           xFract="0.38928433"
                           y3="3.19665"
                           yFract="0.72260226"
                           z3="14.62213"
                           zFract="0.86831953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11934"
                           xFract="0.03631051"
                           y3="2.26001"
                           yFract="0.51087465"
                           z3="8.4090"
                           zFract="0.49935946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.03971"
                           xFract="0.23312824"
                           y3="3.86345"
                           yFract="0.87333203"
                           z3="10.48316"
                           zFract="0.62253123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14177"
                           xFract="0.47119915"
                           y3="4.41453"
                           yFract="0.99790377"
                           z3="4.21617"
                           zFract="0.25037274"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90711"
                           xFract="0.850308"
                           y3="0.75588"
                           yFract="0.17086742"
                           z3="6.35759"
                           zFract="0.37753867"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.23871"
                           xFract="0.45299367"
                           y3="4.42136"
                           yFract="0.99944767"
                           z3="16.8388"
                           zFract="0.9999541"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34299"
                           xFract="0.58102915"
                           y3="1.08254"
                           yFract="0.24470851"
                           z3="2.09825"
                           zFract="0.12460233"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.49013"
                           xFract="0.5090981"
                           y3="0.19127"
                           yFract="0.0432371"
                           z3="12.63513"
                           zFract="0.75032366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19031"
                           xFract="0.94950739"
                           y3="1.14304"
                           yFract="0.25838493"
                           z3="14.66649"
                           zFract="0.8709538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80654"
                           xFract="0.55138045"
                           y3="0.01733"
                           yFract="0.00391806"
                           z3="8.38897"
                           zFract="0.49817"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73052"
                           xFract="0.71201623"
                           y3="1.57024"
                           yFract="0.35495311"
                           z3="10.53819"
                           zFract="0.62579913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21081"
                           xFract="0.48121341"
                           y3="2.1604"
                           yFract="0.48835834"
                           z3="4.28401"
                           zFract="0.25440135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55973"
                           xFract="0.81373924"
                           y3="2.76606"
                           yFract="0.62526799"
                           z3="6.35152"
                           zFract="0.37717821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.13274"
                           xFract="0.47283363"
                           y3="2.22148"
                           yFract="0.50216545"
                           z3="16.83745"
                           zFract="0.99987393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92817"
                           xFract="0.55870956"
                           y3="3.3356"
                           yFract="0.75401205"
                           z3="2.20876"
                           zFract="0.13116485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.20235"
                           xFract="0.50924668"
                           y3="2.42308"
                           yFract="0.54773711"
                           z3="12.6321"
                           zFract="0.75014373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.83197"
                           xFract="0.90122435"
                           y3="3.06856"
                           yFract="0.69364813"
                           z3="14.62301"
                           zFract="0.86837179"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.43281"
                           xFract="0.52108691"
                           y3="2.12867"
                           yFract="0.48118583"
                           z3="8.48935"
                           zFract="0.50413096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44161"
                           xFract="0.69329897"
                           y3="3.63709"
                           yFract="0.82216393"
                           z3="10.53664"
                           zFract="0.62570708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s2s9;s14;s11;s5s6;;s2s18;s8s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s5s6s8s13s14s21;s6s22s29;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45661"
                           xFract="0.98014513"
                           y3="4.41696"
                           yFract="0.99845365"
                           z3="4.29779"
                           zFract="0.25521966"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24454"
                           xFract="0.30322056"
                           y3="0.52717"
                           yFract="0.11916697"
                           z3="6.30594"
                           zFract="0.37447149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="2.33931"
                           xFract="0.95757638"
                           y3="4.42045"
                           yFract="0.99924254"
                           z3="0.0741"
                           zFract="0.00440035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34773"
                           xFract="0.06896739"
                           y3="1.21248"
                           yFract="0.27408083"
                           z3="2.09842"
                           zFract="0.12461242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.05157"
                           xFract="0.00563637"
                           y3="0.13919"
                           yFract="0.03146387"
                           z3="12.65381"
                           zFract="0.75143295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50546"
                           xFract="0.41653227"
                           y3="1.07778"
                           yFract="0.24363233"
                           z3="14.68079"
                           zFract="0.87180299"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.38202"
                           xFract="0.02677898"
                           y3="4.3627"
                           yFract="0.98618712"
                           z3="8.45542"
                           zFract="0.50211606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.13035"
                           xFract="0.17511684"
                           y3="1.32359"
                           yFract="0.29919734"
                           z3="10.48569"
                           zFract="0.62268147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.82889"
                           xFract="0.98822455"
                           y3="2.11159"
                           yFract="0.47732543"
                           z3="4.21885"
                           zFract="0.25053189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06479"
                           xFract="0.34140469"
                           y3="2.90839"
                           yFract="0.65744111"
                           z3="6.25836"
                           zFract="0.37164601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57076"
                           xFract="0.94025293"
                           y3="2.13425"
                           yFract="0.48244766"
                           z3="0.05872"
                           zFract="0.00348702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5466"
                           xFract="0.09275362"
                           y3="3.49943"
                           yFract="0.79104525"
                           z3="1.99982"
                           zFract="0.11875717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.30175"
                           xFract="0.02329423"
                           y3="2.46079"
                           yFract="0.5562609"
                           z3="12.61297"
                           zFract="0.74900771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14589"
                           xFract="0.38978385"
                           y3="3.19596"
                           yFract="0.72244628"
                           z3="14.62257"
                           zFract="0.86834566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10665"
                           xFract="0.03864105"
                           y3="2.25865"
                           yFract="0.51056723"
                           z3="8.41288"
                           zFract="0.49958987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.03246"
                           xFract="0.23396319"
                           y3="3.85828"
                           yFract="0.87216335"
                           z3="10.48596"
                           zFract="0.6226975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15357"
                           xFract="0.46854666"
                           y3="4.4115"
                           yFract="0.99721884"
                           z3="4.22273"
                           zFract="0.2507623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8948"
                           xFract="0.84661417"
                           y3="0.74452"
                           yFract="0.16829949"
                           z3="6.35689"
                           zFract="0.3774971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.23421"
                           xFract="0.45390513"
                           y3="4.42163"
                           yFract="0.99950871"
                           z3="0.00202"
                           zFract="0.00011996"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33637"
                           xFract="0.5778954"
                           y3="1.06628"
                           yFract="0.24103294"
                           z3="2.09422"
                           zFract="0.12436301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.47787"
                           xFract="0.50530216"
                           y3="0.17892"
                           yFract="0.04044538"
                           z3="12.63572"
                           zFract="0.7503587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19277"
                           xFract="0.95167192"
                           y3="1.15793"
                           yFract="0.26175082"
                           z3="14.66791"
                           zFract="0.87103812"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82001"
                           xFract="0.55569243"
                           y3="0.03215"
                           yFract="0.00726812"
                           z3="8.39219"
                           zFract="0.49836121"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7278"
                           xFract="0.71104408"
                           y3="1.56635"
                           yFract="0.35407377"
                           z3="10.54965"
                           zFract="0.62647967"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20095"
                           xFract="0.47822865"
                           y3="2.15107"
                           yFract="0.4862493"
                           z3="4.28616"
                           zFract="0.25452902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55467"
                           xFract="0.81262096"
                           y3="2.76493"
                           yFract="0.62501255"
                           z3="6.34831"
                           zFract="0.37698759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.14731"
                           xFract="0.47639007"
                           y3="2.22771"
                           yFract="0.50357374"
                           z3="16.82251"
                           zFract="0.99898674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91544"
                           xFract="0.5559756"
                           y3="3.33346"
                           yFract="0.75352831"
                           z3="2.20676"
                           zFract="0.13104608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.18965"
                           xFract="0.50627333"
                           y3="2.41877"
                           yFract="0.54676284"
                           z3="12.63013"
                           zFract="0.75002674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.84227"
                           xFract="0.90264282"
                           y3="3.06327"
                           yFract="0.69245232"
                           z3="14.61388"
                           zFract="0.86782961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.43603"
                           xFract="0.52126743"
                           y3="2.12469"
                           yFract="0.48028615"
                           z3="8.49788"
                           zFract="0.5046375"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44527"
                           xFract="0.69364249"
                           y3="3.63379"
                           yFract="0.82141797"
                           z3="10.5445"
                           zFract="0.62617384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s2s9;s3s12;s4s11;s5s6;s6;s2s18;s8s21s23;s1s2s9s10s17;s1s2s9s10s18s25;s6s14;s4s12s17s20s25;s5s6s8s13s14s21;s6s22s29;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45057"
                           xFract="0.9794408"
                           y3="4.42119"
                           yFract="0.99940984"
                           z3="4.28633"
                           zFract="0.25453912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2452"
                           xFract="0.30366963"
                           y3="0.5300"
                           yFract="0.11980669"
                           z3="6.30099"
                           zFract="0.37417754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.90552"
                           xFract="0.96049878"
                           y3="0.00151"
                           yFract="0.00034242"
                           z3="0.07109"
                           zFract="0.0042216"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34536"
                           xFract="0.06869782"
                           y3="1.20599"
                           yFract="0.27261377"
                           z3="2.10422"
                           zFract="0.12495685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.06225"
                           xFract="0.0030336"
                           y3="0.13466"
                           yFract="0.03043986"
                           z3="12.65743"
                           zFract="0.75164792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50968"
                           xFract="0.41834284"
                           y3="1.08649"
                           yFract="0.24560123"
                           z3="14.68355"
                           zFract="0.87196689"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37935"
                           xFract="0.02860824"
                           y3="4.37426"
                           yFract="0.98880025"
                           z3="8.45476"
                           zFract="0.50207687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.1430"
                           xFract="0.17738643"
                           y3="1.32176"
                           yFract="0.29878367"
                           z3="10.48824"
                           zFract="0.6228329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.82122"
                           xFract="0.98720904"
                           y3="2.11589"
                           yFract="0.47829744"
                           z3="4.2135"
                           zFract="0.25021418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06029"
                           xFract="0.34234911"
                           y3="2.92454"
                           yFract="0.66109182"
                           z3="6.2514"
                           zFract="0.37123269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58384"
                           xFract="0.94396187"
                           y3="2.14441"
                           yFract="0.48474433"
                           z3="0.06263"
                           zFract="0.00371922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54623"
                           xFract="0.09276615"
                           y3="3.4989"
                           yFract="0.79092545"
                           z3="1.99002"
                           zFract="0.11817521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.31011"
                           xFract="0.02135586"
                           y3="2.45812"
                           yFract="0.55565735"
                           z3="12.6199"
                           zFract="0.74941924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.14992"
                           xFract="0.39067337"
                           y3="3.19685"
                           yFract="0.72264747"
                           z3="14.6242"
                           zFract="0.86844245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09388"
                           xFract="0.04097482"
                           y3="2.25718"
                           yFract="0.51023494"
                           z3="8.41693"
                           zFract="0.49983037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.02534"
                           xFract="0.23460429"
                           y3="3.85162"
                           yFract="0.87065786"
                           z3="10.48875"
                           zFract="0.62286318"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.16461"
                           xFract="0.46597853"
                           y3="4.4079"
                           yFract="0.99640506"
                           z3="4.22945"
                           zFract="0.25116136"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88254"
                           xFract="0.84287927"
                           y3="0.73271"
                           yFract="0.16562984"
                           z3="6.35601"
                           zFract="0.37744485"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.22961"
                           xFract="0.45472992"
                           y3="4.42096"
                           yFract="0.99935726"
                           z3="0.00391"
                           zFract="0.00023219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3293"
                           xFract="0.5749403"
                           y3="1.05238"
                           yFract="0.23789085"
                           z3="2.09063"
                           zFract="0.12414982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.46648"
                           xFract="0.50176583"
                           y3="0.16736"
                           yFract="0.03783225"
                           z3="12.63603"
                           zFract="0.75037711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19429"
                           xFract="0.95333821"
                           y3="1.17004"
                           yFract="0.26448828"
                           z3="14.67008"
                           zFract="0.87116699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83266"
                           xFract="0.55977268"
                           y3="0.04634"
                           yFract="0.01047577"
                           z3="8.39564"
                           zFract="0.49856609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7255"
                           xFract="0.71014511"
                           y3="1.56238"
                           yFract="0.35317635"
                           z3="10.56091"
                           zFract="0.62714833"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19178"
                           xFract="0.4753767"
                           y3="2.14172"
                           yFract="0.48413573"
                           z3="4.28785"
                           zFract="0.25462938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54964"
                           xFract="0.8115741"
                           y3="2.76438"
                           yFract="0.62488822"
                           z3="6.3451"
                           zFract="0.37679697"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.16079"
                           xFract="0.47971956"
                           y3="2.23382"
                           yFract="0.50495491"
                           z3="16.80793"
                           zFract="0.99812092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90388"
                           xFract="0.55350572"
                           y3="3.33163"
                           yFract="0.75311463"
                           z3="2.2043"
                           zFract="0.13089999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.17766"
                           xFract="0.50336889"
                           y3="2.41384"
                           yFract="0.54564841"
                           z3="12.62759"
                           zFract="0.74987591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.85083"
                           xFract="0.90395689"
                           y3="3.06007"
                           yFract="0.69172897"
                           z3="14.60646"
                           zFract="0.86738898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.43895"
                           xFract="0.52142426"
                           y3="2.12102"
                           yFract="0.47945655"
                           z3="8.50573"
                           zFract="0.50510367"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44853"
                           xFract="0.69394952"
                           y3="3.63086"
                           yFract="0.82075565"
                           z3="10.55203"
                           zFract="0.626621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s1s10;s2s9;s12;s4s11;s5s6;s6;s2s18;s8s21s23;s1s2s9s10s17;s1s2s9s10s18s25;s6s14;s4s12s17s25;s5s6s8s13s14s21;s6s22s29;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.99856"
                           xFract="0.97858163"
                           y3="0.00035"
                           yFract="0.00008022"
                           z3="4.27446"
                           zFract="0.25383423"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24617"
                           xFract="0.30427093"
                           y3="0.53364"
                           yFract="0.12062951"
                           z3="6.29678"
                           zFract="0.37392754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.91738"
                           xFract="0.96333594"
                           y3="0.00607"
                           yFract="0.00137321"
                           z3="0.06685"
                           zFract="0.00396982"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34243"
                           xFract="0.06857066"
                           y3="1.19979"
                           yFract="0.27121226"
                           z3="2.11033"
                           zFract="0.12531969"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.07274"
                           xFract="0.00051098"
                           y3="0.13051"
                           yFract="0.02950175"
                           z3="12.6607"
                           zFract="0.75184211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51395"
                           xFract="0.42001062"
                           y3="1.09385"
                           yFract="0.24726495"
                           z3="14.68659"
                           zFract="0.87214742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37682"
                           xFract="0.03037393"
                           y3="4.3855"
                           yFract="0.99134105"
                           z3="8.45367"
                           zFract="0.50201214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.15501"
                           xFract="0.17973078"
                           y3="1.3217"
                           yFract="0.29877011"
                           z3="10.49118"
                           zFract="0.62300749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.81274"
                           xFract="0.9861073"
                           y3="2.12083"
                           yFract="0.47941413"
                           z3="4.20803"
                           zFract="0.24988935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05578"
                           xFract="0.34323957"
                           y3="2.94023"
                           yFract="0.66463854"
                           z3="6.24539"
                           zFract="0.3708758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59739"
                           xFract="0.94775491"
                           y3="2.1545"
                           yFract="0.48702518"
                           z3="0.06573"
                           zFract="0.00390331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54667"
                           xFract="0.09255795"
                           y3="3.49782"
                           yFract="0.79068131"
                           z3="1.98178"
                           zFract="0.11768588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.31804"
                           xFract="0.01939882"
                           y3="2.45454"
                           yFract="0.55484809"
                           z3="12.62513"
                           zFract="0.74972982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.15507"
                           xFract="0.39196864"
                           y3="3.19939"
                           yFract="0.72322164"
                           z3="14.62699"
                           zFract="0.86860813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.0811"
                           xFract="0.04330942"
                           y3="2.2557"
                           yFract="0.50990039"
                           z3="8.42111"
                           zFract="0.5000786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.01838"
                           xFract="0.23504679"
                           y3="3.84348"
                           yFract="0.86881782"
                           z3="10.49144"
                           zFract="0.62302293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17482"
                           xFract="0.46351298"
                           y3="4.40377"
                           yFract="0.99547147"
                           z3="4.23618"
                           zFract="0.25156101"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87048"
                           xFract="0.83915526"
                           y3="0.72065"
                           yFract="0.16290367"
                           z3="6.35484"
                           zFract="0.37737537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.22481"
                           xFract="0.4554978"
                           y3="4.41944"
                           yFract="0.99901366"
                           z3="0.00481"
                           zFract="0.00028564"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.32187"
                           xFract="0.57219615"
                           y3="1.04097"
                           yFract="0.23531162"
                           z3="2.08756"
                           zFract="0.12396751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45596"
                           xFract="0.49849815"
                           y3="0.15667"
                           yFract="0.03541577"
                           z3="12.63611"
                           zFract="0.75038186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19495"
                           xFract="0.95450273"
                           y3="1.1792"
                           yFract="0.2665589"
                           z3="14.67301"
                           zFract="0.87134098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8444"
                           xFract="0.56359228"
                           y3="0.0598"
                           yFract="0.01351841"
                           z3="8.39937"
                           zFract="0.49878759"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72371"
                           xFract="0.7093392"
                           y3="1.55835"
                           yFract="0.35226537"
                           z3="10.57193"
                           zFract="0.62780274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18333"
                           xFract="0.472677"
                           y3="2.13247"
                           yFract="0.48204477"
                           z3="4.28905"
                           zFract="0.25470064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54469"
                           xFract="0.81060732"
                           y3="2.7644"
                           yFract="0.62489274"
                           z3="6.34192"
                           zFract="0.37660813"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.17322"
                           xFract="0.4828322"
                           y3="2.23983"
                           yFract="0.50631347"
                           z3="16.79381"
                           zFract="0.99728242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89356"
                           xFract="0.55130459"
                           y3="3.33003"
                           yFract="0.75275295"
                           z3="2.20143"
                           zFract="0.13072956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.16641"
                           xFract="0.50053925"
                           y3="2.40829"
                           yFract="0.54439383"
                           z3="12.62451"
                           zFract="0.749693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.85754"
                           xFract="0.90516197"
                           y3="3.05911"
                           yFract="0.69151196"
                           z3="14.60088"
                           zFract="0.86705762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44163"
                           xFract="0.52158158"
                           y3="2.11777"
                           yFract="0.47872189"
                           z3="8.51286"
                           zFract="0.50552707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.45145"
                           xFract="0.69423859"
                           y3="3.62836"
                           yFract="0.82019052"
                           z3="10.55915"
                           zFract="0.62704381"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s5;s1;s2;s3;s4;s5;s6s13;s7s8s10;s7s13s15;s10;s1s2s9;s12;s4s11;s5s6;s6;s2s18;s8s21s23;s2s9s10s17;s2s9s10s18s25;s6s14;s4s12s17s25;s5s6s8s13s14s21;s6s22s29;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.99236"
                           xFract="0.97755438"
                           y3="0.0020"
                           yFract="0.0004532"
                           z3="4.26228"
                           zFract="0.25311093"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24728"
                           xFract="0.30499458"
                           y3="0.53812"
                           yFract="0.12164222"
                           z3="6.29335"
                           zFract="0.37372385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.92894"
                           xFract="0.96608499"
                           y3="0.01037"
                           yFract="0.00234522"
                           z3="0.06142"
                           zFract="0.00364736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33905"
                           xFract="0.06856775"
                           y3="1.19391"
                           yFract="0.26988309"
                           z3="2.11666"
                           zFract="0.12569559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.02512"
                           xFract="0.99806638"
                           y3="0.12674"
                           yFract="0.02865067"
                           z3="12.66363"
                           zFract="0.7520161"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51827"
                           xFract="0.42152996"
                           y3="1.09981"
                           yFract="0.24861221"
                           z3="14.68984"
                           zFract="0.87234041"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37437"
                           xFract="0.0320731"
                           y3="4.39629"
                           yFract="0.99378013"
                           z3="8.45218"
                           zFract="0.50192366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.16631"
                           xFract="0.1821249"
                           y3="1.32331"
                           yFract="0.29913405"
                           z3="10.49455"
                           zFract="0.62320761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80345"
                           xFract="0.98491141"
                           y3="2.12634"
                           yFract="0.48065966"
                           z3="4.20246"
                           zFract="0.24955859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0512"
                           xFract="0.34404626"
                           y3="2.9553"
                           yFract="0.66804511"
                           z3="6.24038"
                           zFract="0.37057828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61138"
                           xFract="0.95160921"
                           y3="2.16437"
                           yFract="0.48925629"
                           z3="0.06796"
                           zFract="0.00403573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54798"
                           xFract="0.09211048"
                           y3="3.49613"
                           yFract="0.79029929"
                           z3="1.97518"
                           zFract="0.11729395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.32551"
                           xFract="0.01742219"
                           y3="2.44999"
                           yFract="0.55381956"
                           z3="12.62859"
                           zFract="0.74993529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.16135"
                           xFract="0.39367614"
                           y3="3.20362"
                           yFract="0.72417783"
                           z3="14.63092"
                           zFract="0.86884151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.06838"
                           xFract="0.0456447"
                           y3="2.25433"
                           yFract="0.5095907"
                           z3="8.42537"
                           zFract="0.50033157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.01164"
                           xFract="0.23528233"
                           y3="3.83389"
                           yFract="0.86665"
                           z3="10.49398"
                           zFract="0.62317376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18414"
                           xFract="0.46116514"
                           y3="4.39914"
                           yFract="0.99442486"
                           z3="4.24279"
                           zFract="0.25195354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85875"
                           xFract="0.83548456"
                           y3="0.70849"
                           yFract="0.1601549"
                           z3="6.35331"
                           zFract="0.37728451"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.21975"
                           xFract="0.45622728"
                           y3="4.41713"
                           yFract="0.99849149"
                           z3="0.00468"
                           zFract="0.00027792"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.31415"
                           xFract="0.56968796"
                           y3="1.03215"
                           yFract="0.23331785"
                           z3="2.08504"
                           zFract="0.12381787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.44628"
                           xFract="0.4954955"
                           y3="0.14687"
                           yFract="0.03320048"
                           z3="12.6360"
                           zFract="0.75037533"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19483"
                           xFract="0.95517208"
                           y3="1.18533"
                           yFract="0.26794458"
                           z3="14.67672"
                           zFract="0.8715613"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.85517"
                           xFract="0.56712931"
                           y3="0.07244"
                           yFract="0.01637568"
                           z3="8.40345"
                           zFract="0.49902988"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7225"
                           xFract="0.70863779"
                           y3="1.55424"
                           yFract="0.35133631"
                           z3="10.58269"
                           zFract="0.62844171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17557"
                           xFract="0.4701316"
                           y3="2.12339"
                           yFract="0.47999223"
                           z3="4.2897"
                           zFract="0.25473924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53985"
                           xFract="0.80972537"
                           y3="2.76498"
                           yFract="0.62502385"
                           z3="6.3388"
                           zFract="0.37642285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.18465"
                           xFract="0.48574229"
                           y3="2.24578"
                           yFract="0.50765847"
                           z3="16.78025"
                           zFract="0.99647717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88454"
                           xFract="0.54937716"
                           y3="3.3286"
                           yFract="0.7524297"
                           z3="2.19816"
                           zFract="0.13053538"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.15591"
                           xFract="0.49778409"
                           y3="2.4021"
                           yFract="0.54299458"
                           z3="12.62096"
                           zFract="0.74948219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86234"
                           xFract="0.90625874"
                           y3="3.0605"
                           yFract="0.69182617"
                           z3="14.59725"
                           zFract="0.86684206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44416"
                           xFract="0.52176944"
                           y3="2.11505"
                           yFract="0.47810704"
                           z3="8.51924"
                           zFract="0.50590594"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.45407"
                           xFract="0.69451979"
                           y3="3.62631"
                           yFract="0.81972712"
                           z3="10.56581"
                           zFract="0.62743931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3;s4;;s6s13;s7s8s10;s7s13s15;s10;s1s2s9;s12;s4s11;s5s6;s5s6;s18;s8s21s23;s2s9s10s17;s2s9s10s18s25;s6s14;s4s12s17s19s25;s6s8s13s14s21;s6s22;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.98599"
                           xFract="0.97634465"
                           y3="0.00233"
                           yFract="0.0005278"
                           z3="4.24989"
                           zFract="0.25237517"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2484"
                           xFract="0.30581626"
                           y3="0.54345"
                           yFract="0.12284706"
                           z3="6.29074"
                           zFract="0.37356886"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.94018"
                           xFract="0.96874992"
                           y3="0.01448"
                           yFract="0.00327429"
                           z3="0.0548"
                           zFract="0.00325424"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33528"
                           xFract="0.06867737"
                           y3="1.18835"
                           yFract="0.26862625"
                           z3="2.12311"
                           zFract="0.12607861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.01496"
                           xFract="0.99569765"
                           y3="0.12338"
                           yFract="0.02789114"
                           z3="12.66622"
                           zFract="0.75216991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52264"
                           xFract="0.42289632"
                           y3="1.10433"
                           yFract="0.24963396"
                           z3="14.69322"
                           zFract="0.87254113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37191"
                           xFract="0.03371092"
                           y3="4.40652"
                           yFract="0.99609262"
                           z3="8.45032"
                           zFract="0.5018132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.17687"
                           xFract="0.1845482"
                           y3="1.32646"
                           yFract="0.29984611"
                           z3="10.49834"
                           zFract="0.62343268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.79334"
                           xFract="0.98361038"
                           y3="2.13234"
                           yFract="0.48201596"
                           z3="4.19682"
                           zFract="0.24922366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04654"
                           xFract="0.34474573"
                           y3="2.96956"
                           yFract="0.67126858"
                           z3="6.2364"
                           zFract="0.37034193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6258"
                           xFract="0.95551266"
                           y3="2.17393"
                           yFract="0.49141733"
                           z3="0.06929"
                           zFract="0.00411471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55023"
                           xFract="0.09140892"
                           y3="3.49382"
                           yFract="0.78977711"
                           z3="1.97027"
                           zFract="0.11700237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.33254"
                           xFract="0.01542094"
                           y3="2.44446"
                           yFract="0.5525695"
                           z3="12.63025"
                           zFract="0.75003387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.16875"
                           xFract="0.39579165"
                           y3="3.20952"
                           yFract="0.72551152"
                           z3="14.63592"
                           zFract="0.86913843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05577"
                           xFract="0.04797992"
                           y3="2.25315"
                           yFract="0.50932397"
                           z3="8.42966"
                           zFract="0.50058633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.00517"
                           xFract="0.23530339"
                           y3="3.82287"
                           yFract="0.86415893"
                           z3="10.49631"
                           zFract="0.62331213"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19256"
                           xFract="0.45894037"
                           y3="4.39404"
                           yFract="0.993272"
                           z3="4.24914"
                           zFract="0.25233063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84745"
                           xFract="0.83190255"
                           y3="0.69637"
                           yFract="0.15741518"
                           z3="6.35134"
                           zFract="0.37716752"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.21436"
                           xFract="0.45694225"
                           y3="4.41412"
                           yFract="0.99781108"
                           z3="0.00349"
                           zFract="0.00020725"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.30619"
                           xFract="0.56743231"
                           y3="1.02598"
                           yFract="0.23192312"
                           z3="2.08313"
                           zFract="0.12370444"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.43739"
                           xFract="0.49275149"
                           y3="0.13799"
                           yFract="0.03119316"
                           z3="12.63576"
                           zFract="0.75036107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1940"
                           xFract="0.95535997"
                           y3="1.18843"
                           yFract="0.26864534"
                           z3="14.6812"
                           zFract="0.87182734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86492"
                           xFract="0.57036493"
                           y3="0.08418"
                           yFract="0.01902951"
                           z3="8.40795"
                           zFract="0.4992971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7219"
                           xFract="0.70804789"
                           y3="1.55006"
                           yFract="0.35039142"
                           z3="10.59314"
                           zFract="0.62906227"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16847"
                           xFract="0.46774253"
                           y3="2.11455"
                           yFract="0.47799395"
                           z3="4.28981"
                           zFract="0.25474577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53515"
                           xFract="0.80893413"
                           y3="2.76612"
                           yFract="0.62528155"
                           z3="6.33578"
                           zFract="0.37624351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.19514"
                           xFract="0.48846384"
                           y3="2.25169"
                           yFract="0.50899443"
                           z3="16.76732"
                           zFract="0.99570934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87685"
                           xFract="0.54772254"
                           y3="3.32728"
                           yFract="0.75213131"
                           z3="2.19452"
                           zFract="0.13031922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.14614"
                           xFract="0.49509612"
                           y3="2.39524"
                           yFract="0.54144387"
                           z3="12.61701"
                           zFract="0.74924762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86522"
                           xFract="0.90724978"
                           y3="3.06428"
                           yFract="0.69268064"
                           z3="14.59563"
                           zFract="0.86674585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44663"
                           xFract="0.52201562"
                           y3="2.11295"
                           yFract="0.47763233"
                           z3="8.52485"
                           zFract="0.50623909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.45645"
                           xFract="0.69480939"
                           y3="3.62475"
                           yFract="0.81937448"
                           z3="10.57197"
                           zFract="0.62780511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3;s4;;s6s13;s7s8s10;s7s13s15;s10;s1s2s9;s12;s4s11;s5s6;s5s6;s18;s8s21s23;s2s9s10s17;s2s9s10s18s25;s6s14;s4s12s17s19s25;s6s8s13s14s21;s6s22;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.97942"
                           xFract="0.97494319"
                           y3="0.00131"
                           yFract="0.00029722"
                           z3="4.2374"
                           zFract="0.25163346"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24938"
                           xFract="0.30671113"
                           y3="0.54967"
                           yFract="0.12425309"
                           z3="6.28898"
                           zFract="0.37346434"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.95112"
                           xFract="0.97134143"
                           y3="0.01846"
                           yFract="0.00417397"
                           z3="0.04703"
                           zFract="0.00279283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33122"
                           xFract="0.06888105"
                           y3="1.18312"
                           yFract="0.26744401"
                           z3="2.12959"
                           zFract="0.12646342"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.00494"
                           xFract="0.99339927"
                           y3="0.1204"
                           yFract="0.02721751"
                           z3="12.6685"
                           zFract="0.7523053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52706"
                           xFract="0.42410746"
                           y3="1.10739"
                           yFract="0.25032567"
                           z3="14.69666"
                           zFract="0.87274541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.36941"
                           xFract="0.03528425"
                           y3="4.41611"
                           yFract="0.99826044"
                           z3="8.44811"
                           zFract="0.50168196"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.18668"
                           xFract="0.18698518"
                           y3="1.33103"
                           yFract="0.30087916"
                           z3="10.50258"
                           zFract="0.62368446"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.78241"
                           xFract="0.98219742"
                           y3="2.13877"
                           yFract="0.48346945"
                           z3="4.19112"
                           zFract="0.24888517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04176"
                           xFract="0.34531547"
                           y3="2.98288"
                           yFract="0.67427956"
                           z3="6.23347"
                           zFract="0.37016794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64066"
                           xFract="0.95945591"
                           y3="2.18308"
                           yFract="0.49348569"
                           z3="0.06969"
                           zFract="0.00413847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55346"
                           xFract="0.09044431"
                           y3="3.49088"
                           yFract="0.78911253"
                           z3="1.96709"
                           zFract="0.11681353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.33916"
                           xFract="0.01338805"
                           y3="2.43794"
                           yFract="0.55109565"
                           z3="12.63013"
                           zFract="0.75002674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.17722"
                           xFract="0.39829973"
                           y3="3.21704"
                           yFract="0.72721142"
                           z3="14.64192"
                           zFract="0.86949474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.04331"
                           xFract="0.05031743"
                           y3="2.25225"
                           yFract="0.50912052"
                           z3="8.43396"
                           zFract="0.50084168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.99901"
                           xFract="0.23510892"
                           y3="3.81048"
                           yFract="0.86135818"
                           z3="10.49836"
                           zFract="0.62343386"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20003"
                           xFract="0.45685411"
                           y3="4.38852"
                           yFract="0.9920242"
                           z3="4.25509"
                           zFract="0.25268396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8367"
                           xFract="0.82844969"
                           y3="0.68444"
                           yFract="0.1547184"
                           z3="6.34886"
                           zFract="0.37702025"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.20856"
                           xFract="0.4576674"
                           y3="4.41049"
                           yFract="0.99699052"
                           z3="0.00126"
                           zFract="0.00007482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29805"
                           xFract="0.56544207"
                           y3="1.02247"
                           yFract="0.23112969"
                           z3="2.08182"
                           zFract="0.12362665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.42927"
                           xFract="0.49026446"
                           y3="0.13005"
                           yFract="0.02939832"
                           z3="12.63543"
                           zFract="0.75034148"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19254"
                           xFract="0.95509224"
                           y3="1.18859"
                           yFract="0.26868151"
                           z3="14.68645"
                           zFract="0.8721391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8736"
                           xFract="0.57328597"
                           y3="0.09499"
                           yFract="0.02147311"
                           z3="8.41293"
                           zFract="0.49959284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72195"
                           xFract="0.70757393"
                           y3="1.54578"
                           yFract="0.34942392"
                           z3="10.60326"
                           zFract="0.62966324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1620"
                           xFract="0.4655107"
                           y3="2.10601"
                           yFract="0.47606348"
                           z3="4.28934"
                           zFract="0.25471786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53063"
                           xFract="0.80824028"
                           y3="2.76781"
                           yFract="0.62566357"
                           z3="6.33288"
                           zFract="0.3760713"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.20475"
                           xFract="0.49101199"
                           y3="2.25759"
                           yFract="0.51032813"
                           z3="16.75511"
                           zFract="0.99498426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87051"
                           xFract="0.54634011"
                           y3="3.32603"
                           yFract="0.75184875"
                           z3="2.19054"
                           zFract="0.13008287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.13708"
                           xFract="0.49247254"
                           y3="2.38772"
                           yFract="0.53974398"
                           z3="12.61273"
                           zFract="0.74899346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86622"
                           xFract="0.90814517"
                           y3="3.07047"
                           yFract="0.69407989"
                           z3="14.59603"
                           zFract="0.86676961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44913"
                           xFract="0.52234454"
                           y3="2.11153"
                           yFract="0.47731134"
                           z3="8.52969"
                           zFract="0.5065265"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.45866"
                           xFract="0.69512562"
                           y3="3.62372"
                           yFract="0.81914165"
                           z3="10.57757"
                           zFract="0.62813766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3;s4;;s6s13;s7s8s10;s7s13s15;s10;s1s2s9;s12;s4s11;s5s6;s5s6;s18;s8s21s23;s2s9s10s17;s2s9s10s18s25;s6s14;s4s12s17s19s25;s6s8s13s14s21;s6s22;s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41851"
                           xFract="0.97333977"
                           y3="4.42274"
                           yFract="0.99976021"
                           z3="4.22489"
                           zFract="0.25089057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25008"
                           xFract="0.30765516"
                           y3="0.55681"
                           yFract="0.12586709"
                           z3="6.2881"
                           zFract="0.37341208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.96174"
                           xFract="0.97386125"
                           y3="0.02236"
                           yFract="0.00505557"
                           z3="0.03814"
                           zFract="0.0022649"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32696"
                           xFract="0.06916232"
                           y3="1.17823"
                           yFract="0.26633863"
                           z3="2.13599"
                           zFract="0.12684348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.99503"
                           xFract="0.99116425"
                           y3="0.11779"
                           yFract="0.02662751"
                           z3="12.67045"
                           zFract="0.7524211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53151"
                           xFract="0.42515945"
                           y3="1.10899"
                           yFract="0.25068735"
                           z3="14.70007"
                           zFract="0.87294791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1873"
                           xFract="0.03679786"
                           y3="0.00116"
                           yFract="0.00026226"
                           z3="8.4456"
                           zFract="0.50153291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.19573"
                           xFract="0.18941918"
                           y3="1.33689"
                           yFract="0.30220382"
                           z3="10.50727"
                           zFract="0.62396297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.77067"
                           xFract="0.98066658"
                           y3="2.14556"
                           yFract="0.48500433"
                           z3="4.18539"
                           zFract="0.2485449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03682"
                           xFract="0.34572617"
                           y3="2.99507"
                           yFract="0.67703511"
                           z3="6.23164"
                           zFract="0.37005927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65593"
                           xFract="0.96342177"
                           y3="2.19172"
                           yFract="0.49543876"
                           z3="0.06913"
                           zFract="0.00410521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5577"
                           xFract="0.08920851"
                           y3="3.48729"
                           yFract="0.78830101"
                           z3="1.96567"
                           zFract="0.11672921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.34538"
                           xFract="0.01132157"
                           y3="2.43043"
                           yFract="0.54939802"
                           z3="12.62834"
                           zFract="0.74992044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18671"
                           xFract="0.40117702"
                           y3="3.22606"
                           yFract="0.72925039"
                           z3="14.64884"
                           zFract="0.86990567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03104"
                           xFract="0.05265617"
                           y3="2.25169"
                           yFract="0.50899394"
                           z3="8.43822"
                           zFract="0.50109466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.99323"
                           xFract="0.234692"
                           y3="3.79678"
                           yFract="0.8582613"
                           z3="10.50011"
                           zFract="0.62353779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20656"
                           xFract="0.45490892"
                           y3="4.38262"
                           yFract="0.99069051"
                           z3="4.26052"
                           zFract="0.25300642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8266"
                           xFract="0.82516137"
                           y3="0.67284"
                           yFract="0.15209622"
                           z3="6.34582"
                           zFract="0.37683972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.20228"
                           xFract="0.45843001"
                           y3="4.40636"
                           yFract="0.99605693"
                           z3="16.8376"
                           zFract="0.99988284"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28977"
                           xFract="0.56372619"
                           y3="1.02163"
                           yFract="0.2309398"
                           z3="2.08112"
                           zFract="0.12358508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.42185"
                           xFract="0.48801505"
                           y3="0.1230"
                           yFract="0.02780466"
                           z3="12.63505"
                           zFract="0.75031891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19049"
                           xFract="0.95439028"
                           y3="1.18593"
                           yFract="0.26808021"
                           z3="14.69244"
                           zFract="0.87249481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88119"
                           xFract="0.57588173"
                           y3="0.10481"
                           yFract="0.02369292"
                           z3="8.41845"
                           zFract="0.49992064"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72265"
                           xFract="0.70721253"
                           y3="1.54137"
                           yFract="0.34842704"
                           z3="10.61299"
                           zFract="0.63024104"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1561"
                           xFract="0.46342888"
                           y3="2.09781"
                           yFract="0.47420987"
                           z3="4.28829"
                           zFract="0.25465551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5263"
                           xFract="0.80764467"
                           y3="2.77004"
                           yFract="0.62616766"
                           z3="6.33012"
                           zFract="0.3759074"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.21358"
                           xFract="0.49340631"
                           y3="2.26348"
                           yFract="0.51165956"
                           z3="16.74369"
                           zFract="0.9943061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86552"
                           xFract="0.54522761"
                           y3="3.32483"
                           yFract="0.75157748"
                           z3="2.18624"
                           zFract="0.12982752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.12872"
                           xFract="0.4899114"
                           y3="2.37954"
                           yFract="0.53789489"
                           z3="12.60822"
                           zFract="0.74872564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86543"
                           xFract="0.90895914"
                           y3="3.07904"
                           yFract="0.69601714"
                           z3="14.59845"
                           zFract="0.86691332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.45173"
                           xFract="0.52278006"
                           y3="2.11088"
                           yFract="0.47716441"
                           z3="8.53375"
                           zFract="0.5067676"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46076"
                           xFract="0.69548247"
                           y3="3.62324"
                           yFract="0.81903315"
                           z3="10.58257"
                           zFract="0.62843458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;s3;s4;;s6s13;s7s8s10;s13s15;s1s10;s2s9;s14;s4;s5s6;s5s6;s18;s8s21s23;s1s2s9s10s17;s1s2s9s10s18s25;s6s14s19;s4s12s17s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41138"
                           xFract="0.97152126"
                           y3="4.4190"
                           yFract="0.99891478"
                           z3="4.21247"
                           zFract="0.25015302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25039"
                           xFract="0.30862683"
                           y3="0.56487"
                           yFract="0.12768905"
                           z3="6.2881"
                           zFract="0.37341208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.97208"
                           xFract="0.976324"
                           y3="0.02624"
                           yFract="0.00593264"
                           z3="0.02821"
                           zFract="0.00167522"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32257"
                           xFract="0.06950972"
                           y3="1.1737"
                           yFract="0.26531463"
                           z3="2.14221"
                           zFract="0.12721285"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.98523"
                           xFract="0.98899031"
                           y3="0.11553"
                           yFract="0.02611664"
                           z3="12.6721"
                           zFract="0.75251909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53599"
                           xFract="0.42605343"
                           y3="1.10914"
                           yFract="0.25072126"
                           z3="14.70339"
                           zFract="0.87314507"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19008"
                           xFract="0.03825419"
                           y3="0.00923"
                           yFract="0.00208648"
                           z3="8.44281"
                           zFract="0.50136723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.20402"
                           xFract="0.19183324"
                           y3="1.34389"
                           yFract="0.30378617"
                           z3="10.51239"
                           zFract="0.62426702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75811"
                           xFract="0.97900574"
                           y3="2.15262"
                           yFract="0.48660024"
                           z3="4.17964"
                           zFract="0.24820344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03168"
                           xFract="0.34595643"
                           y3="3.00601"
                           yFract="0.67950809"
                           z3="6.23091"
                           zFract="0.37001592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67164"
                           xFract="0.96741048"
                           y3="2.1998"
                           yFract="0.49726525"
                           z3="0.0676"
                           zFract="0.00401435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56297"
                           xFract="0.08769986"
                           y3="3.48307"
                           yFract="0.78734708"
                           z3="1.96599"
                           zFract="0.11674821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.35126"
                           xFract="0.00921202"
                           y3="2.42195"
                           yFract="0.54748111"
                           z3="12.62503"
                           zFract="0.74972388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19714"
                           xFract="0.40439544"
                           y3="3.23647"
                           yFract="0.73160357"
                           z3="14.65657"
                           zFract="0.87036471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.01901"
                           xFract="0.05499314"
                           y3="2.25153"
                           yFract="0.50895777"
                           z3="8.4424"
                           zFract="0.50134288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98787"
                           xFract="0.23405383"
                           y3="3.78185"
                           yFract="0.85488637"
                           z3="10.5015"
                           zFract="0.62362033"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21212"
                           xFract="0.45311293"
                           y3="4.37636"
                           yFract="0.98927544"
                           z3="4.26529"
                           zFract="0.25328968"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81721"
                           xFract="0.82206291"
                           y3="0.66169"
                           yFract="0.14957576"
                           z3="6.34217"
                           zFract="0.37662297"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.19549"
                           xFract="0.45924725"
                           y3="4.40183"
                           yFract="0.99503293"
                           z3="16.83343"
                           zFract="0.99963521"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2814"
                           xFract="0.56228883"
                           y3="1.02341"
                           yFract="0.23134217"
                           z3="2.08101"
                           zFract="0.12357855"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.41508"
                           xFract="0.48599462"
                           y3="0.11685"
                           yFract="0.02641446"
                           z3="12.63467"
                           zFract="0.75029634"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1879"
                           xFract="0.95328421"
                           y3="1.18063"
                           yFract="0.26688215"
                           z3="14.69912"
                           zFract="0.8728915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88767"
                           xFract="0.5781483"
                           y3="0.11364"
                           yFract="0.02568894"
                           z3="8.42455"
                           zFract="0.50028288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72401"
                           xFract="0.70696224"
                           y3="1.5368"
                           yFract="0.347394"
                           z3="10.62229"
                           zFract="0.63079331"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15071"
                           xFract="0.46149211"
                           y3="2.09001"
                           yFract="0.47244668"
                           z3="4.28665"
                           zFract="0.25455812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52219"
                           xFract="0.80715202"
                           y3="2.7728"
                           yFract="0.62679156"
                           z3="6.32752"
                           zFract="0.375753"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.22172"
                           xFract="0.49566555"
                           y3="2.26937"
                           yFract="0.512991"
                           z3="16.73313"
                           zFract="0.993679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86186"
                           xFract="0.54438113"
                           y3="3.32368"
                           yFract="0.75131753"
                           z3="2.18161"
                           zFract="0.12955257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.12105"
                           xFract="0.48741187"
                           y3="2.37071"
                           yFract="0.53589887"
                           z3="12.60359"
                           zFract="0.74845069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86298"
                           xFract="0.90971036"
                           y3="3.08993"
                           yFract="0.69847882"
                           z3="14.60282"
                           zFract="0.86717282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.45453"
                           xFract="0.52334855"
                           y3="2.11106"
                           yFract="0.4772051"
                           z3="8.53704"
                           zFract="0.50696298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46281"
                           xFract="0.69589396"
                           y3="3.62333"
                           yFract="0.81905349"
                           z3="10.58695"
                           zFract="0.62869469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;s3;s4;;s6s13;s7s8s10;s13s15;s1s10;s2s9;s14;s4;s5s6;s5s6;s18;s8s21s23;s1s2s9s10s17;s1s2s9s10s18s25;s6s14s19;s4s12s17s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40392"
                           xFract="0.96948442"
                           y3="4.4139"
                           yFract="0.99776192"
                           z3="4.20022"
                           zFract="0.24942557"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25021"
                           xFract="0.30961221"
                           y3="0.5739"
                           yFract="0.12973028"
                           z3="6.28898"
                           zFract="0.37346434"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.98215"
                           xFract="0.97873501"
                           y3="0.03013"
                           yFract="0.00681198"
                           z3="0.01729"
                           zFract="0.00102675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31813"
                           xFract="0.06991099"
                           y3="1.16956"
                           yFract="0.26437878"
                           z3="2.14813"
                           zFract="0.1275644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.97553"
                           xFract="0.98687213"
                           y3="0.11359"
                           yFract="0.0256781"
                           z3="12.67345"
                           zFract="0.75259925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54048"
                           xFract="0.42678775"
                           y3="1.10786"
                           yFract="0.25043192"
                           z3="14.70654"
                           zFract="0.87333213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19306"
                           xFract="0.03965474"
                           y3="0.01646"
                           yFract="0.00372082"
                           z3="8.4398"
                           zFract="0.50118848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.21156"
                           xFract="0.19421012"
                           y3="1.35186"
                           yFract="0.30558778"
                           z3="10.51791"
                           zFract="0.62459482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74477"
                           xFract="0.97721254"
                           y3="2.15986"
                           yFract="0.48823684"
                           z3="4.1739"
                           zFract="0.24786258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02631"
                           xFract="0.34598004"
                           y3="3.01552"
                           yFract="0.68165782"
                           z3="6.2313"
                           zFract="0.37003908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68775"
                           xFract="0.97140516"
                           y3="2.20724"
                           yFract="0.49894707"
                           z3="0.06512"
                           zFract="0.00386708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56926"
                           xFract="0.08592259"
                           y3="3.47824"
                           yFract="0.78625525"
                           z3="1.96805"
                           zFract="0.11687054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.35683"
                           xFract="0.00705918"
                           y3="2.41255"
                           yFract="0.54535624"
                           z3="12.6204"
                           zFract="0.74944894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20842"
                           xFract="0.40791928"
                           y3="3.24811"
                           yFract="0.7342348"
                           z3="14.66499"
                           zFract="0.87086472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.00726"
                           xFract="0.05732502"
                           y3="2.25181"
                           yFract="0.50902107"
                           z3="8.44647"
                           zFract="0.50158457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98299"
                           xFract="0.23319172"
                           y3="3.76577"
                           yFract="0.85125149"
                           z3="10.50251"
                           zFract="0.62368031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21673"
                           xFract="0.45146788"
                           y3="4.36979"
                           yFract="0.98779029"
                           z3="4.26929"
                           zFract="0.25352721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80863"
                           xFract="0.81919084"
                           y3="0.65114"
                           yFract="0.14719093"
                           z3="6.33789"
                           zFract="0.37636881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.18812"
                           xFract="0.46014525"
                           y3="4.39701"
                           yFract="0.99394337"
                           z3="16.82844"
                           zFract="0.99933888"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27298"
                           xFract="0.56112988"
                           y3="1.02774"
                           yFract="0.23232097"
                           z3="2.08146"
                           zFract="0.12360527"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.40892"
                           xFract="0.48418742"
                           y3="0.11153"
                           yFract="0.02521187"
                           z3="12.63433"
                           zFract="0.75027615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1848"
                           xFract="0.95180705"
                           y3="1.17293"
                           yFract="0.26514156"
                           z3="14.70645"
                           zFract="0.87332678"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89302"
                           xFract="0.58007723"
                           y3="0.12144"
                           yFract="0.02745213"
                           z3="8.43127"
                           zFract="0.50068194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72601"
                           xFract="0.70681577"
                           y3="1.53204"
                           yFract="0.346318"
                           z3="10.63107"
                           zFract="0.6313147"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14576"
                           xFract="0.45968895"
                           y3="2.08263"
                           yFract="0.47077843"
                           z3="4.28444"
                           zFract="0.25442688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51832"
                           xFract="0.80676853"
                           y3="2.77611"
                           yFract="0.62753978"
                           z3="6.32508"
                           zFract="0.3756081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.22926"
                           xFract="0.49780847"
                           y3="2.27527"
                           yFract="0.51432469"
                           z3="16.7235"
                           zFract="0.99310713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8595"
                           xFract="0.54379706"
                           y3="3.3226"
                           yFract="0.75107339"
                           z3="2.17667"
                           zFract="0.12925922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.11404"
                           xFract="0.48497035"
                           y3="2.36125"
                           yFract="0.53376043"
                           z3="12.59896"
                           zFract="0.74817574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.85903"
                           xFract="0.91041433"
                           y3="3.1030"
                           yFract="0.70143329"
                           z3="14.60905"
                           zFract="0.86754279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.4576"
                           xFract="0.52407048"
                           y3="2.11213"
                           yFract="0.47744697"
                           z3="8.53955"
                           zFract="0.50711203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46488"
                           xFract="0.69637718"
                           y3="3.62402"
                           yFract="0.81920947"
                           z3="10.59067"
                           zFract="0.62891559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;s3;s4;;s6;s7s8s10;s13s15;s1s10;s2s9;s14;s4;s5s6;s5s6;s18;s8s21s23;s1s2s9s10s17;s1s2s9s10s18s25;s6s14s19;s4s12s17s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39609"
                           xFract="0.96722257"
                           y3="4.40745"
                           yFract="0.9963039"
                           z3="4.18826"
                           zFract="0.24871533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24944"
                           xFract="0.31059059"
                           y3="0.58389"
                           yFract="0.13198852"
                           z3="6.29073"
                           zFract="0.37356826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.9920"
                           xFract="0.98110749"
                           y3="0.03406"
                           yFract="0.00770036"
                           z3="0.00549"
                           zFract="0.00032602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31371"
                           xFract="0.07035582"
                           y3="1.16584"
                           yFract="0.26353788"
                           z3="2.15364"
                           zFract="0.1278916"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.96596"
                           xFract="0.98481217"
                           y3="0.11194"
                           yFract="0.02530511"
                           z3="12.6745"
                           zFract="0.75266161"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54498"
                           xFract="0.42736804"
                           y3="1.1052"
                           yFract="0.24983063"
                           z3="14.70945"
                           zFract="0.87350493"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19628"
                           xFract="0.04100169"
                           y3="0.0228"
                           yFract="0.00515398"
                           z3="8.43661"
                           zFract="0.50099905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.21837"
                           xFract="0.19653677"
                           y3="1.36065"
                           yFract="0.30757476"
                           z3="10.52379"
                           zFract="0.624944"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73068"
                           xFract="0.97528155"
                           y3="2.16718"
                           yFract="0.48989152"
                           z3="4.1682"
                           zFract="0.24752409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02068"
                           xFract="0.34577644"
                           y3="3.02347"
                           yFract="0.68345492"
                           z3="6.23283"
                           zFract="0.37012993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70426"
                           xFract="0.97540241"
                           y3="2.21401"
                           yFract="0.50047743"
                           z3="0.06169"
                           zFract="0.00366339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57656"
                           xFract="0.08388091"
                           y3="3.47282"
                           yFract="0.78503006"
                           z3="1.9718"
                           zFract="0.11709323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.36215"
                           xFract="0.00485807"
                           y3="2.40229"
                           yFract="0.54303697"
                           z3="12.6147"
                           zFract="0.74911045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.22043"
                           xFract="0.41170244"
                           y3="3.26078"
                           yFract="0.73709885"
                           z3="14.67395"
                           zFract="0.8713968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.99584"
                           xFract="0.05964768"
                           y3="2.25258"
                           yFract="0.50919513"
                           z3="8.45039"
                           zFract="0.50181736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97865"
                           xFract="0.23210748"
                           y3="3.74866"
                           yFract="0.84738378"
                           z3="10.5031"
                           zFract="0.62371534"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2204"
                           xFract="0.44997859"
                           y3="4.36297"
                           yFract="0.98624863"
                           z3="4.27242"
                           zFract="0.25371309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80091"
                           xFract="0.81656736"
                           y3="0.6413"
                           yFract="0.1449666"
                           z3="6.33295"
                           zFract="0.37607545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.18014"
                           xFract="0.46114572"
                           y3="4.39204"
                           yFract="0.9928199"
                           z3="16.82274"
                           zFract="0.9990004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.26453"
                           xFract="0.56024311"
                           y3="1.03453"
                           yFract="0.23385584"
                           z3="2.08242"
                           zFract="0.12366228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.40331"
                           xFract="0.48257717"
                           y3="0.1070"
                           yFract="0.02418786"
                           z3="12.63405"
                           zFract="0.75025953"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1812"
                           xFract="0.949989"
                           y3="1.16308"
                           yFract="0.26291497"
                           z3="14.71435"
                           zFract="0.87379591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89723"
                           xFract="0.58166432"
                           y3="0.12819"
                           yFract="0.02897797"
                           z3="8.43862"
                           zFract="0.50111841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72861"
                           xFract="0.70676189"
                           y3="1.52706"
                           yFract="0.34519227"
                           z3="10.63925"
                           zFract="0.63180047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14118"
                           xFract="0.45800908"
                           y3="2.0757"
                           yFract="0.46921191"
                           z3="4.28165"
                           zFract="0.2542612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51472"
                           xFract="0.80649666"
                           y3="2.77994"
                           yFract="0.62840555"
                           z3="6.32282"
                           zFract="0.37547389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.23629"
                           xFract="0.49984928"
                           y3="2.28115"
                           yFract="0.51565387"
                           z3="16.71487"
                           zFract="0.99259465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8584"
                           xFract="0.54346983"
                           y3="3.32161"
                           yFract="0.7508496"
                           z3="2.17142"
                           zFract="0.12894745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.1077"
                           xFract="0.48259442"
                           y3="2.35121"
                           yFract="0.53149089"
                           z3="12.59445"
                           zFract="0.74790792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.85377"
                           xFract="0.91109354"
                           y3="3.11812"
                           yFract="0.70485116"
                           z3="14.61704"
                           zFract="0.86801726"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.4610"
                           xFract="0.52496326"
                           y3="2.11414"
                           yFract="0.47790133"
                           z3="8.5413"
                           zFract="0.50721595"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46702"
                           xFract="0.69694305"
                           y3="3.62532"
                           yFract="0.81950333"
                           z3="10.59369"
                           zFract="0.62909493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;s3;s4;;s6;s7s8s10;s8s13s15;s1s10;s2s9;s14;s4;s5s6;s5s6;s18;s8s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38786"
                           xFract="0.96473096"
                           y3="4.39966"
                           yFract="0.99454297"
                           z3="4.17669"
                           zFract="0.24802826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24805"
                           xFract="0.31155611"
                           y3="0.59484"
                           yFract="0.13446376"
                           z3="6.29333"
                           zFract="0.37372266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.00165"
                           xFract="0.98344872"
                           y3="0.03806"
                           yFract="0.00860456"
                           z3="16.83248"
                           zFract="0.9995788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3094"
                           xFract="0.07082997"
                           y3="1.16257"
                           yFract="0.2627987"
                           z3="2.15861"
                           zFract="0.12818674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.95651"
                           xFract="0.98280169"
                           y3="0.11052"
                           yFract="0.02498412"
                           z3="12.67525"
                           zFract="0.75270614"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54946"
                           xFract="0.42779636"
                           y3="1.10123"
                           yFract="0.24893321"
                           z3="14.71206"
                           zFract="0.87365992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19975"
                           xFract="0.04229246"
                           y3="0.02821"
                           yFract="0.00637691"
                           z3="8.43328"
                           zFract="0.5008013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.22444"
                           xFract="0.19879202"
                           y3="1.37009"
                           yFract="0.30970868"
                           z3="10.52996"
                           zFract="0.6253104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7159"
                           xFract="0.97321323"
                           y3="2.17448"
                           yFract="0.49154168"
                           z3="4.16257"
                           zFract="0.24718976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01473"
                           xFract="0.34531804"
                           y3="3.02972"
                           yFract="0.68486773"
                           z3="6.23551"
                           zFract="0.37028908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72112"
                           xFract="0.97938907"
                           y3="2.22008"
                           yFract="0.50184955"
                           z3="0.05735"
                           zFract="0.00340567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58481"
                           xFract="0.08159222"
                           y3="3.46686"
                           yFract="0.7836828"
                           z3="1.97717"
                           zFract="0.11741212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.36726"
                           xFract="0.00261105"
                           y3="2.39126"
                           yFract="0.54054364"
                           z3="12.60823"
                           zFract="0.74872623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.23307"
                           xFract="0.41570388"
                           y3="3.27429"
                           yFract="0.74015279"
                           z3="14.6833"
                           zFract="0.87195204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.9848"
                           xFract="0.06195021"
                           y3="2.25383"
                           yFract="0.5094777"
                           z3="8.4541"
                           zFract="0.50203767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.9749"
                           xFract="0.23080489"
                           y3="3.73064"
                           yFract="0.84331036"
                           z3="10.50329"
                           zFract="0.62372663"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22314"
                           xFract="0.4486465"
                           y3="4.35593"
                           yFract="0.98465724"
                           z3="4.27459"
                           zFract="0.25384195"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79413"
                           xFract="0.81422285"
                           y3="0.6323"
                           yFract="0.14293215"
                           z3="6.32737"
                           zFract="0.37574409"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.17154"
                           xFract="0.46226756"
                           y3="4.38707"
                           yFract="0.99169644"
                           z3="16.81651"
                           zFract="0.99863043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2561"
                           xFract="0.55962473"
                           y3="1.04366"
                           yFract="0.23591968"
                           z3="2.08383"
                           zFract="0.12374601"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.3982"
                           xFract="0.48114732"
                           y3="0.1032"
                           yFract="0.02332887"
                           z3="12.63386"
                           zFract="0.75024824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17711"
                           xFract="0.94786593"
                           y3="1.15138"
                           yFract="0.26027019"
                           z3="14.72274"
                           zFract="0.87429415"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90032"
                           xFract="0.58291348"
                           y3="0.13389"
                           yFract="0.03026645"
                           z3="8.44658"
                           zFract="0.50159111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73179"
                           xFract="0.70678991"
                           y3="1.5218"
                           yFract="0.34400325"
                           z3="10.64672"
                           zFract="0.63224406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13688"
                           xFract="0.45643828"
                           y3="2.06925"
                           yFract="0.46775388"
                           z3="4.27832"
                           zFract="0.25406345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5114"
                           xFract="0.80633951"
                           y3="2.7843"
                           yFract="0.62939113"
                           z3="6.32076"
                           zFract="0.37535156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.24291"
                           xFract="0.50180644"
                           y3="2.2870"
                           yFract="0.51697626"
                           z3="16.70733"
                           zFract="0.9921469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85851"
                           xFract="0.54339529"
                           y3="3.32076"
                           yFract="0.75065746"
                           z3="2.16586"
                           zFract="0.12861728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.10201"
                           xFract="0.48028811"
                           y3="2.34066"
                           yFract="0.52910606"
                           z3="12.59019"
                           zFract="0.74765495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.84742"
                           xFract="0.91176734"
                           y3="3.13508"
                           yFract="0.70868496"
                           z3="14.62664"
                           zFract="0.86858735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.4648"
                           xFract="0.52604512"
                           y3="2.11713"
                           yFract="0.47857722"
                           z3="8.5423"
                           zFract="0.50727534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46931"
                           xFract="0.69760949"
                           y3="3.62725"
                           yFract="0.81993961"
                           z3="10.5960"
                           zFract="0.62923211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;;s4;;s6;s7s8s10;s8s13s15;s1s10;s2s9;s14;s4;s5s6;s3s5s6;s18;s8s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37924"
                           xFract="0.9620172"
                           y3="4.39058"
                           yFract="0.99249044"
                           z3="4.16561"
                           zFract="0.24737029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24598"
                           xFract="0.31249474"
                           y3="0.60673"
                           yFract="0.1371515"
                           z3="6.29673"
                           zFract="0.37392457"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.01116"
                           xFract="0.98577271"
                           y3="0.04215"
                           yFract="0.00952911"
                           z3="16.81927"
                           zFract="0.99879433"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30527"
                           xFract="0.07132766"
                           y3="1.15982"
                           yFract="0.26217706"
                           z3="2.16293"
                           zFract="0.12844328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.94722"
                           xFract="0.98084402"
                           y3="0.10929"
                           yFract="0.02470608"
                           z3="12.6757"
                           zFract="0.75273287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55389"
                           xFract="0.42807586"
                           y3="1.09603"
                           yFract="0.24775775"
                           z3="14.7143"
                           zFract="0.87379294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20349"
                           xFract="0.04352645"
                           y3="0.03265"
                           yFract="0.00738057"
                           z3="8.42988"
                           zFract="0.50059939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2298"
                           xFract="0.2009614"
                           y3="1.3800"
                           yFract="0.31194883"
                           z3="10.53633"
                           zFract="0.62568867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70049"
                           xFract="0.97100463"
                           y3="2.18163"
                           yFract="0.49315793"
                           z3="4.15703"
                           zFract="0.24686077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00843"
                           xFract="0.34458656"
                           y3="3.03416"
                           yFract="0.68587139"
                           z3="6.23933"
                           zFract="0.37051593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73831"
                           xFract="0.98335669"
                           y3="2.22541"
                           yFract="0.5030544"
                           z3="0.05216"
                           zFract="0.00309747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59396"
                           xFract="0.07907309"
                           y3="3.46042"
                           yFract="0.78222704"
                           z3="1.98405"
                           zFract="0.11782068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.3722"
                           xFract="0.00032383"
                           y3="2.37958"
                           yFract="0.53790338"
                           z3="12.60128"
                           zFract="0.74831352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.2462"
                           xFract="0.41986905"
                           y3="3.2884"
                           yFract="0.74334235"
                           z3="14.69285"
                           zFract="0.87251916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.97421"
                           xFract="0.06422115"
                           y3="2.25558"
                           yFract="0.50987329"
                           z3="8.45757"
                           zFract="0.50224374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.9718"
                           xFract="0.22928915"
                           y3="3.71186"
                           yFract="0.83906515"
                           z3="10.50305"
                           zFract="0.62371237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2250"
                           xFract="0.4474686"
                           y3="4.34873"
                           yFract="0.98302968"
                           z3="4.27573"
                           zFract="0.25390965"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78833"
                           xFract="0.8121787"
                           y3="0.62426"
                           yFract="0.14111471"
                           z3="6.32117"
                           zFract="0.37537591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.1623"
                           xFract="0.46353278"
                           y3="4.38226"
                           yFract="0.99060914"
                           z3="16.80992"
                           zFract="0.99823909"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24774"
                           xFract="0.55926532"
                           y3="1.05496"
                           yFract="0.23847404"
                           z3="2.08563"
                           zFract="0.1238529"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.39355"
                           xFract="0.47988098"
                           y3="0.10005"
                           yFract="0.02261681"
                           z3="12.63378"
                           zFract="0.75024349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17254"
                           xFract="0.9454737"
                           y3="1.13813"
                           yFract="0.25727503"
                           z3="14.7315"
                           zFract="0.87481435"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9023"
                           xFract="0.5838244"
                           y3="0.13852"
                           yFract="0.03131306"
                           z3="8.45514"
                           zFract="0.50209943"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73546"
                           xFract="0.70687882"
                           y3="1.51623"
                           yFract="0.34274415"
                           z3="10.65337"
                           zFract="0.63263897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13279"
                           xFract="0.4549651"
                           y3="2.0633"
                           yFract="0.46640889"
                           z3="4.27446"
                           zFract="0.25383423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50839"
                           xFract="0.80630182"
                           y3="2.78918"
                           yFract="0.63049425"
                           z3="6.3189"
                           zFract="0.37524111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.24922"
                           xFract="0.50369161"
                           y3="2.29275"
                           yFract="0.51827605"
                           z3="16.70095"
                           zFract="0.99176803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85975"
                           xFract="0.54356457"
                           y3="3.32011"
                           yFract="0.75051053"
                           z3="2.15999"
                           zFract="0.12826869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.09699"
                           xFract="0.47806209"
                           y3="2.32966"
                           yFract="0.52661951"
                           z3="12.58633"
                           zFract="0.74742573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8402"
                           xFract="0.91245167"
                           y3="3.15364"
                           yFract="0.71288045"
                           z3="14.63767"
                           zFract="0.86924235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.46906"
                           xFract="0.52733004"
                           y3="2.12112"
                           yFract="0.47947916"
                           z3="8.54255"
                           zFract="0.50729018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.47179"
                           xFract="0.6983832"
                           y3="3.6298"
                           yFract="0.82051604"
                           z3="10.59756"
                           zFract="0.62932475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;;s4;;s6;s7s8s10;s8s13s15;s1s10;s2s9;s14;s4;s5s6;s3s5s6;s18;s8s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37022"
                           xFract="0.95908499"
                           y3="4.38026"
                           yFract="0.9901576"
                           z3="4.15516"
                           zFract="0.24674973"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24323"
                           xFract="0.31340198"
                           y3="0.61952"
                           yFract="0.14004267"
                           z3="6.30087"
                           zFract="0.37417042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02058"
                           xFract="0.98808813"
                           y3="0.04632"
                           yFract="0.01047174"
                           z3="16.80561"
                           zFract="0.99798315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3014"
                           xFract="0.07183549"
                           y3="1.15761"
                           yFract="0.26167749"
                           z3="2.16649"
                           zFract="0.12865469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.93813"
                           xFract="0.97894245"
                           y3="0.10821"
                           yFract="0.02446194"
                           z3="12.67588"
                           zFract="0.75274356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55824"
                           xFract="0.42821425"
                           y3="1.08972"
                           yFract="0.24633138"
                           z3="14.71614"
                           zFract="0.87390221"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2075"
                           xFract="0.0447014"
                           y3="0.0361"
                           yFract="0.00816045"
                           z3="8.42646"
                           zFract="0.5003963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.23446"
                           xFract="0.20302539"
                           y3="1.39019"
                           yFract="0.31425228"
                           z3="10.5428"
                           zFract="0.62607289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68455"
                           xFract="0.96866175"
                           y3="2.18851"
                           yFract="0.49471315"
                           z3="4.15162"
                           zFract="0.24653951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00177"
                           xFract="0.34357211"
                           y3="3.03672"
                           yFract="0.68645007"
                           z3="6.24429"
                           zFract="0.37081047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75573"
                           xFract="0.98728796"
                           y3="2.23002"
                           yFract="0.5040965"
                           z3="0.04621"
                           zFract="0.00274413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60391"
                           xFract="0.07634875"
                           y3="3.45355"
                           yFract="0.78067408"
                           z3="1.99231"
                           zFract="0.1183112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.73117"
                           xFract="0.99800397"
                           y3="2.36737"
                           yFract="0.53514444"
                           z3="12.59419"
                           zFract="0.74789248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.25971"
                           xFract="0.42415044"
                           y3="3.30288"
                           yFract="0.74661556"
                           z3="14.70242"
                           zFract="0.87308746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.96414"
                           xFract="0.06644229"
                           y3="2.25779"
                           yFract="0.51037286"
                           z3="8.46074"
                           zFract="0.50243198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.9694"
                           xFract="0.22757082"
                           y3="3.6925"
                           yFract="0.83468882"
                           z3="10.50241"
                           zFract="0.62367437"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22601"
                           xFract="0.44644579"
                           y3="4.34143"
                           yFract="0.98137951"
                           z3="4.27582"
                           zFract="0.25391499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78354"
                           xFract="0.8104532"
                           y3="0.61729"
                           yFract="0.13953914"
                           z3="6.3144"
                           zFract="0.37497388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.15244"
                           xFract="0.46495667"
                           y3="4.37778"
                           yFract="0.98959644"
                           z3="16.8032"
                           zFract="0.99784003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23949"
                           xFract="0.55915237"
                           y3="1.06825"
                           yFract="0.24147824"
                           z3="2.08772"
                           zFract="0.12397702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.3893"
                           xFract="0.47875512"
                           y3="0.09745"
                           yFract="0.02202908"
                           z3="12.63381"
                           zFract="0.75024527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1675"
                           xFract="0.94285044"
                           y3="1.12365"
                           yFract="0.25400182"
                           z3="14.74052"
                           zFract="0.87534999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90319"
                           xFract="0.58440326"
                           y3="0.1421"
                           yFract="0.03212232"
                           z3="8.46423"
                           zFract="0.50263923"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73957"
                           xFract="0.70701544"
                           y3="1.51032"
                           yFract="0.3414082"
                           z3="10.65906"
                           zFract="0.63297686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12881"
                           xFract="0.45356884"
                           y3="2.05784"
                           yFract="0.46517465"
                           z3="4.27011"
                           zFract="0.25357591"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50572"
                           xFract="0.80638833"
                           y3="2.79457"
                           yFract="0.63171266"
                           z3="6.31725"
                           zFract="0.37514312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.25531"
                           xFract="0.50551902"
                           y3="2.29837"
                           yFract="0.51954645"
                           z3="16.69579"
                           zFract="0.99146161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86204"
                           xFract="0.54396879"
                           y3="3.31972"
                           yFract="0.75042237"
                           z3="2.15381"
                           zFract="0.1279017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.09264"
                           xFract="0.47593107"
                           y3="2.31834"
                           yFract="0.52406063"
                           z3="12.58302"
                           zFract="0.74722916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.83232"
                           xFract="0.91315824"
                           y3="3.17354"
                           yFract="0.71737884"
                           z3="14.64993"
                           zFract="0.8699704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.47381"
                           xFract="0.52882731"
                           y3="2.12614"
                           yFract="0.48061393"
                           z3="8.54209"
                           zFract="0.50726287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.47451"
                           xFract="0.69927284"
                           y3="3.63296"
                           yFract="0.82123036"
                           z3="10.59838"
                           zFract="0.62937344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4;s5s6s13;s3s5s6s13;s18;s8s13s21s23;s1s2s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36081"
                           xFract="0.95594531"
                           y3="4.36878"
                           yFract="0.98756255"
                           z3="4.14544"
                           zFract="0.24617251"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23983"
                           xFract="0.31427691"
                           y3="0.63315"
                           yFract="0.14312373"
                           z3="6.30567"
                           zFract="0.37445546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.02997"
                           xFract="0.99040785"
                           y3="0.05058"
                           yFract="0.01143471"
                           z3="16.79171"
                           zFract="0.99715771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29786"
                           xFract="0.07234652"
                           y3="1.1560"
                           yFract="0.26131355"
                           z3="2.16918"
                           zFract="0.12881443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.92929"
                           xFract="0.97709773"
                           y3="0.1072"
                           yFract="0.02423363"
                           z3="12.67577"
                           zFract="0.75273702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56247"
                           xFract="0.42821838"
                           y3="1.08243"
                           yFract="0.24468347"
                           z3="14.71756"
                           zFract="0.87398654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21177"
                           xFract="0.04581536"
                           y3="0.03856"
                           yFract="0.00871653"
                           z3="8.42308"
                           zFract="0.50019558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.23842"
                           xFract="0.20496364"
                           y3="1.40048"
                           yFract="0.31657833"
                           z3="10.54924"
                           zFract="0.62645532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66816"
                           xFract="0.96618331"
                           y3="2.19497"
                           yFract="0.49617343"
                           z3="4.1464"
                           zFract="0.24622952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.00529"
                           xFract="0.34225895"
                           y3="3.03733"
                           yFract="0.68658796"
                           z3="6.25034"
                           zFract="0.37116975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77333"
                           xFract="0.99117309"
                           y3="2.23391"
                           yFract="0.50497583"
                           z3="0.03959"
                           zFract="0.00235101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61455"
                           xFract="0.0734509"
                           y3="3.44634"
                           yFract="0.77904425"
                           z3="2.00178"
                           zFract="0.11887356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.72649"
                           xFract="0.99566481"
                           y3="2.35478"
                           yFract="0.53229847"
                           z3="12.58728"
                           zFract="0.74748214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.27345"
                           xFract="0.42848816"
                           y3="3.31746"
                           yFract="0.74991137"
                           z3="14.7118"
                           zFract="0.87364448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.95466"
                           xFract="0.06859653"
                           y3="2.26043"
                           yFract="0.51096963"
                           z3="8.46355"
                           zFract="0.50259885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.96773"
                           xFract="0.22566437"
                           y3="3.67274"
                           yFract="0.83022208"
                           z3="10.50139"
                           zFract="0.6236138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22623"
                           xFract="0.44556973"
                           y3="4.33406"
                           yFract="0.97971352"
                           z3="4.27482"
                           zFract="0.25385561"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77977"
                           xFract="0.80905962"
                           y3="0.61149"
                           yFract="0.13822805"
                           z3="6.30712"
                           zFract="0.37454157"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.14199"
                           xFract="0.46655257"
                           y3="4.3738"
                           yFract="0.98869676"
                           z3="16.79655"
                           zFract="0.99744513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23139"
                           xFract="0.5592677"
                           y3="1.0833"
                           yFract="0.24488029"
                           z3="2.09003"
                           zFract="0.12411419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.38543"
                           xFract="0.47775677"
                           y3="0.09532"
                           yFract="0.0215476"
                           z3="12.63396"
                           zFract="0.75025418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16199"
                           xFract="0.94003345"
                           y3="1.10827"
                           yFract="0.25052518"
                           z3="14.74966"
                           zFract="0.87589276"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90305"
                           xFract="0.58466407"
                           y3="0.14465"
                           yFract="0.03269875"
                           z3="8.47377"
                           zFract="0.50320576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7440"
                           xFract="0.70717175"
                           y3="1.50403"
                           yFract="0.33998635"
                           z3="10.66365"
                           zFract="0.63324943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12487"
                           xFract="0.45223919"
                           y3="2.0529"
                           yFract="0.46405797"
                           z3="4.26532"
                           zFract="0.25329146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50339"
                           xFract="0.80659792"
                           y3="2.80046"
                           yFract="0.63304409"
                           z3="6.31582"
                           zFract="0.37505821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.26128"
                           xFract="0.50729807"
                           y3="2.30377"
                           yFract="0.52076712"
                           z3="16.69192"
                           zFract="0.99123179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86526"
                           xFract="0.54459237"
                           y3="3.31966"
                           yFract="0.75040881"
                           z3="2.14733"
                           zFract="0.12751689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08899"
                           xFract="0.47391109"
                           y3="2.30679"
                           yFract="0.52144975"
                           z3="12.58038"
                           zFract="0.74707239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.82403"
                           xFract="0.9139021"
                           y3="3.19448"
                           yFract="0.72211232"
                           z3="14.66322"
                           zFract="0.87075961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.4791"
                           xFract="0.53054445"
                           y3="2.13217"
                           yFract="0.48197702"
                           z3="8.54094"
                           zFract="0.50719457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.47752"
                           xFract="0.70028594"
                           y3="3.63671"
                           yFract="0.82207804"
                           z3="10.59845"
                           zFract="0.6293776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4;s5s6s13;s3s5s6s13;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35104"
                           xFract="0.95261875"
                           y3="4.35627"
                           yFract="0.98473466"
                           z3="4.13656"
                           zFract="0.24564518"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2358"
                           xFract="0.31511215"
                           y3="0.64752"
                           yFract="0.14637207"
                           z3="6.31104"
                           zFract="0.37477435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.03937"
                           xFract="0.9927397"
                           y3="0.05493"
                           yFract="0.01241803"
                           z3="16.77781"
                           zFract="0.99633228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29472"
                           xFract="0.07285046"
                           y3="1.15502"
                           yFract="0.26109202"
                           z3="2.17094"
                           zFract="0.12891895"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.92074"
                           xFract="0.97531318"
                           y3="0.10622"
                           yFract="0.0240121"
                           z3="12.67539"
                           zFract="0.75271446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56654"
                           xFract="0.42809964"
                           y3="1.07433"
                           yFract="0.24285247"
                           z3="14.71853"
                           zFract="0.87404414"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21628"
                           xFract="0.04686327"
                           y3="0.04002"
                           yFract="0.00904656"
                           z3="8.41982"
                           zFract="0.50000199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24172"
                           xFract="0.20676139"
                           y3="1.41067"
                           yFract="0.31888178"
                           z3="10.55552"
                           zFract="0.62682825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65148"
                           xFract="0.9635848"
                           y3="2.20087"
                           yFract="0.49750712"
                           z3="4.14144"
                           zFract="0.24593498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.01273"
                           xFract="0.34065214"
                           y3="3.0360"
                           yFract="0.68628731"
                           z3="6.25743"
                           zFract="0.37159078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.79099"
                           xFract="0.99499197"
                           y3="2.23711"
                           yFract="0.5056992"
                           z3="0.03242"
                           zFract="0.00192523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62575"
                           xFract="0.07041404"
                           y3="3.43887"
                           yFract="0.77735566"
                           z3="2.01225"
                           zFract="0.11949531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.7219"
                           xFract="0.99331953"
                           y3="2.34198"
                           yFract="0.52940503"
                           z3="12.58087"
                           zFract="0.74710149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.28729"
                           xFract="0.43282623"
                           y3="3.33187"
                           yFract="0.75316875"
                           z3="14.72075"
                           zFract="0.87417597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.94584"
                           xFract="0.07066451"
                           y3="2.26345"
                           yFract="0.5116523"
                           z3="8.46597"
                           zFract="0.50274256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.96681"
                           xFract="0.22359075"
                           y3="3.6528"
                           yFract="0.82571465"
                           z3="10.50003"
                           zFract="0.62353303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22573"
                           xFract="0.44483574"
                           y3="4.3267"
                           yFract="0.9780498"
                           z3="4.27275"
                           zFract="0.25373268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77702"
                           xFract="0.80800474"
                           y3="0.60692"
                           yFract="0.137195"
                           z3="6.29941"
                           zFract="0.37408372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.1310"
                           xFract="0.46833104"
                           y3="4.3705"
                           yFract="0.9879508"
                           z3="16.79023"
                           zFract="0.99706982"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22352"
                           xFract="0.55960099"
                           y3="1.09988"
                           yFract="0.24862819"
                           z3="2.09246"
                           zFract="0.1242585"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.38188"
                           xFract="0.47686062"
                           y3="0.09354"
                           yFract="0.02114523"
                           z3="12.63422"
                           zFract="0.75026962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15601"
                           xFract="0.93706116"
                           y3="1.09233"
                           yFract="0.24692194"
                           z3="14.75876"
                           zFract="0.87643315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90191"
                           xFract="0.58461382"
                           y3="0.14618"
                           yFract="0.03304461"
                           z3="8.48367"
                           zFract="0.50379366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74866"
                           xFract="0.70732561"
                           y3="1.49732"
                           yFract="0.33846955"
                           z3="10.6670"
                           zFract="0.63344837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12087"
                           xFract="0.45095317"
                           y3="2.04845"
                           yFract="0.46305204"
                           z3="4.26015"
                           zFract="0.25298444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50144"
                           xFract="0.80693615"
                           y3="2.80683"
                           yFract="0.63448403"
                           z3="6.31461"
                           zFract="0.37498635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.26721"
                           xFract="0.50903538"
                           y3="2.30887"
                           yFract="0.52191998"
                           z3="16.68939"
                           zFract="0.99108155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8693"
                           xFract="0.54542395"
                           y3="3.32002"
                           yFract="0.75049019"
                           z3="2.14056"
                           zFract="0.12711486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08606"
                           xFract="0.47202415"
                           y3="2.29517"
                           yFract="0.51882305"
                           z3="12.57855"
                           zFract="0.74696372"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.81556"
                           xFract="0.91469096"
                           y3="3.21613"
                           yFract="0.7270063"
                           z3="14.6773"
                           zFract="0.87159574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.48492"
                           xFract="0.53247837"
                           y3="2.1392"
                           yFract="0.48356615"
                           z3="8.53914"
                           zFract="0.50708768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.48084"
                           xFract="0.70142188"
                           y3="3.64101"
                           yFract="0.82305006"
                           z3="10.59777"
                           zFract="0.62933722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;;;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4;s5s6s13;s3s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22;s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34093"
                           xFract="0.94912277"
                           y3="4.34285"
                           yFract="0.98170107"
                           z3="4.12862"
                           zFract="0.24517368"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23123"
                           xFract="0.31591288"
                           y3="0.66252"
                           yFract="0.14976281"
                           z3="6.31685"
                           zFract="0.37511937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.04884"
                           xFract="0.99509542"
                           y3="0.05937"
                           yFract="0.01342169"
                           z3="16.76421"
                           zFract="0.99552465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29206"
                           xFract="0.07333616"
                           y3="1.15471"
                           yFract="0.26102195"
                           z3="2.17169"
                           zFract="0.12896348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.91254"
                           xFract="0.97359149"
                           y3="0.10519"
                           yFract="0.02377927"
                           z3="12.67476"
                           zFract="0.75267705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57039"
                           xFract="0.42786776"
                           y3="1.06561"
                           yFract="0.24088132"
                           z3="14.71906"
                           zFract="0.87407561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2210"
                           xFract="0.04784154"
                           y3="0.0405"
                           yFract="0.00915507"
                           z3="8.41674"
                           zFract="0.49981909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24438"
                           xFract="0.20840108"
                           y3="1.42057"
                           yFract="0.32111968"
                           z3="10.56149"
                           zFract="0.62718277"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63462"
                           xFract="0.9608708"
                           y3="2.20606"
                           yFract="0.49868031"
                           z3="4.1368"
                           zFract="0.24565944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02056"
                           xFract="0.33875649"
                           y3="3.03279"
                           yFract="0.68556169"
                           z3="6.26546"
                           zFract="0.37206763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.80862"
                           xFract="0.99873265"
                           y3="2.23967"
                           yFract="0.50627789"
                           z3="0.02482"
                           zFract="0.00147391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63735"
                           xFract="0.06727965"
                           y3="3.43123"
                           yFract="0.77562864"
                           z3="2.0235"
                           zFract="0.12016338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.71742"
                           xFract="0.99099013"
                           y3="2.32913"
                           yFract="0.52650029"
                           z3="12.57526"
                           zFract="0.74676835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.30107"
                           xFract="0.4371017"
                           y3="3.34583"
                           yFract="0.75632441"
                           z3="14.72907"
                           zFract="0.87467005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.93776"
                           xFract="0.07261927"
                           y3="2.26675"
                           yFract="0.51239827"
                           z3="8.46794"
                           zFract="0.50285955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.96668"
                           xFract="0.22136926"
                           y3="3.63292"
                           yFract="0.82122078"
                           z3="10.49839"
                           zFract="0.62343565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22458"
                           xFract="0.44423579"
                           y3="4.3194"
                           yFract="0.97639963"
                           z3="4.26966"
                           zFract="0.25354919"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77526"
                           xFract="0.80728947"
                           y3="0.60364"
                           yFract="0.13645356"
                           z3="6.29135"
                           zFract="0.37360508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.11954"
                           xFract="0.47029873"
                           y3="4.36806"
                           yFract="0.98739924"
                           z3="16.78448"
                           zFract="0.99672837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21593"
                           xFract="0.5601315"
                           y3="1.11772"
                           yFract="0.25266092"
                           z3="2.09495"
                           zFract="0.12440636"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.3786"
                           xFract="0.47604445"
                           y3="0.0920"
                           yFract="0.02079711"
                           z3="12.63456"
                           zFract="0.75028981"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14957"
                           xFract="0.93397508"
                           y3="1.07618"
                           yFract="0.24327123"
                           z3="14.76766"
                           zFract="0.87696167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89985"
                           xFract="0.58427384"
                           y3="0.14674"
                           yFract="0.03317119"
                           z3="8.4938"
                           zFract="0.50439522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75343"
                           xFract="0.70745354"
                           y3="1.49019"
                           yFract="0.33685782"
                           z3="10.66899"
                           zFract="0.63356654"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11672"
                           xFract="0.44969203"
                           y3="2.04448"
                           yFract="0.46215463"
                           z3="4.25465"
                           zFract="0.25265783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49986"
                           xFract="0.80739993"
                           y3="2.81367"
                           yFract="0.63603021"
                           z3="6.31362"
                           zFract="0.37492756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.2732"
                           xFract="0.51074262"
                           y3="2.3136"
                           yFract="0.52298919"
                           z3="16.6882"
                           zFract="0.99101088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87402"
                           xFract="0.54644403"
                           y3="3.32087"
                           yFract="0.75068233"
                           z3="2.13353"
                           zFract="0.12669739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08386"
                           xFract="0.47028802"
                           y3="2.28362"
                           yFract="0.51621218"
                           z3="12.57765"
                           zFract="0.74691027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.80713"
                           xFract="0.91552722"
                           y3="3.23813"
                           yFract="0.73197939"
                           z3="14.69191"
                           zFract="0.87246334"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.49129"
                           xFract="0.53462846"
                           y3="2.14719"
                           yFract="0.48537229"
                           z3="8.53672"
                           zFract="0.50694397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.48452"
                           xFract="0.70268256"
                           y3="3.64579"
                           yFract="0.82413058"
                           z3="10.59636"
                           zFract="0.62925349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4;s5s6s13;s3s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33053"
                           xFract="0.94548525"
                           y3="4.32868"
                           yFract="0.97849794"
                           z3="4.12168"
                           zFract="0.24476155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2262"
                           xFract="0.31668233"
                           y3="0.67804"
                           yFract="0.1532711"
                           z3="6.3230"
                           zFract="0.37548458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05845"
                           xFract="0.9974876"
                           y3="0.06389"
                           yFract="0.01444344"
                           z3="16.7512"
                           zFract="0.99475207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28992"
                           xFract="0.07379804"
                           y3="1.15509"
                           yFract="0.26110785"
                           z3="2.1714"
                           zFract="0.12894626"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.90477"
                           xFract="0.97194268"
                           y3="0.10406"
                           yFract="0.02352383"
                           z3="12.6739"
                           zFract="0.75262598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57396"
                           xFract="0.42753246"
                           y3="1.05646"
                           yFract="0.23881296"
                           z3="14.71916"
                           zFract="0.87408155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22588"
                           xFract="0.04874488"
                           y3="0.04004"
                           yFract="0.00905109"
                           z3="8.4139"
                           zFract="0.49965044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24645"
                           xFract="0.20987101"
                           y3="1.42999"
                           yFract="0.32324907"
                           z3="10.56702"
                           zFract="0.62751116"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.61776"
                           xFract="0.95805848"
                           y3="2.21038"
                           yFract="0.49965685"
                           z3="4.13257"
                           zFract="0.24540824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02875"
                           xFract="0.33658805"
                           y3="3.02779"
                           yFract="0.68443144"
                           z3="6.27436"
                           zFract="0.37259615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.28206"
                           xFract="0.00238165"
                           y3="2.24166"
                           yFract="0.5067266"
                           z3="0.01694"
                           zFract="0.00100596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64918"
                           xFract="0.06409346"
                           y3="3.42353"
                           yFract="0.77388805"
                           z3="2.03527"
                           zFract="0.12086233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.71305"
                           xFract="0.98869809"
                           y3="2.31642"
                           yFract="0.52362719"
                           z3="12.57073"
                           zFract="0.74649934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.31464"
                           xFract="0.44125242"
                           y3="3.35905"
                           yFract="0.75931279"
                           z3="14.73653"
                           zFract="0.87511305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.93048"
                           xFract="0.07444002"
                           y3="2.27025"
                           yFract="0.51318945"
                           z3="8.46941"
                           zFract="0.50294684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.96733"
                           xFract="0.21902785"
                           y3="3.61333"
                           yFract="0.81679246"
                           z3="10.49653"
                           zFract="0.62332519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22289"
                           xFract="0.44375285"
                           y3="4.3122"
                           yFract="0.97477208"
                           z3="4.26561"
                           zFract="0.25330868"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77441"
                           xFract="0.80690041"
                           y3="0.60167"
                           yFract="0.13600824"
                           z3="6.28304"
                           zFract="0.3731116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.10766"
                           xFract="0.47246279"
                           y3="4.36663"
                           yFract="0.98707599"
                           z3="16.77954"
                           zFract="0.99643501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20868"
                           xFract="0.56083934"
                           y3="1.13654"
                           yFract="0.25691517"
                           z3="2.09739"
                           zFract="0.12455126"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.37557"
                           xFract="0.47529079"
                           y3="0.09058"
                           yFract="0.02047612"
                           z3="12.63496"
                           zFract="0.75031357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14271"
                           xFract="0.93082486"
                           y3="1.06019"
                           yFract="0.2396567"
                           z3="14.77618"
                           zFract="0.87746762"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89694"
                           xFract="0.58366122"
                           y3="0.14636"
                           yFract="0.03308529"
                           z3="8.50402"
                           zFract="0.50500212"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75818"
                           xFract="0.70752782"
                           y3="1.48262"
                           yFract="0.33514662"
                           z3="10.66952"
                           zFract="0.63359802"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11232"
                           xFract="0.44843395"
                           y3="2.04097"
                           yFract="0.46136119"
                           z3="4.24891"
                           zFract="0.25231697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49866"
                           xFract="0.80798784"
                           y3="2.82095"
                           yFract="0.63767585"
                           z3="6.31283"
                           zFract="0.37488065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.27934"
                           xFract="0.51242611"
                           y3="2.31786"
                           yFract="0.52395217"
                           z3="16.68836"
                           zFract="0.99102038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87928"
                           xFract="0.54763538"
                           y3="3.3223"
                           yFract="0.75100558"
                           z3="2.12625"
                           zFract="0.12626508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08242"
                           xFract="0.46872555"
                           y3="2.27229"
                           yFract="0.51365103"
                           z3="12.57776"
                           zFract="0.74691681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79898"
                           xFract="0.91641603"
                           y3="3.26011"
                           yFract="0.73694797"
                           z3="14.7068"
                           zFract="0.87334757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.49818"
                           xFract="0.53698207"
                           y3="2.15608"
                           yFract="0.48738187"
                           z3="8.53373"
                           zFract="0.50676642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.48855"
                           xFract="0.70406035"
                           y3="3.6510"
                           yFract="0.8253083"
                           z3="10.59425"
                           zFract="0.62912819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s4;s4s11;s5;s6;s7s8s10;s8s15;s1s10;s2;s14;s4;s5s6s13;s3s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31987"
                           xFract="0.94173353"
                           y3="4.31395"
                           yFract="0.97516822"
                           z3="4.1158"
                           zFract="0.24441237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22081"
                           xFract="0.31742426"
                           y3="0.69394"
                           yFract="0.1568653"
                           z3="6.32935"
                           zFract="0.37586167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.06824"
                           xFract="0.99992405"
                           y3="0.06849"
                           yFract="0.01548327"
                           z3="16.73913"
                           zFract="0.99403531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28837"
                           xFract="0.07422128"
                           y3="1.15615"
                           yFract="0.26134746"
                           z3="2.17006"
                           zFract="0.12886669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.89747"
                           xFract="0.97036667"
                           y3="0.10276"
                           yFract="0.02322996"
                           z3="12.67284"
                           zFract="0.75256303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5772"
                           xFract="0.42710882"
                           y3="1.0471"
                           yFract="0.23669714"
                           z3="14.71886"
                           zFract="0.87406374"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23088"
                           xFract="0.04957225"
                           y3="0.0387"
                           yFract="0.00874818"
                           z3="8.41138"
                           zFract="0.49950079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24797"
                           xFract="0.2111598"
                           y3="1.43876"
                           yFract="0.32523152"
                           z3="10.57197"
                           zFract="0.62780511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.60103"
                           xFract="0.95515858"
                           y3="2.2137"
                           yFract="0.50040733"
                           z3="4.12882"
                           zFract="0.24518555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03727"
                           xFract="0.33416852"
                           y3="3.02114"
                           yFract="0.68292821"
                           z3="6.28398"
                           zFract="0.37316742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.26484"
                           xFract="0.00592"
                           y3="2.24314"
                           yFract="0.50706116"
                           z3="0.00894"
                           zFract="0.00053089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.66107"
                           xFract="0.06090118"
                           y3="3.41588"
                           yFract="0.77215876"
                           z3="2.04731"
                           zFract="0.12157731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.7088"
                           xFract="0.98646344"
                           y3="2.30401"
                           yFract="0.52082191"
                           z3="12.5675"
                           zFract="0.74630753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.32783"
                           xFract="0.4452112"
                           y3="3.37123"
                           yFract="0.76206608"
                           z3="14.74294"
                           zFract="0.8754937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.92406"
                           xFract="0.07610033"
                           y3="2.27382"
                           yFract="0.51399645"
                           z3="8.47034"
                           zFract="0.50300207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.96878"
                           xFract="0.2165886"
                           y3="3.59426"
                           yFract="0.81248169"
                           z3="10.49454"
                           zFract="0.62320702"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22074"
                           xFract="0.44337692"
                           y3="4.30515"
                           yFract="0.97317842"
                           z3="4.26068"
                           zFract="0.25301592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7744"
                           xFract="0.8068216"
                           y3="0.60099"
                           yFract="0.13585453"
                           z3="6.27457"
                           zFract="0.37260862"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.09545"
                           xFract="0.47482256"
                           y3="4.36636"
                           yFract="0.98701496"
                           z3="16.77562"
                           zFract="0.99620223"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20183"
                           xFract="0.56170347"
                           y3="1.15605"
                           yFract="0.2613254"
                           z3="2.09971"
                           zFract="0.12468903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.37274"
                           xFract="0.47457628"
                           y3="0.08916"
                           yFract="0.02015513"
                           z3="12.63536"
                           zFract="0.75033732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13543"
                           xFract="0.92764893"
                           y3="1.0447"
                           yFract="0.23615518"
                           z3="14.78416"
                           zFract="0.87794151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89325"
                           xFract="0.58279643"
                           y3="0.1451"
                           yFract="0.03280047"
                           z3="8.5142"
                           zFract="0.50560665"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.76281"
                           xFract="0.70752662"
                           y3="1.47459"
                           yFract="0.33333144"
                           z3="10.66849"
                           zFract="0.63353685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10759"
                           xFract="0.44715986"
                           y3="2.03789"
                           yFract="0.46066496"
                           z3="4.2430"
                           zFract="0.25196601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49786"
                           xFract="0.80870152"
                           y3="2.82865"
                           yFract="0.63941643"
                           z3="6.31224"
                           zFract="0.37484561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.2857"
                           xFract="0.51408936"
                           y3="2.32156"
                           yFract="0.52478855"
                           z3="16.68986"
                           zFract="0.99110946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88491"
                           xFract="0.5489715"
                           y3="3.32437"
                           yFract="0.75147351"
                           z3="2.11875"
                           zFract="0.1258197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08174"
                           xFract="0.4673548"
                           y3="2.26134"
                           yFract="0.51117579"
                           z3="12.57897"
                           zFract="0.74698866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79131"
                           xFract="0.91735246"
                           y3="3.28168"
                           yFract="0.74182386"
                           z3="14.72169"
                           zFract="0.87423179"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.50557"
                           xFract="0.53952964"
                           y3="2.16582"
                           yFract="0.4895836"
                           z3="8.53023"
                           zFract="0.50655857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.49293"
                           xFract="0.70554396"
                           y3="3.65654"
                           yFract="0.82656062"
                           z3="10.59148"
                           zFract="0.6289637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s4;s4s11;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4s9;s5s6s13;s3s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s6s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30901"
                           xFract="0.93790198"
                           y3="4.29886"
                           yFract="0.97175713"
                           z3="4.1110"
                           zFract="0.24412733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21519"
                           xFract="0.31814942"
                           y3="0.71009"
                           yFract="0.160516"
                           z3="6.33578"
                           zFract="0.37624351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="-0.02989"
                           xFract="0.00242203"
                           y3="0.0732"
                           yFract="0.01654684"
                           z3="16.72831"
                           zFract="0.99339277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28745"
                           xFract="0.07459918"
                           y3="1.1579"
                           yFract="0.26174305"
                           z3="2.16769"
                           zFract="0.12872595"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.89071"
                           xFract="0.96887037"
                           y3="0.10123"
                           yFract="0.0228841"
                           z3="12.67161"
                           zFract="0.75248999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58005"
                           xFract="0.42660771"
                           y3="1.03773"
                           yFract="0.23457905"
                           z3="14.7182"
                           zFract="0.87402454"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23597"
                           xFract="0.05032456"
                           y3="0.03654"
                           yFract="0.00825991"
                           z3="8.40922"
                           zFract="0.49937252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24899"
                           xFract="0.21226255"
                           y3="1.44675"
                           yFract="0.32703766"
                           z3="10.57621"
                           zFract="0.6280569"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58463"
                           xFract="0.95219217"
                           y3="2.21586"
                           yFract="0.50089559"
                           z3="4.12565"
                           zFract="0.24499731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04606"
                           xFract="0.33152885"
                           y3="3.01301"
                           yFract="0.68109042"
                           z3="6.29419"
                           zFract="0.37377373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.24797"
                           xFract="0.00934236"
                           y3="2.2442"
                           yFract="0.50730078"
                           z3="0.00093"
                           zFract="0.00005523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.67284"
                           xFract="0.05775273"
                           y3="3.40841"
                           yFract="0.77047017"
                           z3="2.05933"
                           zFract="0.12229111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.70466"
                           xFract="0.9843012"
                           y3="2.29205"
                           yFract="0.51811836"
                           z3="12.56575"
                           zFract="0.7462036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.3405"
                           xFract="0.44892013"
                           y3="3.3821"
                           yFract="0.76452324"
                           z3="14.74811"
                           zFract="0.87580072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.91855"
                           xFract="0.07757911"
                           y3="2.27736"
                           yFract="0.51479666"
                           z3="8.47072"
                           zFract="0.50302463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97102"
                           xFract="0.21407947"
                           y3="3.57594"
                           yFract="0.80834045"
                           z3="10.4925"
                           zFract="0.62308587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21826"
                           xFract="0.44308706"
                           y3="4.29829"
                           yFract="0.97162772"
                           z3="4.25498"
                           zFract="0.25267743"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77512"
                           xFract="0.80703036"
                           y3="0.60159"
                           yFract="0.13599016"
                           z3="6.26603"
                           zFract="0.37210148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.08298"
                           xFract="0.47738129"
                           y3="4.3674"
                           yFract="0.98725006"
                           z3="16.77292"
                           zFract="0.99604189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19544"
                           xFract="0.56270286"
                           y3="1.17596"
                           yFract="0.26582606"
                           z3="2.10185"
                           zFract="0.12481611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.37009"
                           xFract="0.4738857"
                           y3="0.08764"
                           yFract="0.01981153"
                           z3="12.63573"
                           zFract="0.75035929"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12777"
                           xFract="0.92449469"
                           y3="1.03006"
                           yFract="0.23284581"
                           z3="14.79142"
                           zFract="0.87837263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88887"
                           xFract="0.58170389"
                           y3="0.14302"
                           yFract="0.03233029"
                           z3="8.5242"
                           zFract="0.50620049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7672"
                           xFract="0.70742871"
                           y3="1.46612"
                           yFract="0.3314168"
                           z3="10.66587"
                           zFract="0.63338127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10243"
                           xFract="0.44584342"
                           y3="2.03518"
                           yFract="0.46005236"
                           z3="4.23701"
                           zFract="0.2516103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49743"
                           xFract="0.80953058"
                           y3="2.83673"
                           yFract="0.64124292"
                           z3="6.31184"
                           zFract="0.37482186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.29236"
                           xFract="0.51574127"
                           y3="2.32464"
                           yFract="0.52548479"
                           z3="16.69264"
                           zFract="0.99127455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89076"
                           xFract="0.55043206"
                           y3="3.32716"
                           yFract="0.75210419"
                           z3="2.11106"
                           zFract="0.12536304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08183"
                           xFract="0.46619131"
                           y3="2.25089"
                           yFract="0.50881357"
                           z3="12.58131"
                           zFract="0.74712762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.78435"
                           xFract="0.91833973"
                           y3="3.30247"
                           yFract="0.74652343"
                           z3="14.7363"
                           zFract="0.87509939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.51341"
                           xFract="0.54224894"
                           y3="2.1763"
                           yFract="0.4919526"
                           z3="8.52627"
                           zFract="0.50632341"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.49767"
                           xFract="0.70712743"
                           y3="3.66234"
                           yFract="0.82787171"
                           z3="10.58808"
                           zFract="0.62876179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s4;s4s11;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29798"
                           xFract="0.93401906"
                           y3="4.28361"
                           yFract="0.96830987"
                           z3="4.1073"
                           zFract="0.24390761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20944"
                           xFract="0.31886043"
                           y3="0.72634"
                           yFract="0.16418931"
                           z3="6.34218"
                           zFract="0.37662357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="-0.01954"
                           xFract="0.00499297"
                           y3="0.07802"
                           yFract="0.0176364"
                           z3="16.71908"
                           zFract="0.99284466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28718"
                           xFract="0.07492443"
                           y3="1.16031"
                           yFract="0.26228783"
                           z3="2.16432"
                           zFract="0.12852582"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.88452"
                           xFract="0.96745514"
                           y3="0.09943"
                           yFract="0.02247721"
                           z3="12.67025"
                           zFract="0.75240922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58246"
                           xFract="0.4260408"
                           y3="1.02854"
                           yFract="0.23250165"
                           z3="14.71725"
                           zFract="0.87396813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24109"
                           xFract="0.0509991"
                           y3="0.03364"
                           yFract="0.00760437"
                           z3="8.40749"
                           zFract="0.49926979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24961"
                           xFract="0.21318075"
                           y3="1.4538"
                           yFract="0.32863131"
                           z3="10.57965"
                           zFract="0.62826118"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5687"
                           xFract="0.94917423"
                           y3="2.21675"
                           yFract="0.50109677"
                           z3="4.12314"
                           zFract="0.24484825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05505"
                           xFract="0.32870875"
                           y3="3.00363"
                           yFract="0.67897007"
                           z3="6.30485"
                           zFract="0.37440676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.23155"
                           xFract="0.01264045"
                           y3="2.24494"
                           yFract="0.50746806"
                           z3="16.83264"
                           zFract="0.9995883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6843"
                           xFract="0.05469661"
                           y3="3.40122"
                           yFract="0.76884487"
                           z3="2.0711"
                           zFract="0.12299006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.70065"
                           xFract="0.98223109"
                           y3="2.28068"
                           yFract="0.51554817"
                           z3="12.56561"
                           zFract="0.74619529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.35248"
                           xFract="0.45231313"
                           y3="3.39137"
                           yFract="0.76661873"
                           z3="14.75193"
                           zFract="0.87602756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.91397"
                           xFract="0.07885547"
                           y3="2.28072"
                           yFract="0.51555619"
                           z3="8.47053"
                           zFract="0.50301335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97404"
                           xFract="0.21152728"
                           y3="3.55859"
                           yFract="0.80441849"
                           z3="10.49051"
                           zFract="0.6229677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21554"
                           xFract="0.4428668"
                           y3="4.29163"
                           yFract="0.97012223"
                           z3="4.24861"
                           zFract="0.25229915"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77645"
                           xFract="0.80749757"
                           y3="0.60342"
                           yFract="0.13640383"
                           z3="6.25752"
                           zFract="0.37159612"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.07033"
                           xFract="0.48013124"
                           y3="4.36982"
                           yFract="0.9877971"
                           z3="16.7716"
                           zFract="0.9959635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18956"
                           xFract="0.56381566"
                           y3="1.19599"
                           yFract="0.27035383"
                           z3="2.10374"
                           zFract="0.12492835"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.36759"
                           xFract="0.47319849"
                           y3="0.08589"
                           yFract="0.01941594"
                           z3="12.63602"
                           zFract="0.75037651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.11974"
                           xFract="0.92140251"
                           y3="1.01661"
                           yFract="0.22980544"
                           z3="14.79782"
                           zFract="0.87875269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88388"
                           xFract="0.58040603"
                           y3="0.14018"
                           yFract="0.0316883"
                           z3="8.53387"
                           zFract="0.50677473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77125"
                           xFract="0.70721789"
                           y3="1.45724"
                           yFract="0.32940948"
                           z3="10.66163"
                           zFract="0.63312948"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09677"
                           xFract="0.44446413"
                           y3="2.03278"
                           yFract="0.45950984"
                           z3="4.23102"
                           zFract="0.25125459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49738"
                           xFract="0.81047586"
                           y3="2.84518"
                           yFract="0.64315304"
                           z3="6.3116"
                           zFract="0.37480761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.29938"
                           xFract="0.51738567"
                           y3="2.32703"
                           yFract="0.52602505"
                           z3="16.69665"
                           zFract="0.99151268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89665"
                           xFract="0.55198975"
                           y3="3.33074"
                           yFract="0.75291345"
                           z3="2.10322"
                           zFract="0.12489747"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08268"
                           xFract="0.46524893"
                           y3="2.24108"
                           yFract="0.50659602"
                           z3="12.58481"
                           zFract="0.74733546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.77827"
                           xFract="0.91936816"
                           y3="3.3221"
                           yFract="0.75096079"
                           z3="14.75035"
                           zFract="0.87593374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.52166"
                           xFract="0.54512536"
                           y3="2.18746"
                           yFract="0.49447532"
                           z3="8.52191"
                           zFract="0.5060645"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.50274"
                           xFract="0.70879246"
                           y3="3.66829"
                           yFract="0.8292167"
                           z3="10.58412"
                           zFract="0.62852663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s22s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28684"
                           xFract="0.93012365"
                           y3="4.26844"
                           yFract="0.96488069"
                           z3="4.10468"
                           zFract="0.24375203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20369"
                           xFract="0.31957144"
                           y3="0.74259"
                           yFract="0.16786262"
                           z3="6.34844"
                           zFract="0.37699531"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="-0.00883"
                           xFract="0.00765474"
                           y3="0.08302"
                           yFract="0.01876666"
                           z3="16.71176"
                           zFract="0.99240997"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2876"
                           xFract="0.07518693"
                           y3="1.16336"
                           yFract="0.26297728"
                           z3="2.16002"
                           zFract="0.12827047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.87896"
                           xFract="0.96612481"
                           y3="0.09729"
                           yFract="0.02199347"
                           z3="12.66879"
                           zFract="0.75232252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58438"
                           xFract="0.42541979"
                           y3="1.01972"
                           yFract="0.23050789"
                           z3="14.71605"
                           zFract="0.87389687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2462"
                           xFract="0.05159709"
                           y3="0.03008"
                           yFract="0.00679963"
                           z3="8.40622"
                           zFract="0.49919437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24988"
                           xFract="0.21391515"
                           y3="1.45983"
                           yFract="0.32999439"
                           z3="10.58221"
                           zFract="0.62841321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5534"
                           xFract="0.94612025"
                           y3="2.21623"
                           yFract="0.50097922"
                           z3="4.12138"
                           zFract="0.24474374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06419"
                           xFract="0.32574061"
                           y3="2.9932"
                           yFract="0.67661237"
                           z3="6.3158"
                           zFract="0.37505702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.21567"
                           xFract="0.01580571"
                           y3="2.24544"
                           yFract="0.50758109"
                           z3="16.82501"
                           zFract="0.9991352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.69528"
                           xFract="0.05178081"
                           y3="3.39444"
                           yFract="0.76731225"
                           z3="2.08238"
                           zFract="0.12365991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.69676"
                           xFract="0.98026019"
                           y3="2.26998"
                           yFract="0.51312943"
                           z3="12.56716"
                           zFract="0.74628734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.36362"
                           xFract="0.45533147"
                           y3="3.39878"
                           yFract="0.76829376"
                           z3="14.75429"
                           zFract="0.87616771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.91035"
                           xFract="0.07991"
                           y3="2.28378"
                           yFract="0.51624791"
                           z3="8.46976"
                           zFract="0.50296763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97784"
                           xFract="0.20895123"
                           y3="3.54238"
                           yFract="0.80075422"
                           z3="10.48866"
                           zFract="0.62285784"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2127"
                           xFract="0.44269715"
                           y3="4.28521"
                           yFract="0.96867099"
                           z3="4.24167"
                           zFract="0.25188703"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77826"
                           xFract="0.80818758"
                           y3="0.60639"
                           yFract="0.1370752"
                           z3="6.24912"
                           zFract="0.3710973"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.05755"
                           xFract="0.48307052"
                           y3="4.37369"
                           yFract="0.98867192"
                           z3="16.77178"
                           zFract="0.99597419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18421"
                           xFract="0.56501526"
                           y3="1.21587"
                           yFract="0.2748477"
                           z3="2.10531"
                           zFract="0.12502158"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.3652"
                           xFract="0.47249892"
                           y3="0.08384"
                           yFract="0.01895254"
                           z3="12.63617"
                           zFract="0.75038542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1114"
                           xFract="0.91842031"
                           y3="1.00467"
                           yFract="0.2271064"
                           z3="14.80323"
                           zFract="0.87907396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87836"
                           xFract="0.5789253"
                           y3="0.13664"
                           yFract="0.03088809"
                           z3="8.54307"
                           zFract="0.50732106"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77488"
                           xFract="0.70688078"
                           y3="1.44797"
                           yFract="0.327314"
                           z3="10.65581"
                           zFract="0.63278386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09051"
                           xFract="0.44299564"
                           y3="2.03063"
                           yFract="0.45902383"
                           z3="4.2251"
                           zFract="0.25090304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49767"
                           xFract="0.81152725"
                           y3="2.85398"
                           yFract="0.64514228"
                           z3="6.31151"
                           zFract="0.37480226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.30682"
                           xFract="0.51902978"
                           y3="2.32869"
                           yFract="0.52640029"
                           z3="16.70179"
                           zFract="0.99181791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90244"
                           xFract="0.5536228"
                           y3="3.33516"
                           yFract="0.75391259"
                           z3="2.09526"
                           zFract="0.12442477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08429"
                           xFract="0.46453898"
                           y3="2.23201"
                           yFract="0.50454575"
                           z3="12.58945"
                           zFract="0.747611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.77327"
                           xFract="0.92043735"
                           y3="3.34022"
                           yFract="0.75505681"
                           z3="14.76358"
                           zFract="0.87671938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.53026"
                           xFract="0.54813359"
                           y3="2.19918"
                           yFract="0.49712463"
                           z3="8.5172"
                           zFract="0.5057848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.50812"
                           xFract="0.71052382"
                           y3="3.67429"
                           yFract="0.830573"
                           z3="10.57965"
                           zFract="0.62826118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21s24;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27561"
                           xFract="0.92624001"
                           y3="4.25353"
                           yFract="0.96151028"
                           z3="4.1031"
                           zFract="0.2436582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19804"
                           xFract="0.32028846"
                           y3="0.75872"
                           yFract="0.1715088"
                           z3="6.35447"
                           zFract="0.37735339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00229"
                           xFract="0.01041825"
                           y3="0.08821"
                           yFract="0.01993986"
                           z3="16.70663"
                           zFract="0.99210533"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2887"
                           xFract="0.07538526"
                           y3="1.16702"
                           yFract="0.26380462"
                           z3="2.15485"
                           zFract="0.12796346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.87406"
                           xFract="0.964883"
                           y3="0.09479"
                           yFract="0.02142834"
                           z3="12.66726"
                           zFract="0.75223167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58578"
                           xFract="0.42475801"
                           y3="1.01144"
                           yFract="0.2286362"
                           z3="14.71467"
                           zFract="0.87381492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25126"
                           xFract="0.05212425"
                           y3="0.02598"
                           yFract="0.00587283"
                           z3="8.40545"
                           zFract="0.49914865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2499"
                           xFract="0.21447515"
                           y3="1.46475"
                           yFract="0.33110656"
                           z3="10.58383"
                           zFract="0.62850941"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53884"
                           xFract="0.94304387"
                           y3="2.21423"
                           yFract="0.50052712"
                           z3="4.12046"
                           zFract="0.2446891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07338"
                           xFract="0.32267452"
                           y3="2.98199"
                           yFract="0.67407835"
                           z3="6.32688"
                           zFract="0.37571499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.20039"
                           xFract="0.01883995"
                           y3="2.24582"
                           yFract="0.50766699"
                           z3="16.81773"
                           zFract="0.99870288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70561"
                           xFract="0.04905215"
                           y3="3.38819"
                           yFract="0.76589943"
                           z3="2.09296"
                           zFract="0.12428819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.69299"
                           xFract="0.97839982"
                           y3="2.26005"
                           yFract="0.51088476"
                           z3="12.57041"
                           zFract="0.74648033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.37377"
                           xFract="0.4579209"
                           y3="3.40411"
                           yFract="0.76949861"
                           z3="14.75516"
                           zFract="0.87621937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.90769"
                           xFract="0.08072686"
                           y3="2.2864"
                           yFract="0.51684016"
                           z3="8.46844"
                           zFract="0.50288924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98238"
                           xFract="0.20637613"
                           y3="3.52746"
                           yFract="0.79738156"
                           z3="10.48706"
                           zFract="0.62276283"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20987"
                           xFract="0.44255154"
                           y3="4.27902"
                           yFract="0.96727174"
                           z3="4.23427"
                           zFract="0.25144759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78043"
                           xFract="0.80907128"
                           y3="0.61045"
                           yFract="0.13799296"
                           z3="6.24091"
                           zFract="0.37060976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.0447"
                           xFract="0.48619078"
                           y3="4.37904"
                           yFract="0.98988129"
                           z3="16.77351"
                           zFract="0.99607692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17943"
                           xFract="0.56628123"
                           y3="1.23535"
                           yFract="0.27925115"
                           z3="2.10652"
                           zFract="0.12509343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.36292"
                           xFract="0.47177566"
                           y3="0.08139"
                           yFract="0.01839872"
                           z3="12.63611"
                           zFract="0.75038186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10277"
                           xFract="0.91558252"
                           y3="0.99451"
                           yFract="0.22480973"
                           z3="14.80753"
                           zFract="0.87932931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87239"
                           xFract="0.5772864"
                           y3="0.13248"
                           yFract="0.02994772"
                           z3="8.55167"
                           zFract="0.50783176"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77802"
                           xFract="0.70640931"
                           y3="1.43836"
                           yFract="0.32514166"
                           z3="10.64848"
                           zFract="0.63234858"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08359"
                           xFract="0.44141942"
                           y3="2.02867"
                           yFract="0.45858077"
                           z3="4.21932"
                           zFract="0.2505598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4983"
                           xFract="0.81268024"
                           y3="2.86309"
                           yFract="0.64720159"
                           z3="6.31155"
                           zFract="0.37480464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.31473"
                           xFract="0.52068001"
                           y3="2.32959"
                           yFract="0.52660374"
                           z3="16.70797"
                           zFract="0.9921849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90797"
                           xFract="0.55530893"
                           y3="3.3405"
                           yFract="0.75511969"
                           z3="2.08721"
                           zFract="0.12394673"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08662"
                           xFract="0.46406265"
                           y3="2.22376"
                           yFract="0.50268083"
                           z3="12.5952"
                           zFract="0.74795246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76951"
                           xFract="0.92154133"
                           y3="3.3565"
                           yFract="0.7587369"
                           z3="14.77574"
                           zFract="0.87744149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.53914"
                           xFract="0.55124976"
                           y3="2.21137"
                           yFract="0.49988018"
                           z3="8.5122"
                           zFract="0.50548788"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.51378"
                           xFract="0.71230435"
                           y3="3.68024"
                           yFract="0.831918"
                           z3="10.57472"
                           zFract="0.62796842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26435"
                           xFract="0.92240135"
                           y3="4.23907"
                           yFract="0.9582416"
                           z3="4.10253"
                           zFract="0.24362435"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19261"
                           xFract="0.3210203"
                           y3="0.7746"
                           yFract="0.17509847"
                           z3="6.3602"
                           zFract="0.37769366"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01387"
                           xFract="0.01330006"
                           y3="0.09365"
                           yFract="0.02116957"
                           z3="16.70394"
                           zFract="0.99194558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29049"
                           xFract="0.07551181"
                           y3="1.17124"
                           yFract="0.26475855"
                           z3="2.1489"
                           zFract="0.12761012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86984"
                           xFract="0.96372797"
                           y3="0.09188"
                           yFract="0.02077053"
                           z3="12.6657"
                           zFract="0.75213903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58662"
                           xFract="0.42406233"
                           y3="1.00383"
                           yFract="0.22691596"
                           z3="14.7132"
                           zFract="0.87372762"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25625"
                           xFract="0.05258573"
                           y3="0.02142"
                           yFract="0.00484204"
                           z3="8.4052"
                           zFract="0.4991338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24975"
                           xFract="0.21487076"
                           y3="1.46851"
                           yFract="0.33195651"
                           z3="10.5845"
                           zFract="0.6285492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52515"
                           xFract="0.93995809"
                           y3="2.21064"
                           yFract="0.4997156"
                           z3="4.12045"
                           zFract="0.24468851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08254"
                           xFract="0.31954875"
                           y3="2.9702"
                           yFract="0.67141322"
                           z3="6.33791"
                           zFract="0.37637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.18574"
                           xFract="0.02174859"
                           y3="2.24618"
                           yFract="0.50774837"
                           z3="16.81087"
                           zFract="0.99829551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71515"
                           xFract="0.04655274"
                           y3="3.3826"
                           yFract="0.76463581"
                           z3="2.10266"
                           zFract="0.12486421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.68931"
                           xFract="0.97664975"
                           y3="2.25094"
                           yFract="0.50882544"
                           z3="12.57536"
                           zFract="0.74677428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.3828"
                           xFract="0.46003339"
                           y3="3.40716"
                           yFract="0.77018806"
                           z3="14.75455"
                           zFract="0.87618315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.9060"
                           xFract="0.08129053"
                           y3="2.28846"
                           yFract="0.51730582"
                           z3="8.4666"
                           zFract="0.50277997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98766"
                           xFract="0.20381891"
                           y3="3.51398"
                           yFract="0.7943344"
                           z3="10.48577"
                           zFract="0.62268622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20715"
                           xFract="0.44241265"
                           y3="4.27308"
                           yFract="0.96592901"
                           z3="4.2265"
                           zFract="0.25098618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78281"
                           xFract="0.81010797"
                           y3="0.6155"
                           yFract="0.13913451"
                           z3="6.23295"
                           zFract="0.37013706"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.03179"
                           xFract="0.48949119"
                           y3="4.38588"
                           yFract="0.99142747"
                           z3="16.77683"
                           zFract="0.99627408"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17522"
                           xFract="0.56758758"
                           y3="1.2542"
                           yFract="0.28351219"
                           z3="2.10733"
                           zFract="0.12514153"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.36072"
                           xFract="0.47101494"
                           y3="0.07847"
                           yFract="0.01773865"
                           z3="12.6358"
                           zFract="0.75036345"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.09389"
                           xFract="0.91292524"
                           y3="0.98638"
                           yFract="0.22297195"
                           z3="14.81066"
                           zFract="0.87951518"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86604"
                           xFract="0.57550756"
                           y3="0.12774"
                           yFract="0.02887624"
                           z3="8.55954"
                           zFract="0.50829911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78063"
                           xFract="0.70580356"
                           y3="1.42848"
                           yFract="0.32290829"
                           z3="10.63974"
                           zFract="0.63182956"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07592"
                           xFract="0.43970994"
                           y3="2.02683"
                           yFract="0.45816484"
                           z3="4.21375"
                           zFract="0.25022903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49923"
                           xFract="0.81392813"
                           y3="2.87252"
                           yFract="0.64933324"
                           z3="6.31167"
                           zFract="0.37481176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.32317"
                           xFract="0.52234809"
                           y3="2.32973"
                           yFract="0.52663539"
                           z3="16.71509"
                           zFract="0.99260772"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91308"
                           xFract="0.55702135"
                           y3="3.3468"
                           yFract="0.75654381"
                           z3="2.07913"
                           zFract="0.12346691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.08965"
                           xFract="0.46382622"
                           y3="2.21642"
                           yFract="0.50102163"
                           z3="12.60199"
                           zFract="0.74835568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76712"
                           xFract="0.92267275"
                           y3="3.37065"
                           yFract="0.76193551"
                           z3="14.78661"
                           zFract="0.878087"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.54824"
                           xFract="0.55445081"
                           y3="2.22393"
                           yFract="0.50271936"
                           z3="8.50696"
                           zFract="0.50517671"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.51968"
                           xFract="0.71411378"
                           y3="3.68603"
                           yFract="0.83322683"
                           z3="10.56941"
                           zFract="0.62765309"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.25309"
                           xFract="0.91863277"
                           y3="4.22523"
                           yFract="0.95511307"
                           z3="4.10293"
                           zFract="0.2436481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18751"
                           xFract="0.32177944"
                           y3="0.79015"
                           yFract="0.17861354"
                           z3="6.36557"
                           zFract="0.37801256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02593"
                           xFract="0.01630862"
                           y3="0.09938"
                           yFract="0.02246484"
                           z3="16.70388"
                           zFract="0.99194202"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29298"
                           xFract="0.07555897"
                           y3="1.17597"
                           yFract="0.26582777"
                           z3="2.14225"
                           zFract="0.12721522"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86633"
                           xFract="0.96266446"
                           y3="0.08855"
                           yFract="0.02001779"
                           z3="12.66414"
                           zFract="0.75204639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58688"
                           xFract="0.4233424"
                           y3="0.99701"
                           yFract="0.2253743"
                           z3="14.71169"
                           zFract="0.87363795"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26113"
                           xFract="0.05298611"
                           y3="0.01651"
                           yFract="0.00373214"
                           z3="8.40548"
                           zFract="0.49915043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24952"
                           xFract="0.21511734"
                           y3="1.47109"
                           yFract="0.33253972"
                           z3="10.58422"
                           zFract="0.62853257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51241"
                           xFract="0.93687066"
                           y3="2.20539"
                           yFract="0.49852883"
                           z3="4.12141"
                           zFract="0.24474552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.09161"
                           xFract="0.31640556"
                           y3="2.9581"
                           yFract="0.66867801"
                           z3="6.34873"
                           zFract="0.37701253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.17174"
                           xFract="0.02454129"
                           y3="2.24664"
                           yFract="0.50785236"
                           z3="16.80449"
                           zFract="0.99791664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72373"
                           xFract="0.0443283"
                           y3="3.37778"
                           yFract="0.76354625"
                           z3="2.11131"
                           zFract="0.12537788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.68571"
                           xFract="0.97501141"
                           y3="2.24268"
                           yFract="0.50695827"
                           z3="12.58193"
                           zFract="0.74716444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.39057"
                           xFract="0.4616223"
                           y3="3.40776"
                           yFract="0.77032369"
                           z3="14.75252"
                           zFract="0.8760626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.90528"
                           xFract="0.08158633"
                           y3="2.28983"
                           yFract="0.51761551"
                           z3="8.46427"
                           zFract="0.50264161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.99363"
                           xFract="0.20129841"
                           y3="3.50202"
                           yFract="0.79163085"
                           z3="10.4849"
                           zFract="0.62263456"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20467"
                           xFract="0.44225277"
                           y3="4.26737"
                           yFract="0.96463827"
                           z3="4.21845"
                           zFract="0.25050813"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78529"
                           xFract="0.81126823"
                           y3="0.62147"
                           yFract="0.14048403"
                           z3="6.2253"
                           zFract="0.36968277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.01883"
                           xFract="0.49296868"
                           y3="4.3942"
                           yFract="0.99330821"
                           z3="16.78171"
                           zFract="0.99656387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17158"
                           xFract="0.56890945"
                           y3="1.2722"
                           yFract="0.28758109"
                           z3="2.10773"
                           zFract="0.12516529"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.35859"
                           xFract="0.47020577"
                           y3="0.0750"
                           yFract="0.01695426"
                           z3="12.63518"
                           zFract="0.75032663"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.0848"
                           xFract="0.91047776"
                           y3="0.98047"
                           yFract="0.22163599"
                           z3="14.81256"
                           zFract="0.87962801"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.85936"
                           xFract="0.57360534"
                           y3="0.12248"
                           yFract="0.02768722"
                           z3="8.56657"
                           zFract="0.50871658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78265"
                           xFract="0.70505859"
                           y3="1.41839"
                           yFract="0.32062745"
                           z3="10.62972"
                           zFract="0.63123454"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06743"
                           xFract="0.43784558"
                           y3="2.02504"
                           yFract="0.45776021"
                           z3="4.20843"
                           zFract="0.24991311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50044"
                           xFract="0.81526587"
                           y3="2.88226"
                           yFract="0.65153497"
                           z3="6.31186"
                           zFract="0.37482305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.33216"
                           xFract="0.5240402"
                           y3="2.32913"
                           yFract="0.52649976"
                           z3="16.72302"
                           zFract="0.99307863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91766"
                           xFract="0.55874529"
                           y3="3.35412"
                           yFract="0.7581985"
                           z3="2.07103"
                           zFract="0.1229859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.09335"
                           xFract="0.46382492"
                           y3="2.2100"
                           yFract="0.49957039"
                           z3="12.60973"
                           zFract="0.74881531"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76619"
                           xFract="0.92382213"
                           y3="3.38243"
                           yFract="0.76459837"
                           z3="14.79602"
                           zFract="0.8786458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.5575"
                           xFract="0.55771484"
                           y3="2.23677"
                           yFract="0.50562185"
                           z3="8.50154"
                           zFract="0.50485485"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.5258"
                           xFract="0.71593915"
                           y3="3.69158"
                           yFract="0.83448141"
                           z3="10.56375"
                           zFract="0.62731698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1;s2;s3;s4;s5;;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18s25;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2419"
                           xFract="0.91496493"
                           y3="4.21216"
                           yFract="0.95215859"
                           z3="4.10422"
                           zFract="0.24372471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18281"
                           xFract="0.32257054"
                           y3="0.80529"
                           yFract="0.18203594"
                           z3="6.37052"
                           zFract="0.37830651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03851"
                           xFract="0.01945288"
                           y3="0.10541"
                           yFract="0.02382792"
                           z3="16.70654"
                           zFract="0.99209998"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29614"
                           xFract="0.07553034"
                           y3="1.18119"
                           yFract="0.26700775"
                           z3="2.1350"
                           zFract="0.12678469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86356"
                           xFract="0.96169609"
                           y3="0.08478"
                           yFract="0.01916558"
                           z3="12.6626"
                           zFract="0.75195494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58654"
                           xFract="0.42260334"
                           y3="0.99106"
                           yFract="0.22402931"
                           z3="14.71022"
                           zFract="0.87355066"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26589"
                           xFract="0.05333587"
                           y3="0.01136"
                           yFract="0.00256798"
                           z3="8.40631"
                           zFract="0.49919972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2493"
                           xFract="0.21523137"
                           y3="1.47248"
                           yFract="0.33285393"
                           z3="10.58301"
                           zFract="0.62846071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50072"
                           xFract="0.93379665"
                           y3="2.19844"
                           yFract="0.49695779"
                           z3="4.12338"
                           zFract="0.2448625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1005"
                           xFract="0.31328517"
                           y3="2.94589"
                           yFract="0.66591794"
                           z3="6.35918"
                           zFract="0.37763309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.1584"
                           xFract="0.02722852"
                           y3="2.24731"
                           yFract="0.50800381"
                           z3="16.79864"
                           zFract="0.99756924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73123"
                           xFract="0.042417"
                           y3="3.37386"
                           yFract="0.76266014"
                           z3="2.1188"
                           zFract="0.12582267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.68217"
                           xFract="0.97348314"
                           y3="2.23529"
                           yFract="0.50528776"
                           z3="12.59004"
                           zFract="0.74764604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.3970"
                           xFract="0.46266179"
                           y3="3.40582"
                           yFract="0.76988516"
                           z3="14.74915"
                           zFract="0.87586247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.90553"
                           xFract="0.08160068"
                           y3="2.29039"
                           yFract="0.5177421"
                           z3="8.46154"
                           zFract="0.50247949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.00029"
                           xFract="0.19882255"
                           y3="3.49165"
                           yFract="0.78928671"
                           z3="10.4845"
                           zFract="0.6226108"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20255"
                           xFract="0.44204842"
                           y3="4.26189"
                           yFract="0.96339951"
                           z3="4.21019"
                           zFract="0.25001762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78774"
                           xFract="0.81251755"
                           y3="0.62828"
                           yFract="0.14202343"
                           z3="6.21801"
                           zFract="0.36924986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-0.00582"
                           xFract="0.49661644"
                           y3="4.40394"
                           yFract="0.99550994"
                           z3="16.78808"
                           zFract="0.99694215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16852"
                           xFract="0.57022845"
                           y3="1.28917"
                           yFract="0.29141715"
                           z3="2.10769"
                           zFract="0.12516291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.35653"
                           xFract="0.46934361"
                           y3="0.07094"
                           yFract="0.0160365"
                           z3="12.63419"
                           zFract="0.75026784"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07557"
                           xFract="0.90826848"
                           y3="0.97691"
                           yFract="0.22083125"
                           z3="14.8132"
                           zFract="0.87966602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8524"
                           xFract="0.57159405"
                           y3="0.11674"
                           yFract="0.02638969"
                           z3="8.57263"
                           zFract="0.50907645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78408"
                           xFract="0.70418115"
                           y3="1.40815"
                           yFract="0.3183127"
                           z3="10.61857"
                           zFract="0.63057241"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05805"
                           xFract="0.43580473"
                           y3="2.02323"
                           yFract="0.45735105"
                           z3="4.2034"
                           zFract="0.24961441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50189"
                           xFract="0.81668563"
                           y3="2.89231"
                           yFract="0.65380677"
                           z3="6.31209"
                           zFract="0.3748367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.34173"
                           xFract="0.52576447"
                           y3="2.32781"
                           yFract="0.52620138"
                           z3="16.73166"
                           zFract="0.99359171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92158"
                           xFract="0.56046097"
                           y3="3.36251"
                           yFract="0.76009505"
                           z3="2.06297"
                           zFract="0.12250726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.09765"
                           xFract="0.4640496"
                           y3="2.20454"
                           yFract="0.49833616"
                           z3="12.61833"
                           zFract="0.74932601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7668"
                           xFract="0.92498364"
                           y3="3.39165"
                           yFract="0.76668255"
                           z3="14.80385"
                           zFract="0.87911078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.56684"
                           xFract="0.56101487"
                           y3="2.24979"
                           yFract="0.50856502"
                           z3="8.49597"
                           zFract="0.50452408"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.53209"
                           xFract="0.71775711"
                           y3="3.69677"
                           yFract="0.83565461"
                           z3="10.55781"
                           zFract="0.62696424"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1;s2;s3;s4;s5;;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.23082"
                           xFract="0.91142147"
                           y3="4.2000"
                           yFract="0.94940983"
                           z3="4.10635"
                           zFract="0.2438512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17862"
                           xFract="0.32340611"
                           y3="0.81994"
                           yFract="0.18534757"
                           z3="6.37503"
                           zFract="0.37857433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05162"
                           xFract="0.02273819"
                           y3="0.11177"
                           yFract="0.0252656"
                           z3="16.71198"
                           zFract="0.99242303"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29998"
                           xFract="0.07541946"
                           y3="1.18686"
                           yFract="0.26828945"
                           z3="2.12724"
                           zFract="0.12632387"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86153"
                           xFract="0.96082059"
                           y3="0.08055"
                           yFract="0.01820939"
                           z3="12.66111"
                           zFract="0.75186646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5856"
                           xFract="0.4218508"
                           y3="0.98603"
                           yFract="0.22289227"
                           z3="14.70887"
                           zFract="0.87347049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27052"
                           xFract="0.05364435"
                           y3="0.00607"
                           yFract="0.00137218"
                           z3="8.40767"
                           zFract="0.49928048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24917"
                           xFract="0.21523079"
                           y3="1.4727"
                           yFract="0.33290366"
                           z3="10.58091"
                           zFract="0.62833601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49013"
                           xFract="0.93074131"
                           y3="2.18975"
                           yFract="0.49499341"
                           z3="4.12641"
                           zFract="0.24504244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10912"
                           xFract="0.31023347"
                           y3="2.93382"
                           yFract="0.66318952"
                           z3="6.36909"
                           zFract="0.37822159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.14571"
                           xFract="0.0298258"
                           y3="2.24831"
                           yFract="0.50822987"
                           z3="16.79337"
                           zFract="0.99725629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73751"
                           xFract="0.0408587"
                           y3="3.37095"
                           yFract="0.76200233"
                           z3="2.12507"
                           zFract="0.12619501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.67866"
                           xFract="0.97205795"
                           y3="2.22876"
                           yFract="0.50381166"
                           z3="12.59959"
                           zFract="0.74821316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.40199"
                           xFract="0.46312327"
                           y3="3.40126"
                           yFract="0.76885437"
                           z3="14.74457"
                           zFract="0.8755905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.90673"
                           xFract="0.08132394"
                           y3="2.29002"
                           yFract="0.51765846"
                           z3="8.45849"
                           zFract="0.50229837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.00761"
                           xFract="0.19640284"
                           y3="3.48292"
                           yFract="0.78731329"
                           z3="10.48465"
                           zFract="0.62261971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20091"
                           xFract="0.44177383"
                           y3="4.25662"
                           yFract="0.96220823"
                           z3="4.2018"
                           zFract="0.24951939"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79003"
                           xFract="0.8138192"
                           y3="0.63583"
                           yFract="0.14373011"
                           z3="6.21114"
                           zFract="0.3688419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.00727"
                           xFract="0.50043358"
                           y3="4.41504"
                           yFract="0.99801909"
                           z3="16.79584"
                           zFract="0.99740297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1660"
                           xFract="0.57151753"
                           y3="1.30494"
                           yFract="0.29498196"
                           z3="2.10723"
                           zFract="0.1251356"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.35452"
                           xFract="0.46841778"
                           y3="0.06623"
                           yFract="0.0149718"
                           z3="12.63277"
                           zFract="0.75018352"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06623"
                           xFract="0.90631119"
                           y3="0.97577"
                           yFract="0.22057355"
                           z3="14.81261"
                           zFract="0.87963098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8452"
                           xFract="0.56948379"
                           y3="0.11054"
                           yFract="0.02498818"
                           z3="8.57759"
                           zFract="0.50937099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7849"
                           xFract="0.70317865"
                           y3="1.39786"
                           yFract="0.31598665"
                           z3="10.60648"
                           zFract="0.62985445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04774"
                           xFract="0.43357165"
                           y3="2.02133"
                           yFract="0.45692156"
                           z3="4.19869"
                           zFract="0.24933471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50355"
                           xFract="0.81818154"
                           y3="2.90267"
                           yFract="0.65614864"
                           z3="6.31232"
                           zFract="0.37485036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.35192"
                           xFract="0.52753553"
                           y3="2.32583"
                           yFract="0.5257538"
                           z3="16.74087"
                           zFract="0.99413863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92473"
                           xFract="0.56215024"
                           y3="3.3720"
                           yFract="0.76224027"
                           z3="2.05498"
                           zFract="0.12203279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.10252"
                           xFract="0.46449549"
                           y3="2.20005"
                           yFract="0.4973212"
                           z3="12.62766"
                           zFract="0.74988006"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76898"
                           xFract="0.92614959"
                           y3="3.39819"
                           yFract="0.76816092"
                           z3="14.81002"
                           zFract="0.87947717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.57619"
                           xFract="0.5643259"
                           y3="2.26289"
                           yFract="0.51152627"
                           z3="8.4903"
                           zFract="0.50418737"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.53853"
                           xFract="0.71955357"
                           y3="3.70151"
                           yFract="0.83672609"
                           z3="10.55164"
                           zFract="0.62659784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s11s14;s4s9;s5s6s13;s5s6s13;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s6s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21992"
                           xFract="0.90802627"
                           y3="4.18884"
                           yFract="0.94688711"
                           z3="4.10924"
                           zFract="0.24402282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17501"
                           xFract="0.32429079"
                           y3="0.83402"
                           yFract="0.18853035"
                           z3="6.37905"
                           zFract="0.37881305"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06525"
                           xFract="0.02616148"
                           y3="0.11845"
                           yFract="0.02677562"
                           z3="16.72013"
                           zFract="0.99290701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30445"
                           xFract="0.07523271"
                           y3="1.19295"
                           yFract="0.26966609"
                           z3="2.11907"
                           zFract="0.1258387"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86026"
                           xFract="0.96004301"
                           y3="0.07587"
                           yFract="0.01715147"
                           z3="12.65969"
                           zFract="0.75178213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58407"
                           xFract="0.42108901"
                           y3="0.98194"
                           yFract="0.22196773"
                           z3="14.70771"
                           zFract="0.8734016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2750"
                           xFract="0.05392122"
                           y3="0.00076"
                           yFract="0.00017186"
                           z3="8.40955"
                           zFract="0.49939212"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2492"
                           xFract="0.21513268"
                           y3="1.47178"
                           yFract="0.33269569"
                           z3="10.57797"
                           zFract="0.62816142"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48068"
                           xFract="0.92771474"
                           y3="2.17934"
                           yFract="0.49264023"
                           z3="4.13048"
                           zFract="0.24528413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.11738"
                           xFract="0.30729179"
                           y3="2.9221"
                           yFract="0.66054021"
                           z3="6.37831"
                           zFract="0.37876911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.13366"
                           xFract="0.03234752"
                           y3="2.24975"
                           yFract="0.50855538"
                           z3="16.7887"
                           zFract="0.99697897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74248"
                           xFract="0.0396823"
                           y3="3.36915"
                           yFract="0.76159544"
                           z3="2.13006"
                           zFract="0.12649133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.67518"
                           xFract="0.97073245"
                           y3="2.22306"
                           yFract="0.50252317"
                           z3="12.61043"
                           zFract="0.74885688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4055"
                           xFract="0.46299662"
                           y3="3.39406"
                           yFract="0.76722681"
                           z3="14.73895"
                           zFract="0.87525676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.90889"
                           xFract="0.08074286"
                           y3="2.28862"
                           yFract="0.51734199"
                           z3="8.4552"
                           zFract="0.502103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.01556"
                           xFract="0.19404629"
                           y3="3.47584"
                           yFract="0.78571286"
                           z3="10.48542"
                           zFract="0.62266544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19987"
                           xFract="0.44140665"
                           y3="4.25157"
                           yFract="0.96106668"
                           z3="4.19332"
                           zFract="0.24901582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79207"
                           xFract="0.81514875"
                           y3="0.64406"
                           yFract="0.1455905"
                           z3="6.20473"
                           zFract="0.36846125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.57456"
                           xFract="0.50441623"
                           y3="0.00361"
                           yFract="0.00081661"
                           z3="16.80484"
                           zFract="0.99793742"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16399"
                           xFract="0.57275273"
                           y3="1.31935"
                           yFract="0.29823934"
                           z3="2.10635"
                           zFract="0.12508334"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.35258"
                           xFract="0.46743218"
                           y3="0.06087"
                           yFract="0.01376017"
                           z3="12.63088"
                           zFract="0.75007128"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.05687"
                           xFract="0.90461898"
                           y3="0.97701"
                           yFract="0.22085385"
                           z3="14.81082"
                           zFract="0.87952468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83781"
                           xFract="0.56728886"
                           y3="0.10392"
                           yFract="0.02349173"
                           z3="8.58134"
                           zFract="0.50959368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78512"
                           xFract="0.70206208"
                           y3="1.3876"
                           yFract="0.31366737"
                           z3="10.59363"
                           zFract="0.62909137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03644"
                           xFract="0.43112893"
                           y3="2.01929"
                           yFract="0.45646041"
                           z3="4.19433"
                           zFract="0.24907579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5054"
                           xFract="0.81975194"
                           y3="2.91336"
                           yFract="0.65856512"
                           z3="6.31251"
                           zFract="0.37486164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.36275"
                           xFract="0.52936518"
                           y3="2.32326"
                           yFract="0.52517285"
                           z3="16.75054"
                           zFract="0.99471288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92704"
                           xFract="0.56380165"
                           y3="3.38261"
                           yFract="0.76463866"
                           z3="2.0471"
                           zFract="0.12156484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.10789"
                           xFract="0.46514664"
                           y3="2.19651"
                           yFract="0.49652098"
                           z3="12.63758"
                           zFract="0.75046915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7727"
                           xFract="0.9273062"
                           y3="3.40198"
                           yFract="0.76901765"
                           z3="14.81451"
                           zFract="0.87974381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.58546"
                           xFract="0.567619"
                           y3="2.27597"
                           yFract="0.51448301"
                           z3="8.48458"
                           zFract="0.5038477"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.54505"
                           xFract="0.7213058"
                           y3="3.70572"
                           yFract="0.83767776"
                           z3="10.54529"
                           zFract="0.62622075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1;s2;s3;s4;s5;s6;s7s8s10;s8s15;s1s10;s2s9;s3s6;s4s9;s5s6s13;s5s6s13s19;s7s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s27;s2s7s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20927"
                           xFract="0.90480095"
                           y3="4.17875"
                           yFract="0.94460626"
                           z3="4.11283"
                           zFract="0.244236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17206"
                           xFract="0.32523008"
                           y3="0.84744"
                           yFract="0.19156394"
                           z3="6.38258"
                           zFract="0.37902268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0794"
                           xFract="0.02971707"
                           y3="0.1254"
                           yFract="0.02834667"
                           z3="16.73087"
                           zFract="0.99354479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30955"
                           xFract="0.07496784"
                           y3="1.19944"
                           yFract="0.27113315"
                           z3="2.11059"
                           zFract="0.12533513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.85976"
                           xFract="0.95936644"
                           y3="0.07075"
                           yFract="0.0159941"
                           z3="12.65835"
                           zFract="0.75170256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58193"
                           xFract="0.42031744"
                           y3="0.97882"
                           yFract="0.22126245"
                           z3="14.70682"
                           zFract="0.87334875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.27475"
                           xFract="0.05418154"
                           y3="4.41935"
                           yFract="0.99899286"
                           z3="8.41194"
                           zFract="0.49953405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24945"
                           xFract="0.21495557"
                           y3="1.46978"
                           yFract="0.33224359"
                           z3="10.57427"
                           zFract="0.6279417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47239"
                           xFract="0.92472086"
                           y3="2.16721"
                           yFract="0.48989824"
                           z3="4.13559"
                           zFract="0.24558758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12522"
                           xFract="0.30449677"
                           y3="2.91095"
                           yFract="0.65801976"
                           z3="6.38669"
                           zFract="0.37926674"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.12223"
                           xFract="0.03481116"
                           y3="2.25175"
                           yFract="0.50900748"
                           z3="16.78465"
                           zFract="0.99673846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74603"
                           xFract="0.03891952"
                           y3="3.36855"
                           yFract="0.76145981"
                           z3="2.13378"
                           zFract="0.12671224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.67171"
                           xFract="0.96950271"
                           y3="2.21819"
                           yFract="0.50142231"
                           z3="12.62243"
                           zFract="0.74956949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4075"
                           xFract="0.46228163"
                           y3="3.38427"
                           yFract="0.76501379"
                           z3="14.73248"
                           zFract="0.87487254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.91198"
                           xFract="0.07985199"
                           y3="2.28609"
                           yFract="0.51677008"
                           z3="8.4518"
                           zFract="0.50190109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.0241"
                           xFract="0.19176074"
                           y3="3.47041"
                           yFract="0.7844854"
                           z3="10.48683"
                           zFract="0.62274917"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19956"
                           xFract="0.44091916"
                           y3="4.24672"
                           yFract="0.95997034"
                           z3="4.18481"
                           zFract="0.24851046"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79375"
                           xFract="0.81647226"
                           y3="0.65286"
                           yFract="0.14757974"
                           z3="6.19883"
                           zFract="0.36811088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.58791"
                           xFract="0.50856231"
                           y3="0.01717"
                           yFract="0.00388185"
                           z3="16.8149"
                           zFract="0.99853483"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16245"
                           xFract="0.57391154"
                           y3="1.33227"
                           yFract="0.3011599"
                           z3="2.10508"
                           zFract="0.12500792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.35071"
                           xFract="0.4663823"
                           y3="0.05482"
                           yFract="0.01239257"
                           z3="12.62849"
                           zFract="0.74992935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.04755"
                           xFract="0.90319569"
                           y3="0.98056"
                           yFract="0.22165633"
                           z3="14.80789"
                           zFract="0.87935069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83024"
                           xFract="0.56501235"
                           y3="0.09689"
                           yFract="0.02190259"
                           z3="8.58378"
                           zFract="0.50973858"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78475"
                           xFract="0.7008447"
                           y3="1.37747"
                           yFract="0.31137749"
                           z3="10.58022"
                           zFract="0.62829503"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02412"
                           xFract="0.42846167"
                           y3="2.01703"
                           yFract="0.45594954"
                           z3="4.19031"
                           zFract="0.24883707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5074"
                           xFract="0.82138788"
                           y3="2.92437"
                           yFract="0.66105393"
                           z3="6.31265"
                           zFract="0.37486996"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.37421"
                           xFract="0.53126053"
                           y3="2.32018"
                           yFract="0.52447662"
                           z3="16.76053"
                           zFract="0.99530612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92843"
                           xFract="0.56540181"
                           y3="3.39436"
                           yFract="0.76729474"
                           z3="2.0394"
                           zFract="0.12110758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.11371"
                           xFract="0.46599212"
                           y3="2.19391"
                           yFract="0.49593325"
                           z3="12.64793"
                           zFract="0.75108378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.77794"
                           xFract="0.92845181"
                           y3="3.40304"
                           yFract="0.76925726"
                           z3="14.81737"
                           zFract="0.87991365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.59457"
                           xFract="0.57086497"
                           y3="2.28891"
                           yFract="0.51740809"
                           z3="8.47883"
                           zFract="0.50350624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.55161"
                           xFract="0.72299464"
                           y3="3.7093"
                           yFract="0.83848702"
                           z3="10.53881"
                           zFract="0.62583594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10;s2s9;s3s6;s4s9;s5s6s13;s5s6s13s19;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s27;s2s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19895"
                           xFract="0.90176796"
                           y3="4.16979"
                           yFract="0.94258085"
                           z3="4.11702"
                           zFract="0.24448482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16987"
                           xFract="0.32623564"
                           y3="0.86013"
                           yFract="0.19443251"
                           z3="6.3856"
                           zFract="0.37920202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09404"
                           xFract="0.03339233"
                           y3="0.13256"
                           yFract="0.02996519"
                           z3="16.74399"
                           zFract="0.99432391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31524"
                           xFract="0.07463042"
                           y3="1.20631"
                           yFract="0.27268611"
                           z3="2.10192"
                           zFract="0.12482027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86002"
                           xFract="0.95879231"
                           y3="0.06522"
                           yFract="0.01474404"
                           z3="12.6571"
                           zFract="0.75162833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57922"
                           xFract="0.41954052"
                           y3="0.97664"
                           yFract="0.22076967"
                           z3="14.70627"
                           zFract="0.87331609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.27055"
                           xFract="0.0544375"
                           y3="4.41434"
                           yFract="0.99786035"
                           z3="8.41481"
                           zFract="0.49970448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24997"
                           xFract="0.21471716"
                           y3="1.46677"
                           yFract="0.33156318"
                           z3="10.56987"
                           zFract="0.62768041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46524"
                           xFract="0.92176591"
                           y3="2.15345"
                           yFract="0.48678779"
                           z3="4.14168"
                           zFract="0.24594923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13254"
                           xFract="0.30189057"
                           y3="2.90057"
                           yFract="0.65567336"
                           z3="6.39406"
                           zFract="0.3797044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.11138"
                           xFract="0.03723586"
                           y3="2.25441"
                           yFract="0.50960878"
                           z3="16.78124"
                           zFract="0.99653596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74808"
                           xFract="0.03859619"
                           y3="3.36924"
                           yFract="0.76161578"
                           z3="2.13624"
                           zFract="0.12685832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66826"
                           xFract="0.96836505"
                           y3="2.2141"
                           yFract="0.50049776"
                           z3="12.63542"
                           zFract="0.75034088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.40799"
                           xFract="0.46099074"
                           y3="3.3720"
                           yFract="0.76224015"
                           z3="14.72537"
                           zFract="0.87445032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.9160"
                           xFract="0.07864117"
                           y3="2.28234"
                           yFract="0.51592239"
                           z3="8.4484"
                           zFract="0.50169918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.03319"
                           xFract="0.18954835"
                           y3="3.46658"
                           yFract="0.78361963"
                           z3="10.48893"
                           zFract="0.62287387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20009"
                           xFract="0.44028758"
                           y3="4.24205"
                           yFract="0.95891468"
                           z3="4.17632"
                           zFract="0.24800629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79499"
                           xFract="0.81776614"
                           y3="0.66216"
                           yFract="0.149682"
                           z3="6.19349"
                           zFract="0.36779377"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60144"
                           xFract="0.51286456"
                           y3="0.0318"
                           yFract="0.00718896"
                           z3="16.82581"
                           zFract="0.9991827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16134"
                           xFract="0.57497368"
                           y3="1.34359"
                           yFract="0.30371878"
                           z3="2.10349"
                           zFract="0.1249135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.34891"
                           xFract="0.46527152"
                           y3="0.04811"
                           yFract="0.01087578"
                           z3="12.62557"
                           zFract="0.74975595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.03835"
                           xFract="0.90203777"
                           y3="0.98625"
                           yFract="0.22294255"
                           z3="14.80391"
                           zFract="0.87911434"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82254"
                           xFract="0.56266406"
                           y3="0.08945"
                           yFract="0.02022078"
                           z3="8.58477"
                           zFract="0.50979737"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7838"
                           xFract="0.69953978"
                           y3="1.36757"
                           yFract="0.3091396"
                           z3="10.56645"
                           zFract="0.62747732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01078"
                           xFract="0.42556648"
                           y3="2.01452"
                           yFract="0.45538215"
                           z3="4.18663"
                           zFract="0.24861854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50951"
                           xFract="0.82308265"
                           y3="2.93571"
                           yFract="0.66361733"
                           z3="6.3127"
                           zFract="0.37487293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.38632"
                           xFract="0.53323905"
                           y3="2.31671"
                           yFract="0.52369223"
                           z3="16.77072"
                           zFract="0.99591124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92886"
                           xFract="0.56694062"
                           y3="3.40723"
                           yFract="0.77020401"
                           z3="2.03194"
                           zFract="0.12066458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.1199"
                           xFract="0.46701402"
                           y3="2.19223"
                           yFract="0.49555349"
                           z3="12.65855"
                           zFract="0.75171443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7846"
                           xFract="0.92957251"
                           y3="3.40142"
                           yFract="0.76889107"
                           z3="14.81868"
                           zFract="0.87999144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.60342"
                           xFract="0.57403177"
                           y3="2.3016"
                           yFract="0.52027667"
                           z3="8.4731"
                           zFract="0.50316597"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.55815"
                           xFract="0.72459933"
                           y3="3.71217"
                           yFract="0.83913578"
                           z3="10.53226"
                           zFract="0.62544698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10;s2s9;s3s6;s4s9;s5s6s13;s5s6s13s19;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s27;s2s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18908"
                           xFract="0.8989519"
                           y3="4.16197"
                           yFract="0.94081314"
                           z3="4.12173"
                           zFract="0.24476452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16849"
                           xFract="0.32730371"
                           y3="0.87197"
                           yFract="0.19710894"
                           z3="6.38809"
                           zFract="0.37934988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10914"
                           xFract="0.03716894"
                           y3="0.13982"
                           yFract="0.03160631"
                           z3="16.75924"
                           zFract="0.99522952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32149"
                           xFract="0.0742252"
                           y3="1.21355"
                           yFract="0.27432271"
                           z3="2.09319"
                           zFract="0.12430185"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86105"
                           xFract="0.95832597"
                           y3="0.05931"
                           yFract="0.01340809"
                           z3="12.65597"
                           zFract="0.75156122"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57593"
                           xFract="0.41875065"
                           y3="0.97535"
                           yFract="0.22047806"
                           z3="14.70613"
                           zFract="0.87330778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.26649"
                           xFract="0.05470448"
                           y3="4.40967"
                           yFract="0.9968047"
                           z3="8.41811"
                           zFract="0.49990045"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2508"
                           xFract="0.21443546"
                           y3="1.46284"
                           yFract="0.3306748"
                           z3="10.56485"
                           zFract="0.6273823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45923"
                           xFract="0.91886121"
                           y3="2.13816"
                           yFract="0.48333149"
                           z3="4.14868"
                           zFract="0.24636492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13928"
                           xFract="0.29951207"
                           y3="2.8912"
                           yFract="0.65355527"
                           z3="6.4003"
                           zFract="0.38007496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.10109"
                           xFract="0.03963795"
                           y3="2.25784"
                           yFract="0.51038413"
                           z3="16.77846"
                           zFract="0.99637088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74858"
                           xFract="0.03872775"
                           y3="3.37127"
                           yFract="0.76207466"
                           z3="2.13751"
                           zFract="0.12693374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66482"
                           xFract="0.96731412"
                           y3="2.21076"
                           yFract="0.49974276"
                           z3="12.64922"
                           zFract="0.75116038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4070"
                           xFract="0.4591479"
                           y3="3.35741"
                           yFract="0.75894209"
                           z3="14.71783"
                           zFract="0.87400257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.92092"
                           xFract="0.07710836"
                           y3="2.2773"
                           yFract="0.5147831"
                           z3="8.44514"
                           zFract="0.50150559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.04276"
                           xFract="0.18741718"
                           y3="3.4643"
                           yFract="0.78310423"
                           z3="10.49174"
                           zFract="0.62304074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20159"
                           xFract="0.43948758"
                           y3="4.23757"
                           yFract="0.95790198"
                           z3="4.16791"
                           zFract="0.24750687"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79569"
                           xFract="0.81899839"
                           y3="0.67185"
                           yFract="0.15187242"
                           z3="6.18879"
                           zFract="0.36751467"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61519"
                           xFract="0.517315"
                           y3="0.04736"
                           yFract="0.0107063"
                           z3="16.83737"
                           zFract="0.99986918"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1606"
                           xFract="0.57591951"
                           y3="1.35324"
                           yFract="0.30590016"
                           z3="2.10164"
                           zFract="0.12480364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.3472"
                           xFract="0.4641049"
                           y3="0.04075"
                           yFract="0.00921205"
                           z3="12.6221"
                           zFract="0.74954989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.02936"
                           xFract="0.90113683"
                           y3="0.99385"
                           yFract="0.22466052"
                           z3="14.79897"
                           zFract="0.87882098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81474"
                           xFract="0.56025097"
                           y3="0.08161"
                           yFract="0.01844855"
                           z3="8.58423"
                           zFract="0.5097653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78232"
                           xFract="0.69816953"
                           y3="1.35801"
                           yFract="0.30697856"
                           z3="10.55254"
                           zFract="0.62665128"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99642"
                           xFract="0.42243656"
                           y3="2.0117"
                           yFract="0.45474469"
                           z3="4.18329"
                           zFract="0.2484202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51171"
                           xFract="0.82483233"
                           y3="2.94738"
                           yFract="0.66625533"
                           z3="6.31261"
                           zFract="0.37486758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.39905"
                           xFract="0.53530729"
                           y3="2.31296"
                           yFract="0.52284455"
                           z3="16.78096"
                           zFract="0.99651934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92831"
                           xFract="0.56840965"
                           y3="3.42118"
                           yFract="0.7733574"
                           z3="2.02481"
                           zFract="0.12024117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.1264"
                           xFract="0.46819381"
                           y3="2.19141"
                           yFract="0.49536813"
                           z3="12.66923"
                           zFract="0.75234865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79256"
                           xFract="0.93065948"
                           y3="3.39725"
                           yFract="0.76794844"
                           z3="14.81857"
                           zFract="0.87998491"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.61192"
                           xFract="0.57708485"
                           y3="2.31389"
                           yFract="0.52305482"
                           z3="8.46741"
                           zFract="0.50282807"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.56457"
                           xFract="0.72609349"
                           y3="3.71427"
                           yFract="0.83961049"
                           z3="10.52569"
                           zFract="0.62505683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10;s2s9;s3s6;s4s9;s5s6s13;s5s6s13s19;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14s19;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s27;s2s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17975"
                           xFract="0.89637154"
                           y3="4.1553"
                           yFract="0.93930539"
                           z3="4.12686"
                           zFract="0.24506916"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1680"
                           xFract="0.32844315"
                           y3="0.8829"
                           yFract="0.19957966"
                           z3="6.39007"
                           zFract="0.37946746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12463"
                           xFract="0.04101964"
                           y3="0.14706"
                           yFract="0.03324292"
                           z3="16.7763"
                           zFract="0.99624261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32826"
                           xFract="0.07375886"
                           y3="1.22115"
                           yFract="0.27604069"
                           z3="2.08454"
                           zFract="0.12378818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86285"
                           xFract="0.95797533"
                           y3="0.05309"
                           yFract="0.01200206"
                           z3="12.65496"
                           zFract="0.75150124"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57212"
                           xFract="0.41795392"
                           y3="0.9749"
                           yFract="0.22037634"
                           z3="14.70646"
                           zFract="0.87332737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.26257"
                           xFract="0.05499491"
                           y3="4.40545"
                           yFract="0.99585077"
                           z3="8.42179"
                           zFract="0.50011898"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.25197"
                           xFract="0.21412763"
                           y3="1.45809"
                           yFract="0.32960107"
                           z3="10.55931"
                           zFract="0.62705331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45431"
                           xFract="0.91601053"
                           y3="2.12146"
                           yFract="0.47955646"
                           z3="4.15648"
                           zFract="0.24682811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14533"
                           xFract="0.29740315"
                           y3="2.88302"
                           yFract="0.65170618"
                           z3="6.40525"
                           zFract="0.38036891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.0913"
                           xFract="0.0420405"
                           y3="2.26214"
                           yFract="0.51135615"
                           z3="16.77631"
                           zFract="0.9962432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74751"
                           xFract="0.03932263"
                           y3="3.37468"
                           yFract="0.76284549"
                           z3="2.13768"
                           zFract="0.12694384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66142"
                           xFract="0.96635352"
                           y3="2.20815"
                           yFract="0.49915276"
                           z3="12.66364"
                           zFract="0.7520167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.40458"
                           xFract="0.45678776"
                           y3="3.34072"
                           yFract="0.75516931"
                           z3="14.71009"
                           zFract="0.87354294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.92672"
                           xFract="0.0752507"
                           y3="2.27091"
                           yFract="0.51333864"
                           z3="8.44214"
                           zFract="0.50132744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.05272"
                           xFract="0.18537581"
                           y3="3.46349"
                           yFract="0.78292113"
                           z3="10.49525"
                           zFract="0.62324918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20417"
                           xFract="0.43849537"
                           y3="4.23326"
                           yFract="0.95692771"
                           z3="4.15964"
                           zFract="0.24701577"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79579"
                           xFract="0.82014709"
                           y3="0.68184"
                           yFract="0.15413066"
                           z3="6.18477"
                           zFract="0.36727594"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62918"
                           xFract="0.52190397"
                           y3="0.06373"
                           yFract="0.01440674"
                           z3="0.00973"
                           zFract="0.00057781"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16018"
                           xFract="0.57673358"
                           y3="1.36117"
                           yFract="0.30769274"
                           z3="2.09961"
                           zFract="0.12468309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.34561"
                           xFract="0.46289282"
                           y3="0.03278"
                           yFract="0.00741043"
                           z3="12.61808"
                           zFract="0.74931117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.02066"
                           xFract="0.90047577"
                           y3="1.00307"
                           yFract="0.2267447"
                           z3="14.7932"
                           zFract="0.87847834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80687"
                           xFract="0.55777898"
                           y3="0.07337"
                           yFract="0.0165859"
                           z3="8.58206"
                           zFract="0.50963644"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.78032"
                           xFract="0.69674721"
                           y3="1.34889"
                           yFract="0.30491698"
                           z3="10.53868"
                           zFract="0.62582822"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98109"
                           xFract="0.41908059"
                           y3="2.00856"
                           yFract="0.45403489"
                           z3="4.18027"
                           zFract="0.24824086"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51396"
                           xFract="0.82662684"
                           y3="2.95936"
                           yFract="0.66896341"
                           z3="6.31238"
                           zFract="0.37485392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.41238"
                           xFract="0.53747716"
                           y3="2.30907"
                           yFract="0.52196522"
                           z3="16.7911"
                           zFract="0.99712149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92678"
                           xFract="0.56979986"
                           y3="3.43613"
                           yFract="0.77673685"
                           z3="2.01811"
                           zFract="0.1198433"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.13314"
                           xFract="0.46951327"
                           y3="2.19141"
                           yFract="0.49536813"
                           z3="12.67977"
                           zFract="0.75297456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.80167"
                           xFract="0.93170032"
                           y3="3.39068"
                           yFract="0.76646329"
                           z3="14.81721"
                           zFract="0.87990414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.61994"
                           xFract="0.57998406"
                           y3="2.32565"
                           yFract="0.52571317"
                           z3="8.4618"
                           zFract="0.50249493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.5708"
                           xFract="0.72745438"
                           y3="3.71552"
                           yFract="0.83989305"
                           z3="10.51917"
                           zFract="0.62466964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;;s4s9s19;s5s6s13;s5s6s13;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17107"
                           xFract="0.89404501"
                           y3="4.14975"
                           yFract="0.93805081"
                           z3="4.1323"
                           zFract="0.24539221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16846"
                           xFract="0.32965328"
                           y3="0.89281"
                           yFract="0.20181982"
                           z3="6.39154"
                           zFract="0.37955476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14045"
                           xFract="0.04492025"
                           y3="0.15417"
                           yFract="0.03485013"
                           z3="16.79479"
                           zFract="0.99734061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33551"
                           xFract="0.07323924"
                           y3="1.22911"
                           yFract="0.27784005"
                           z3="2.07612"
                           zFract="0.12328816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86539"
                           xFract="0.95774017"
                           y3="0.04661"
                           yFract="0.01053726"
                           z3="12.65408"
                           zFract="0.75144899"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56778"
                           xFract="0.41713595"
                           y3="0.97518"
                           yFract="0.22043963"
                           z3="14.70734"
                           zFract="0.87337963"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.25878"
                           xFract="0.05532545"
                           y3="4.40181"
                           yFract="0.99502795"
                           z3="8.4258"
                           zFract="0.50035711"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.25348"
                           xFract="0.21380725"
                           y3="1.45264"
                           yFract="0.3283691"
                           z3="10.55334"
                           zFract="0.62669879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45041"
                           xFract="0.91322277"
                           y3="2.10355"
                           yFract="0.4755079"
                           z3="4.16494"
                           zFract="0.2473305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15063"
                           xFract="0.29560041"
                           y3="2.87625"
                           yFract="0.65017582"
                           z3="6.40882"
                           zFract="0.38058091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.08199"
                           xFract="0.04445532"
                           y3="2.26738"
                           yFract="0.51254065"
                           z3="16.77476"
                           zFract="0.99615115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74486"
                           xFract="0.04038167"
                           y3="3.37946"
                           yFract="0.76392601"
                           z3="2.13687"
                           zFract="0.12689574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.65808"
                           xFract="0.9654804"
                           y3="2.20621"
                           yFract="0.49871423"
                           z3="12.67846"
                           zFract="0.75289677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.40078"
                           xFract="0.45394836"
                           y3="3.32218"
                           yFract="0.75097835"
                           z3="14.70239"
                           zFract="0.87308568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.93336"
                           xFract="0.07307374"
                           y3="2.26315"
                           yFract="0.51158449"
                           z3="8.43952"
                           zFract="0.50117186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.06298"
                           xFract="0.18343169"
                           y3="3.46406"
                           yFract="0.78304998"
                           z3="10.49945"
                           zFract="0.62349859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20793"
                           xFract="0.43729024"
                           y3="4.22911"
                           yFract="0.9559896"
                           z3="4.15156"
                           zFract="0.24653594"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79523"
                           xFract="0.82118466"
                           y3="0.69199"
                           yFract="0.15642507"
                           z3="6.18153"
                           zFract="0.36708354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.64343"
                           xFract="0.52661731"
                           y3="0.08075"
                           yFract="0.01825411"
                           z3="0.02179"
                           zFract="0.00129398"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16003"
                           xFract="0.57740497"
                           y3="1.36737"
                           yFract="0.30909425"
                           z3="2.09753"
                           zFract="0.12455957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.34416"
                           xFract="0.46164486"
                           y3="0.02425"
                           yFract="0.00548223"
                           z3="12.61355"
                           zFract="0.74904216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.01235"
                           xFract="0.90003686"
                           y3="1.01358"
                           yFract="0.22912048"
                           z3="14.78674"
                           zFract="0.87809472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79899"
                           xFract="0.55526095"
                           y3="0.06474"
                           yFract="0.01463508"
                           z3="8.57818"
                           zFract="0.50940603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77786"
                           xFract="0.69529587"
                           y3="1.34031"
                           yFract="0.30297748"
                           z3="10.5251"
                           zFract="0.62502179"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96485"
                           xFract="0.41550578"
                           y3="2.00506"
                           yFract="0.45324371"
                           z3="4.17755"
                           zFract="0.24807933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51622"
                           xFract="0.82845835"
                           y3="2.97165"
                           yFract="0.67174157"
                           z3="6.31196"
                           zFract="0.37482898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.42625"
                           xFract="0.53975501"
                           y3="2.3052"
                           yFract="0.52109041"
                           z3="16.80101"
                           zFract="0.99770998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92432"
                           xFract="0.57110972"
                           y3="3.45198"
                           yFract="0.78031973"
                           z3="2.01193"
                           zFract="0.11947631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.14005"
                           xFract="0.4709519"
                           y3="2.19217"
                           yFract="0.49553993"
                           z3="12.68994"
                           zFract="0.75357849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.81174"
                           xFract="0.93268383"
                           y3="3.38194"
                           yFract="0.76448762"
                           z3="14.81477"
                           zFract="0.87975925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.62737"
                           xFract="0.58269091"
                           y3="2.33673"
                           yFract="0.5282178"
                           z3="8.4563"
                           zFract="0.50216832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.57672"
                           xFract="0.72865174"
                           y3="3.71586"
                           yFract="0.83996991"
                           z3="10.51277"
                           zFract="0.62428959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;;s4s9s19;s5s6s13;s5s6s13;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16315"
                           xFract="0.89199046"
                           y3="4.14529"
                           yFract="0.93704262"
                           z3="4.13794"
                           zFract="0.24572713"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1699"
                           xFract="0.33093093"
                           y3="0.90162"
                           yFract="0.20381132"
                           z3="6.3925"
                           zFract="0.37961177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15651"
                           xFract="0.04883393"
                           y3="0.16098"
                           yFract="0.03638954"
                           z3="16.81432"
                           zFract="0.99850038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34316"
                           xFract="0.07268201"
                           y3="1.23743"
                           yFract="0.27972078"
                           z3="2.06808"
                           zFract="0.12281072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.86865"
                           xFract="0.95762675"
                           y3="0.03996"
                           yFract="0.00903403"
                           z3="12.65335"
                           zFract="0.75140564"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56298"
                           xFract="0.41630026"
                           y3="0.9761"
                           yFract="0.22064759"
                           z3="14.70882"
                           zFract="0.87346752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.25513"
                           xFract="0.05570882"
                           y3="4.39888"
                           yFract="0.99436563"
                           z3="8.43006"
                           zFract="0.50061008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.25533"
                           xFract="0.21348901"
                           y3="1.44662"
                           yFract="0.32700828"
                           z3="10.54702"
                           zFract="0.62632349"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44746"
                           xFract="0.91050796"
                           y3="2.08464"
                           yFract="0.4712333"
                           z3="4.1739"
                           zFract="0.24786258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15511"
                           xFract="0.29413566"
                           y3="2.87105"
                           yFract="0.64900036"
                           z3="6.41092"
                           zFract="0.38070562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.07311"
                           xFract="0.04690012"
                           y3="2.27363"
                           yFract="0.51395346"
                           z3="16.7738"
                           zFract="0.99609415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74069"
                           xFract="0.04188972"
                           y3="3.38558"
                           yFract="0.76530944"
                           z3="2.13521"
                           zFract="0.12679716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.65483"
                           xFract="0.9646961"
                           y3="2.2049"
                           yFract="0.4984181"
                           z3="12.69342"
                           zFract="0.75378515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.39571"
                           xFract="0.45068855"
                           y3="3.30212"
                           yFract="0.74644379"
                           z3="14.69495"
                           zFract="0.87264387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.94077"
                           xFract="0.07059121"
                           y3="2.25402"
                           yFract="0.50952066"
                           z3="8.43738"
                           zFract="0.50104477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.07342"
                           xFract="0.18159474"
                           y3="3.46589"
                           yFract="0.78346365"
                           z3="10.5043"
                           zFract="0.6237866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21297"
                           xFract="0.43585261"
                           y3="4.22512"
                           yFract="0.95508766"
                           z3="4.14375"
                           zFract="0.24607216"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79397"
                           xFract="0.82208972"
                           y3="0.70218"
                           yFract="0.15872851"
                           z3="6.17915"
                           zFract="0.3669422"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.65795"
                           xFract="0.53143662"
                           y3="0.09824"
                           yFract="0.02220772"
                           z3="0.03368"
                           zFract="0.00200005"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16007"
                           xFract="0.57792141"
                           y3="1.37187"
                           yFract="0.31011147"
                           z3="2.09551"
                           zFract="0.12443962"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.34287"
                           xFract="0.46037397"
                           y3="0.01524"
                           yFract="0.00344552"
                           z3="12.60853"
                           zFract="0.74874405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.00451"
                           xFract="0.89979507"
                           y3="1.02502"
                           yFract="0.23170649"
                           z3="14.77975"
                           zFract="0.87767962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79112"
                           xFract="0.55270079"
                           y3="0.05572"
                           yFract="0.01259611"
                           z3="8.57255"
                           zFract="0.5090717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77499"
                           xFract="0.69383887"
                           y3="1.33239"
                           yFract="0.30118716"
                           z3="10.51198"
                           zFract="0.62424267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94782"
                           xFract="0.41173676"
                           y3="2.00121"
                           yFract="0.45237341"
                           z3="4.1751"
                           zFract="0.24793384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51848"
                           xFract="0.83031811"
                           y3="2.98419"
                           yFract="0.67457623"
                           z3="6.31135"
                           zFract="0.37479276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.44059"
                           xFract="0.54214522"
                           y3="2.30151"
                           yFract="0.52025629"
                           z3="16.81053"
                           zFract="0.99827532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9210"
                           xFract="0.57233374"
                           y3="3.46856"
                           yFract="0.78406764"
                           z3="2.0064"
                           zFract="0.11914791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.14706"
                           xFract="0.47248584"
                           y3="2.1936"
                           yFract="0.49586318"
                           z3="12.69951"
                           zFract="0.7541468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.82257"
                           xFract="0.93359686"
                           y3="3.37126"
                           yFract="0.76207341"
                           z3="14.81147"
                           zFract="0.87956328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.63407"
                           xFract="0.58515878"
                           y3="2.34696"
                           yFract="0.5305303"
                           z3="8.45093"
                           zFract="0.50184943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.58221"
                           xFract="0.72965641"
                           y3="3.71524"
                           yFract="0.83982976"
                           z3="10.50655"
                           zFract="0.62392022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;;s4s9s19;s5s6s13;s5s6s13;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15607"
                           xFract="0.89021564"
                           y3="4.14185"
                           yFract="0.93626501"
                           z3="4.14366"
                           zFract="0.24606681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17234"
                           xFract="0.33227098"
                           y3="0.90925"
                           yFract="0.20553608"
                           z3="6.39297"
                           zFract="0.37963968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17273"
                           xFract="0.05273033"
                           y3="0.16736"
                           yFract="0.03783174"
                           z3="16.83448"
                           zFract="0.99969756"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35117"
                           xFract="0.07209273"
                           y3="1.24609"
                           yFract="0.28167837"
                           z3="2.0606"
                           zFract="0.12236652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.87261"
                           xFract="0.95764019"
                           y3="0.03322"
                           yFract="0.00751045"
                           z3="12.65276"
                           zFract="0.7513706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55774"
                           xFract="0.41543382"
                           y3="0.97751"
                           yFract="0.22096632"
                           z3="14.71094"
                           zFract="0.87359341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.25163"
                           xFract="0.05615326"
                           y3="4.39675"
                           yFract="0.99388414"
                           z3="8.43449"
                           zFract="0.50087315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2575"
                           xFract="0.21318593"
                           y3="1.44018"
                           yFract="0.32555252"
                           z3="10.54047"
                           zFract="0.62593452"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44535"
                           xFract="0.90787395"
                           y3="2.06499"
                           yFract="0.46679142"
                           z3="4.18316"
                           zFract="0.24841248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15869"
                           xFract="0.29304149"
                           y3="2.86757"
                           yFract="0.64821371"
                           z3="6.41151"
                           zFract="0.38074065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.0646"
                           xFract="0.04939003"
                           y3="2.28092"
                           yFract="0.51560137"
                           z3="16.7734"
                           zFract="0.99607039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73506"
                           xFract="0.0438294"
                           y3="3.39299"
                           yFract="0.76698447"
                           z3="2.13286"
                           zFract="0.12665761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.65173"
                           xFract="0.96400785"
                           y3="2.20418"
                           yFract="0.49825534"
                           z3="12.70824"
                           zFract="0.75466522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.38944"
                           xFract="0.44705819"
                           y3="3.28086"
                           yFract="0.74163797"
                           z3="14.68801"
                           zFract="0.87223174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.94889"
                           xFract="0.06781822"
                           y3="2.24355"
                           yFract="0.50715391"
                           z3="8.43581"
                           zFract="0.50095154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.08392"
                           xFract="0.17987151"
                           y3="3.46883"
                           yFract="0.78412823"
                           z3="10.50976"
                           zFract="0.62411084"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21934"
                           xFract="0.43417157"
                           y3="4.22128"
                           yFract="0.95421963"
                           z3="4.13626"
                           zFract="0.24562737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79197"
                           xFract="0.82284088"
                           y3="0.71229"
                           yFract="0.16101388"
                           z3="6.17771"
                           zFract="0.36685669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.67273"
                           xFract="0.53634187"
                           y3="0.11604"
                           yFract="0.02623141"
                           z3="0.04513"
                           zFract="0.00268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16025"
                           xFract="0.57828103"
                           y3="1.37474"
                           yFract="0.31076024"
                           z3="2.09371"
                           zFract="0.12433273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.34179"
                           xFract="0.45910123"
                           y3="0.00585"
                           yFract="0.00132291"
                           z3="12.60308"
                           zFract="0.74842041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.99723"
                           xFract="0.89972168"
                           y3="1.03698"
                           yFract="0.23441005"
                           z3="14.77242"
                           zFract="0.87724434"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78333"
                           xFract="0.55011448"
                           y3="0.04633"
                           yFract="0.0104735"
                           z3="8.56514"
                           zFract="0.50863166"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.77176"
                           xFract="0.69239277"
                           y3="1.32519"
                           yFract="0.2995596"
                           z3="10.49952"
                           zFract="0.62350275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93011"
                           xFract="0.40779506"
                           y3="1.99701"
                           yFract="0.451424"
                           z3="4.17289"
                           zFract="0.2478026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52068"
                           xFract="0.83219213"
                           y3="2.99696"
                           yFract="0.67746289"
                           z3="6.31053"
                           zFract="0.37474406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.45531"
                           xFract="0.5446505"
                           y3="2.29818"
                           yFract="0.51950355"
                           z3="16.81952"
                           zFract="0.99880918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91691"
                           xFract="0.57346805"
                           y3="3.48568"
                           yFract="0.78793761"
                           z3="2.00163"
                           zFract="0.11886465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.1541"
                           xFract="0.47409233"
                           y3="2.19562"
                           yFract="0.49631981"
                           z3="12.70824"
                           zFract="0.75466522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.83394"
                           xFract="0.93442797"
                           y3="3.35892"
                           yFract="0.75928396"
                           z3="14.80751"
                           zFract="0.87932812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.63992"
                           xFract="0.58734723"
                           y3="2.35619"
                           yFract="0.53261674"
                           z3="8.44573"
                           zFract="0.50154063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.58716"
                           xFract="0.73044574"
                           y3="3.71365"
                           yFract="0.83947034"
                           z3="10.50059"
                           zFract="0.62356629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;;s4s9s19;s5s6s13;s5s6s13;s18;s8s13s21s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14991"
                           xFract="0.88872604"
                           y3="4.13934"
                           yFract="0.93569762"
                           z3="4.14935"
                           zFract="0.24640471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17581"
                           xFract="0.33367251"
                           y3="0.91564"
                           yFract="0.20698054"
                           z3="6.39296"
                           zFract="0.37963908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1890"
                           xFract="0.05657436"
                           y3="0.17319"
                           yFract="0.03914961"
                           z3="0.01527"
                           zFract="0.00090679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35944"
                           xFract="0.07149098"
                           y3="1.25509"
                           yFract="0.28371282"
                           z3="2.05384"
                           zFract="0.12196509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.87722"
                           xFract="0.957782"
                           y3="0.02649"
                           yFract="0.00598914"
                           z3="12.65233"
                           zFract="0.75134506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55212"
                           xFract="0.41453142"
                           y3="0.97926"
                           yFract="0.22136191"
                           z3="14.71371"
                           zFract="0.87375791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.24827"
                           xFract="0.05667088"
                           y3="4.39551"
                           yFract="0.99360384"
                           z3="8.43901"
                           zFract="0.50114157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.25996"
                           xFract="0.21290912"
                           y3="1.43347"
                           yFract="0.32403572"
                           z3="10.53378"
                           zFract="0.62553724"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44399"
                           xFract="0.90533138"
                           y3="2.04485"
                           yFract="0.46223878"
                           z3="4.19253"
                           zFract="0.2489689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16134"
                           xFract="0.29233735"
                           y3="2.86593"
                           yFract="0.64784299"
                           z3="6.41059"
                           zFract="0.38068602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.05641"
                           xFract="0.0519371"
                           y3="2.28927"
                           yFract="0.51748889"
                           z3="16.77351"
                           zFract="0.99607692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7281"
                           xFract="0.0461628"
                           y3="3.40158"
                           yFract="0.76892624"
                           z3="2.12998"
                           zFract="0.12648658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64882"
                           xFract="0.96341896"
                           y3="2.20401"
                           yFract="0.49821692"
                           z3="12.72262"
                           zFract="0.75551916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.3821"
                           xFract="0.44312569"
                           y3="3.25878"
                           yFract="0.73664679"
                           z3="14.68176"
                           zFract="0.87186059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.95763"
                           xFract="0.06477919"
                           y3="2.2318"
                           yFract="0.50449782"
                           z3="8.43486"
                           zFract="0.50089513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.09433"
                           xFract="0.17827439"
                           y3="3.47273"
                           yFract="0.78500982"
                           z3="10.51575"
                           zFract="0.62446655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22708"
                           xFract="0.43223816"
                           y3="4.21758"
                           yFract="0.95338324"
                           z3="4.12918"
                           zFract="0.24520693"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78923"
                           xFract="0.82342004"
                           y3="0.72216"
                           yFract="0.16324499"
                           z3="6.1773"
                           zFract="0.36683234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68774"
                           xFract="0.54130684"
                           y3="0.13397"
                           yFract="0.03028449"
                           z3="0.05582"
                           zFract="0.00331481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16051"
                           xFract="0.57848564"
                           y3="1.3761"
                           yFract="0.31106766"
                           z3="2.09227"
                           zFract="0.12424721"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21314"
                           xFract="0.45784567"
                           y3="4.4200"
                           yFract="0.99914025"
                           z3="12.59728"
                           zFract="0.74807598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9906"
                           xFract="0.89979024"
                           y3="1.04907"
                           yFract="0.23714299"
                           z3="14.76492"
                           zFract="0.87679896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77567"
                           xFract="0.54751405"
                           y3="0.03659"
                           yFract="0.00827178"
                           z3="8.55599"
                           zFract="0.5080883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.76824"
                           xFract="0.69098031"
                           y3="1.31879"
                           yFract="0.29811288"
                           z3="10.48787"
                           zFract="0.62281093"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9119"
                           xFract="0.40372044"
                           y3="1.9925"
                           yFract="0.45040451"
                           z3="4.1709"
                           zFract="0.24768443"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52281"
                           xFract="0.83407278"
                           y3="3.00991"
                           yFract="0.68039023"
                           z3="6.3095"
                           zFract="0.3746829"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.47031"
                           xFract="0.5472705"
                           y3="2.29538"
                           yFract="0.51887061"
                           z3="16.82786"
                           zFract="0.99930444"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91217"
                           xFract="0.57451355"
                           y3="3.50314"
                           yFract="0.79188444"
                           z3="1.99775"
                           zFract="0.11863424"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.16111"
                           xFract="0.47574608"
                           y3="2.19811"
                           yFract="0.49688267"
                           z3="12.71591"
                           zFract="0.7551207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.84561"
                           xFract="0.93516523"
                           y3="3.34523"
                           yFract="0.75618934"
                           z3="14.8031"
                           zFract="0.87906624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6448"
                           xFract="0.58921693"
                           y3="2.36428"
                           yFract="0.53444548"
                           z3="8.44071"
                           zFract="0.50124252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59142"
                           xFract="0.73098809"
                           y3="3.71107"
                           yFract="0.83888714"
                           z3="10.49496"
                           zFract="0.62323196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s14s16;s5s6s13;s18;s8s13s23;s1s2s4s9s10s17s20;s1s2s9s10s18;s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14473"
                           xFract="0.88752435"
                           y3="4.13768"
                           yFract="0.93532238"
                           z3="4.15489"
                           zFract="0.24673369"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18028"
                           xFract="0.33512627"
                           y3="0.92076"
                           yFract="0.20813791"
                           z3="6.39249"
                           zFract="0.37961117"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20524"
                           xFract="0.06033566"
                           y3="0.17834"
                           yFract="0.04031377"
                           z3="0.03546"
                           zFract="0.00210575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36793"
                           xFract="0.0708846"
                           y3="1.26443"
                           yFract="0.28582412"
                           z3="2.04795"
                           zFract="0.12161532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.88244"
                           xFract="0.95805567"
                           y3="0.01987"
                           yFract="0.00449269"
                           z3="12.65204"
                           zFract="0.75132784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54618"
                           xFract="0.41358897"
                           y3="0.98121"
                           yFract="0.22180271"
                           z3="14.71716"
                           zFract="0.87396278"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.24506"
                           xFract="0.05726876"
                           y3="4.39524"
                           yFract="0.99354281"
                           z3="8.44352"
                           zFract="0.50140939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.26265"
                           xFract="0.21266263"
                           y3="1.42663"
                           yFract="0.32248954"
                           z3="10.52706"
                           zFract="0.62513818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44322"
                           xFract="0.9028851"
                           y3="2.02454"
                           yFract="0.45764771"
                           z3="4.20178"
                           zFract="0.2495182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16303"
                           xFract="0.2920359"
                           y3="2.86619"
                           yFract="0.64790176"
                           z3="6.40819"
                           zFract="0.3805435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.04847"
                           xFract="0.05455504"
                           y3="2.29868"
                           yFract="0.51961602"
                           z3="16.77409"
                           zFract="0.99611137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71994"
                           xFract="0.04885094"
                           y3="3.41123"
                           yFract="0.77110762"
                           z3="2.12674"
                           zFract="0.12629418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64615"
                           xFract="0.96293131"
                           y3="2.20432"
                           yFract="0.49828699"
                           z3="12.73625"
                           zFract="0.75632856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.37378"
                           xFract="0.43894934"
                           y3="3.23624"
                           yFract="0.73155162"
                           z3="14.6764"
                           zFract="0.87154229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.96687"
                           xFract="0.06150891"
                           y3="2.21887"
                           yFract="0.501575"
                           z3="8.43453"
                           zFract="0.50087553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.10452"
                           xFract="0.17680964"
                           y3="3.47742"
                           yFract="0.78606999"
                           z3="10.52218"
                           zFract="0.62484839"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23619"
                           xFract="0.43005125"
                           y3="4.21401"
                           yFract="0.95257624"
                           z3="4.12257"
                           zFract="0.2448144"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78576"
                           xFract="0.82381448"
                           y3="0.73166"
                           yFract="0.16539246"
                           z3="6.17801"
                           zFract="0.36687451"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70299"
                           xFract="0.54631088"
                           y3="0.15183"
                           yFract="0.03432174"
                           z3="0.06548"
                           zFract="0.00388846"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16079"
                           xFract="0.57853933"
                           y3="1.37609"
                           yFract="0.3110654"
                           z3="2.09136"
                           zFract="0.12419317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21367"
                           xFract="0.45663426"
                           y3="4.4102"
                           yFract="0.99692496"
                           z3="12.59123"
                           zFract="0.74771671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98469"
                           xFract="0.89997035"
                           y3="1.0609"
                           yFract="0.23981716"
                           z3="14.75746"
                           zFract="0.87635596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76819"
                           xFract="0.5449127"
                           y3="0.02653"
                           yFract="0.00599771"
                           z3="8.54517"
                           zFract="0.50744577"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.76449"
                           xFract="0.68961891"
                           y3="1.31324"
                           yFract="0.2968583"
                           z3="10.47716"
                           zFract="0.62217492"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89335"
                           xFract="0.39954648"
                           y3="1.9877"
                           yFract="0.44931947"
                           z3="4.16909"
                           zFract="0.24757694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52484"
                           xFract="0.83594403"
                           y3="3.02295"
                           yFract="0.68333792"
                           z3="6.30826"
                           zFract="0.37460926"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.48548"
                           xFract="0.55000403"
                           y3="2.29329"
                           yFract="0.51839817"
                           z3="16.83543"
                           zFract="0.99975398"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90694"
                           xFract="0.57547216"
                           y3="3.52068"
                           yFract="0.79584935"
                           z3="1.99486"
                           zFract="0.11846262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.16803"
                           xFract="0.47742289"
                           y3="2.20096"
                           yFract="0.49752692"
                           z3="12.7223"
                           zFract="0.75550016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.85735"
                           xFract="0.93579865"
                           y3="3.3305"
                           yFract="0.75285963"
                           z3="14.79845"
                           zFract="0.8787901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.64861"
                           xFract="0.59073363"
                           y3="2.3711"
                           yFract="0.53598714"
                           z3="8.43589"
                           zFract="0.50095629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59485"
                           xFract="0.73125833"
                           y3="3.70752"
                           yFract="0.83808466"
                           z3="10.48972"
                           zFract="0.62292079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s14s16;s5s6s13;s18;s8s13s23;s1s2s4s9s10s17s20;s1s2s9s18;s6s11s14;s1s4s12s17s20s25;s6s8s13s14s21;s13s14s22s27;s2s8s15s23s24s26;s8s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14053"
                           xFract="0.88659703"
                           y3="4.13675"
                           yFract="0.93511215"
                           z3="4.16016"
                           zFract="0.24704665"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18572"
                           xFract="0.33662412"
                           y3="0.92459"
                           yFract="0.20900368"
                           z3="6.39157"
                           zFract="0.37955654"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22134"
                           xFract="0.06398592"
                           y3="0.18275"
                           yFract="0.04131066"
                           z3="0.05508"
                           zFract="0.00327087"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37656"
                           xFract="0.07028697"
                           y3="1.27409"
                           yFract="0.28800776"
                           z3="2.04308"
                           zFract="0.12132612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.88819"
                           xFract="0.95845796"
                           y3="0.01347"
                           yFract="0.00304597"
                           z3="12.6519"
                           zFract="0.75131953"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53999"
                           xFract="0.41260098"
                           y3="0.98319"
                           yFract="0.22225028"
                           z3="14.72127"
                           zFract="0.87420685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.24203"
                           xFract="0.05794218"
                           y3="4.39595"
                           yFract="0.9937033"
                           z3="8.44794"
                           zFract="0.50167187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.26552"
                           xFract="0.21245365"
                           y3="1.41981"
                           yFract="0.32094788"
                           z3="10.52041"
                           zFract="0.62474328"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4429"
                           xFract="0.90053822"
                           y3="2.00433"
                           yFract="0.45307924"
                           z3="4.21072"
                           zFract="0.2500491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16373"
                           xFract="0.29214639"
                           y3="2.86838"
                           yFract="0.64839681"
                           z3="6.4044"
                           zFract="0.38031843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.04074"
                           xFract="0.05724715"
                           y3="2.30911"
                           yFract="0.52197372"
                           z3="16.77507"
                           zFract="0.99616956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71077"
                           xFract="0.05184078"
                           y3="3.4218"
                           yFract="0.77349697"
                           z3="2.12332"
                           zFract="0.12609108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64378"
                           xFract="0.96255211"
                           y3="2.20507"
                           yFract="0.49845653"
                           z3="12.74884"
                           zFract="0.75707621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.36462"
                           xFract="0.43460063"
                           y3="3.21363"
                           yFract="0.72644063"
                           z3="14.67209"
                           zFract="0.87128635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.97651"
                           xFract="0.05804052"
                           y3="2.20488"
                           yFract="0.49841256"
                           z3="8.43482"
                           zFract="0.50089275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.11435"
                           xFract="0.17548543"
                           y3="3.48273"
                           yFract="0.78727032"
                           z3="10.52894"
                           zFract="0.62524982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24666"
                           xFract="0.42761278"
                           y3="4.21057"
                           yFract="0.95179863"
                           z3="4.11651"
                           zFract="0.24445454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7816"
                           xFract="0.82401732"
                           y3="0.74066"
                           yFract="0.16742691"
                           z3="6.17992"
                           zFract="0.36698793"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71844"
                           xFract="0.55132808"
                           y3="0.16946"
                           yFract="0.03830701"
                           z3="0.07384"
                           zFract="0.00438491"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16101"
                           xFract="0.57844564"
                           y3="1.37488"
                           yFract="0.31079188"
                           z3="2.09112"
                           zFract="0.12417892"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21386"
                           xFract="0.45548716"
                           y3="4.40038"
                           yFract="0.99470515"
                           z3="12.58503"
                           zFract="0.74734853"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97957"
                           xFract="0.90023053"
                           y3="1.07207"
                           yFract="0.24234213"
                           z3="14.75026"
                           zFract="0.87592839"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76095"
                           xFract="0.54232894"
                           y3="0.01621"
                           yFract="0.00366488"
                           z3="8.53276"
                           zFract="0.50670881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.76059"
                           xFract="0.68832421"
                           y3="1.30854"
                           yFract="0.29579587"
                           z3="10.46749"
                           zFract="0.62160068"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87467"
                           xFract="0.39532108"
                           y3="1.98267"
                           yFract="0.44818243"
                           z3="4.16743"
                           zFract="0.24747837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52675"
                           xFract="0.83779631"
                           y3="3.03603"
                           yFract="0.68629466"
                           z3="6.30683"
                           zFract="0.37452434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.50067"
                           xFract="0.55284207"
                           y3="2.29209"
                           yFract="0.51812691"
                           z3="0.00259"
                           zFract="0.0001538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90135"
                           xFract="0.57634334"
                           y3="3.53807"
                           yFract="0.79978036"
                           z3="1.99304"
                           zFract="0.11835455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.17482"
                           xFract="0.47910251"
                           y3="2.20406"
                           yFract="0.49822767"
                           z3="12.72722"
                           zFract="0.75579233"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86891"
                           xFract="0.93631546"
                           y3="3.31505"
                           yFract="0.74936716"
                           z3="14.79376"
                           zFract="0.87851159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.65127"
                           xFract="0.59187035"
                           y3="2.37655"
                           yFract="0.53721911"
                           z3="8.43127"
                           zFract="0.50068194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59734"
                           xFract="0.73123604"
                           y3="3.70301"
                           yFract="0.83706517"
                           z3="10.48492"
                           zFract="0.62263574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s14s16;s5s6s13;s18;s8s13s23;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s8s15s23s24s26;s8s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13733"
                           xFract="0.88593554"
                           y3="4.13644"
                           yFract="0.93504208"
                           z3="4.16508"
                           zFract="0.24733881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19207"
                           xFract="0.33815657"
                           y3="0.92715"
                           yFract="0.20958237"
                           z3="6.39023"
                           zFract="0.37947696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23722"
                           xFract="0.06750381"
                           y3="0.18637"
                           yFract="0.04212896"
                           z3="0.0738"
                           zFract="0.00438253"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38525"
                           xFract="0.06971263"
                           y3="1.28406"
                           yFract="0.29026147"
                           z3="2.03935"
                           zFract="0.12110462"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.89442"
                           xFract="0.95898925"
                           y3="0.00738"
                           yFract="0.00166933"
                           z3="12.6519"
                           zFract="0.75131953"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53361"
                           xFract="0.41156223"
                           y3="0.98505"
                           yFract="0.22267073"
                           z3="14.72602"
                           zFract="0.87448892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.23919"
                           xFract="0.05869029"
                           y3="4.39765"
                           yFract="0.99408759"
                           z3="8.45219"
                           zFract="0.50192425"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.26851"
                           xFract="0.2122851"
                           y3="1.41314"
                           yFract="0.31944013"
                           z3="10.51392"
                           zFract="0.62435788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4429"
                           xFract="0.89829919"
                           y3="1.98452"
                           yFract="0.44860119"
                           z3="4.21914"
                           zFract="0.25054911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16345"
                           xFract="0.29266347"
                           y3="2.87247"
                           yFract="0.64932135"
                           z3="6.39931"
                           zFract="0.38001617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.03313"
                           xFract="0.06002428"
                           y3="2.3205"
                           yFract="0.52454843"
                           z3="16.77641"
                           zFract="0.99624914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70075"
                           xFract="0.05508065"
                           y3="3.43311"
                           yFract="0.77605359"
                           z3="2.11988"
                           zFract="0.1258868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64176"
                           xFract="0.96228326"
                           y3="2.20619"
                           yFract="0.4987097"
                           z3="12.76005"
                           zFract="0.7577419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.35473"
                           xFract="0.43013841"
                           y3="3.19128"
                           yFract="0.72138842"
                           z3="14.66895"
                           zFract="0.87109988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.98642"
                           xFract="0.05441868"
                           y3="2.1900"
                           yFract="0.49504893"
                           z3="8.43567"
                           zFract="0.50094323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.1237"
                           xFract="0.17430606"
                           y3="3.48849"
                           yFract="0.78857236"
                           z3="10.53592"
                           zFract="0.62566432"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25844"
                           xFract="0.42492917"
                           y3="4.20723"
                           yFract="0.95104362"
                           z3="4.11105"
                           zFract="0.2441303"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7768"
                           xFract="0.8240248"
                           y3="0.74904"
                           yFract="0.16932121"
                           z3="6.18312"
                           zFract="0.36717796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.73407"
                           xFract="0.55633757"
                           y3="0.18671"
                           yFract="0.04220637"
                           z3="0.08065"
                           zFract="0.00478931"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16113"
                           xFract="0.57822047"
                           y3="1.37268"
                           yFract="0.31029457"
                           z3="2.09169"
                           zFract="0.12421277"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21364"
                           xFract="0.45443502"
                           y3="4.39069"
                           yFract="0.99251473"
                           z3="12.57882"
                           zFract="0.74697975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97528"
                           xFract="0.90053451"
                           y3="1.08219"
                           yFract="0.24462975"
                           z3="14.74351"
                           zFract="0.87552755"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7540"
                           xFract="0.53977483"
                           y3="0.00565"
                           yFract="0.00127779"
                           z3="8.51891"
                           zFract="0.50588635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75661"
                           xFract="0.68711105"
                           y3="1.3047"
                           yFract="0.29492784"
                           z3="10.45891"
                           zFract="0.62109117"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.85605"
                           xFract="0.39108595"
                           y3="1.97745"
                           yFract="0.44700245"
                           z3="4.16588"
                           zFract="0.24738632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52852"
                           xFract="0.83961553"
                           y3="3.04906"
                           yFract="0.68924009"
                           z3="6.30524"
                           zFract="0.37442992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.51576"
                           xFract="0.55577695"
                           y3="2.29192"
                           yFract="0.51808849"
                           z3="0.00842"
                           zFract="0.00050001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89558"
                           xFract="0.57713068"
                           y3="3.55503"
                           yFract="0.80361416"
                           z3="1.99238"
                           zFract="0.11831535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.18143"
                           xFract="0.48076272"
                           y3="2.2073"
                           yFract="0.49896008"
                           z3="12.73053"
                           zFract="0.75598889"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.88007"
                           xFract="0.93670987"
                           y3="3.29921"
                           yFract="0.74578653"
                           z3="14.78921"
                           zFract="0.87824139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6527"
                           xFract="0.59260126"
                           y3="2.38054"
                           yFract="0.53812105"
                           z3="8.42684"
                           zFract="0.50041887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59876"
                           xFract="0.73090369"
                           y3="3.69761"
                           yFract="0.83584451"
                           z3="10.48061"
                           zFract="0.6223798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s14s16;s5s6s13;s18;s8s13s23;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s8s15s23s24s26;s8s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13508"
                           xFract="0.88551655"
                           y3="4.13663"
                           yFract="0.93508503"
                           z3="4.16956"
                           zFract="0.24760485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19925"
                           xFract="0.33971248"
                           y3="0.92848"
                           yFract="0.20988302"
                           z3="6.38849"
                           zFract="0.37937364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25278"
                           xFract="0.07086864"
                           y3="0.18919"
                           yFract="0.04276643"
                           z3="0.09133"
                           zFract="0.00542353"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39394"
                           xFract="0.06917107"
                           y3="1.29432"
                           yFract="0.29258074"
                           z3="2.03683"
                           zFract="0.12095497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="4.90106"
                           xFract="0.95964827"
                           y3="0.00171"
                           yFract="0.00038763"
                           z3="12.65204"
                           zFract="0.75132784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5271"
                           xFract="0.41046864"
                           y3="0.98665"
                           yFract="0.22303241"
                           z3="14.73137"
                           zFract="0.87480663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.23658"
                           xFract="0.05950076"
                           y3="4.4003"
                           yFract="0.99468662"
                           z3="8.45617"
                           zFract="0.5021606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.27154"
                           xFract="0.21215604"
                           y3="1.40675"
                           yFract="0.31799567"
                           z3="10.5077"
                           zFract="0.62398851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44305"
                           xFract="0.89616526"
                           y3="1.96538"
                           yFract="0.4442746"
                           z3="4.22686"
                           zFract="0.25100755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16222"
                           xFract="0.29357337"
                           y3="2.87839"
                           yFract="0.65065957"
                           z3="6.39308"
                           zFract="0.37964621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.02559"
                           xFract="0.06289056"
                           y3="2.3328"
                           yFract="0.52732884"
                           z3="16.77803"
                           zFract="0.99634534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6901"
                           xFract="0.05850829"
                           y3="3.44499"
                           yFract="0.77873907"
                           z3="2.11658"
                           zFract="0.12569084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64014"
                           xFract="0.96212661"
                           y3="2.20761"
                           yFract="0.49903069"
                           z3="12.7696"
                           zFract="0.75830902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.34424"
                           xFract="0.42562654"
                           y3="3.16953"
                           yFract="0.71647183"
                           z3="14.66707"
                           zFract="0.87098824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.99647"
                           xFract="0.05068579"
                           y3="2.17438"
                           yFract="0.49151803"
                           z3="8.43702"
                           zFract="0.5010234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.13246"
                           xFract="0.1732727"
                           y3="3.49452"
                           yFract="0.78993544"
                           z3="10.54299"
                           zFract="0.62608417"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27144"
                           xFract="0.42201802"
                           y3="4.20399"
                           yFract="0.95031121"
                           z3="4.10628"
                           zFract="0.24384704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77143"
                           xFract="0.82383819"
                           y3="0.75669"
                           yFract="0.17105049"
                           z3="6.18767"
                           zFract="0.36744816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.74986"
                           xFract="0.56131847"
                           y3="0.20343"
                           yFract="0.04598593"
                           z3="0.08573"
                           zFract="0.00509098"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16109"
                           xFract="0.57787357"
                           y3="1.36968"
                           yFract="0.30961642"
                           z3="2.09319"
                           zFract="0.12430185"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21296"
                           xFract="0.45350005"
                           y3="4.38124"
                           yFract="0.99037856"
                           z3="12.5727"
                           zFract="0.74661632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97188"
                           xFract="0.90085675"
                           y3="1.09093"
                           yFract="0.24660543"
                           z3="14.73745"
                           zFract="0.87516768"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1933"
                           xFract="0.53726877"
                           y3="4.41873"
                           yFract="0.99885326"
                           z3="8.50377"
                           zFract="0.50498727"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.75263"
                           xFract="0.68599283"
                           y3="1.3017"
                           yFract="0.29424969"
                           z3="10.45148"
                           zFract="0.62064995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83767"
                           xFract="0.38688537"
                           y3="1.97212"
                           yFract="0.4457976"
                           z3="4.16442"
                           zFract="0.24729962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53015"
                           xFract="0.84139491"
                           y3="3.06198"
                           yFract="0.69216065"
                           z3="6.3035"
                           zFract="0.3743266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.53064"
                           xFract="0.55880295"
                           y3="2.29292"
                           yFract="0.51831454"
                           z3="0.01329"
                           zFract="0.00078921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8898"
                           xFract="0.5778426"
                           y3="3.57134"
                           yFract="0.80730104"
                           z3="1.99292"
                           zFract="0.11834742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.18785"
                           xFract="0.48238799"
                           y3="2.21056"
                           yFract="0.499697"
                           z3="12.73211"
                           zFract="0.75608271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89056"
                           xFract="0.93696522"
                           y3="3.2833"
                           yFract="0.74219008"
                           z3="14.78498"
                           zFract="0.8779902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.65286"
                           xFract="0.59291402"
                           y3="2.38303"
                           yFract="0.53868392"
                           z3="8.42259"
                           zFract="0.50016649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59902"
                           xFract="0.73025044"
                           y3="3.69138"
                           yFract="0.83443622"
                           z3="10.47682"
                           zFract="0.62215473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s14s16;s5s6s13;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s27;s6s8s13s14s21;s6s13s14s22;s2s8s15s23s24s26;s8s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13373"
                           xFract="0.88531782"
                           y3="4.13721"
                           yFract="0.93521613"
                           z3="4.17352"
                           zFract="0.24784001"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20718"
                           xFract="0.34128298"
                           y3="0.92864"
                           yFract="0.20991919"
                           z3="6.38637"
                           zFract="0.37924774"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.26796"
                           xFract="0.07407206"
                           y3="0.19124"
                           yFract="0.04322983"
                           z3="0.10741"
                           zFract="0.00637843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.40255"
                           xFract="0.0686723"
                           y3="1.30482"
                           yFract="0.29495426"
                           z3="2.03559"
                           zFract="0.12088133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.35396"
                           xFract="0.96043077"
                           y3="4.42033"
                           yFract="0.99921541"
                           z3="12.6523"
                           zFract="0.75134328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52054"
                           xFract="0.40931892"
                           y3="0.98784"
                           yFract="0.22330141"
                           z3="14.73726"
                           zFract="0.8751564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.23421"
                           xFract="0.06036596"
                           y3="4.40385"
                           yFract="0.9954891"
                           z3="8.45982"
                           zFract="0.50237735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.27453"
                           xFract="0.2120621"
                           y3="1.40074"
                           yFract="0.31663712"
                           z3="10.50183"
                           zFract="0.62363993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44321"
                           xFract="0.894135"
                           y3="1.94714"
                           yFract="0.44015145"
                           z3="4.23372"
                           zFract="0.25141493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16006"
                           xFract="0.29485974"
                           y3="2.88603"
                           yFract="0.65238659"
                           z3="6.38584"
                           zFract="0.37921627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.01803"
                           xFract="0.06585343"
                           y3="2.34592"
                           yFract="0.53029462"
                           z3="16.77988"
                           zFract="0.9964552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.67901"
                           xFract="0.0620684"
                           y3="3.45728"
                           yFract="0.78151722"
                           z3="2.11358"
                           zFract="0.12551268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63897"
                           xFract="0.96208519"
                           y3="2.20927"
                           yFract="0.49940594"
                           z3="12.77719"
                           zFract="0.75875974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.33329"
                           xFract="0.42112295"
                           y3="3.14865"
                           yFract="0.71175191"
                           z3="14.66648"
                           zFract="0.87095321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.00656"
                           xFract="0.04688291"
                           y3="2.15821"
                           yFract="0.48786281"
                           z3="8.43878"
                           zFract="0.50112791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.14051"
                           xFract="0.17239077"
                           y3="3.50066"
                           yFract="0.79132339"
                           z3="10.55003"
                           zFract="0.62650223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28558"
                           xFract="0.41889275"
                           y3="4.20083"
                           yFract="0.94959689"
                           z3="4.10226"
                           zFract="0.24360832"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76559"
                           xFract="0.82346914"
                           y3="0.76354"
                           yFract="0.17259893"
                           z3="6.19362"
                           zFract="0.36780149"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.7658"
                           xFract="0.56625641"
                           y3="0.21951"
                           yFract="0.04962081"
                           z3="0.08892"
                           zFract="0.00528042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16081"
                           xFract="0.57741299"
                           y3="1.36609"
                           yFract="0.3088049"
                           z3="2.09568"
                           zFract="0.12444971"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21177"
                           xFract="0.45270787"
                           y3="4.37217"
                           yFract="0.98832829"
                           z3="12.56681"
                           zFract="0.74626655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96938"
                           xFract="0.90115964"
                           y3="1.09794"
                           yFract="0.24819004"
                           z3="14.73223"
                           zFract="0.8748577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.18707"
                           xFract="0.53482283"
                           y3="4.40788"
                           yFract="0.99640062"
                           z3="8.48751"
                           zFract="0.50402169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74871"
                           xFract="0.68497564"
                           y3="1.29949"
                           yFract="0.29375011"
                           z3="10.44518"
                           zFract="0.62027583"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.81972"
                           xFract="0.38276106"
                           y3="1.96672"
                           yFract="0.44457692"
                           z3="4.16304"
                           zFract="0.24721767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53163"
                           xFract="0.84312006"
                           y3="3.07468"
                           yFract="0.69503148"
                           z3="6.30166"
                           zFract="0.37421733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.54519"
                           xFract="0.56190903"
                           y3="2.2952"
                           yFract="0.51882994"
                           z3="0.01721"
                           zFract="0.001022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88416"
                           xFract="0.57848133"
                           y3="3.58676"
                           yFract="0.81078672"
                           z3="1.9947"
                           zFract="0.11845312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.19403"
                           xFract="0.48395837"
                           y3="2.21375"
                           yFract="0.5004181"
                           z3="12.73191"
                           zFract="0.75607084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90018"
                           xFract="0.93707624"
                           y3="3.26762"
                           yFract="0.73864562"
                           z3="14.7812"
                           zFract="0.87776573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.65175"
                           xFract="0.59280635"
                           y3="2.3840"
                           yFract="0.53890319"
                           z3="8.4185"
                           zFract="0.49992361"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59803"
                           xFract="0.72926546"
                           y3="3.68438"
                           yFract="0.83285387"
                           z3="10.47357"
                           zFract="0.62196174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s15s23s24s26;s5s8s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13319"
                           xFract="0.88530931"
                           y3="4.13807"
                           yFract="0.93541054"
                           z3="4.17691"
                           zFract="0.24804133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21575"
                           xFract="0.3428567"
                           y3="0.92772"
                           yFract="0.20971123"
                           z3="6.38387"
                           zFract="0.37909928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.28268"
                           xFract="0.0771063"
                           y3="0.19259"
                           yFract="0.043535"
                           z3="0.12185"
                           zFract="0.00723593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41102"
                           xFract="0.0682258"
                           y3="1.31554"
                           yFract="0.29737752"
                           z3="2.03565"
                           zFract="0.12088489"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.36122"
                           xFract="0.9613321"
                           y3="4.41573"
                           yFract="0.99817559"
                           z3="12.65267"
                           zFract="0.75136526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51397"
                           xFract="0.40810847"
                           y3="0.98851"
                           yFract="0.22345286"
                           z3="14.74363"
                           zFract="0.87553468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.23214"
                           xFract="0.06126398"
                           y3="4.40821"
                           yFract="0.99647468"
                           z3="8.46308"
                           zFract="0.50257094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.27741"
                           xFract="0.212002"
                           y3="1.39522"
                           yFract="0.31538932"
                           z3="10.49637"
                           zFract="0.62331569"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44322"
                           xFract="0.8922031"
                           y3="1.93003"
                           yFract="0.43628373"
                           z3="4.23961"
                           zFract="0.2517647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15704"
                           xFract="0.29649191"
                           y3="2.89524"
                           yFract="0.65446851"
                           z3="6.37773"
                           zFract="0.37873466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.01039"
                           xFract="0.0689156"
                           y3="2.35978"
                           yFract="0.53342767"
                           z3="16.78192"
                           zFract="0.99657634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.66766"
                           xFract="0.06570427"
                           y3="3.46979"
                           yFract="0.78434511"
                           z3="2.1110"
                           zFract="0.12535947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63831"
                           xFract="0.96216169"
                           y3="2.21109"
                           yFract="0.49981735"
                           z3="12.78259"
                           zFract="0.75908042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.32201"
                           xFract="0.41668248"
                           y3="3.1289"
                           yFract="0.70728742"
                           z3="14.6672"
                           zFract="0.87099596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.01657"
                           xFract="0.04305613"
                           y3="2.14169"
                           yFract="0.48412846"
                           z3="8.44085"
                           zFract="0.50125084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.14781"
                           xFract="0.17165114"
                           y3="3.50676"
                           yFract="0.79270229"
                           z3="10.55691"
                           zFract="0.62691079"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30072"
                           xFract="0.41557962"
                           y3="4.19774"
                           yFract="0.94889839"
                           z3="4.09904"
                           zFract="0.2434171"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75938"
                           xFract="0.82293159"
                           y3="0.76954"
                           yFract="0.17395522"
                           z3="6.20099"
                           zFract="0.36823915"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.78188"
                           xFract="0.57113811"
                           y3="0.23485"
                           yFract="0.05308842"
                           z3="0.09011"
                           zFract="0.00535109"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16025"
                           xFract="0.57685466"
                           y3="1.36212"
                           yFract="0.30790749"
                           z3="2.09922"
                           zFract="0.12465993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.21001"
                           xFract="0.45208266"
                           y3="4.36359"
                           yFract="0.98638878"
                           z3="12.56127"
                           zFract="0.74593756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9678"
                           xFract="0.90141772"
                           y3="1.10296"
                           yFract="0.24932481"
                           z3="14.72801"
                           zFract="0.8746071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.18125"
                           xFract="0.53244924"
                           y3="4.39696"
                           yFract="0.99393215"
                           z3="8.47033"
                           zFract="0.50300147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.74491"
                           xFract="0.68406446"
                           y3="1.29801"
                           yFract="0.29341556"
                           z3="10.4400"
                           zFract="0.61996822"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.80238"
                           xFract="0.37875729"
                           y3="1.96133"
                           yFract="0.44335851"
                           z3="4.16171"
                           zFract="0.24713869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53296"
                           xFract="0.8447842"
                           y3="3.0871"
                           yFract="0.69783902"
                           z3="6.29977"
                           zFract="0.37410509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.55932"
                           xFract="0.56508886"
                           y3="2.29886"
                           yFract="0.51965728"
                           z3="0.0202"
                           zFract="0.00119956"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87882"
                           xFract="0.57905673"
                           y3="3.6011"
                           yFract="0.81402828"
                           z3="1.99772"
                           zFract="0.11863246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.19996"
                           xFract="0.48546172"
                           y3="2.21678"
                           yFract="0.50110303"
                           z3="12.72992"
                           zFract="0.75595266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90873"
                           xFract="0.93703657"
                           y3="3.25246"
                           yFract="0.73521871"
                           z3="14.77802"
                           zFract="0.87757689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.64937"
                           xFract="0.59228053"
                           y3="2.38347"
                           yFract="0.53878338"
                           z3="8.41455"
                           zFract="0.49968904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59573"
                           xFract="0.72794604"
                           y3="3.67669"
                           yFract="0.83111554"
                           z3="10.47089"
                           zFract="0.62180259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s15s23s24s26;s5s8s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13338"
                           xFract="0.88546405"
                           y3="4.13911"
                           yFract="0.93564563"
                           z3="4.17968"
                           zFract="0.24820582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22485"
                           xFract="0.34442341"
                           y3="0.92582"
                           yFract="0.20928173"
                           z3="6.38102"
                           zFract="0.37893004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2969"
                           xFract="0.07997371"
                           y3="0.19333"
                           yFract="0.04370228"
                           z3="0.1345"
                           zFract="0.00798714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41929"
                           xFract="0.06783541"
                           y3="1.32641"
                           yFract="0.29983468"
                           z3="2.03698"
                           zFract="0.12096388"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.36871"
                           xFract="0.96234967"
                           y3="4.41176"
                           yFract="0.99727817"
                           z3="12.65315"
                           zFract="0.75139376"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50745"
                           xFract="0.40683887"
                           y3="0.98857"
                           yFract="0.22346642"
                           z3="14.75039"
                           zFract="0.87593611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.2304"
                           xFract="0.06217539"
                           y3="4.41326"
                           yFract="0.99761623"
                           z3="8.46588"
                           zFract="0.50273722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28011"
                           xFract="0.21196657"
                           y3="1.39023"
                           yFract="0.31426133"
                           z3="10.49141"
                           zFract="0.62302115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44295"
                           xFract="0.89035993"
                           y3="1.91419"
                           yFract="0.43270311"
                           z3="4.24444"
                           zFract="0.25205152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1532"
                           xFract="0.29844058"
                           y3="2.90583"
                           yFract="0.65686238"
                           z3="6.36891"
                           zFract="0.3782109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-1.00259"
                           xFract="0.07208143"
                           y3="2.37428"
                           yFract="0.5367054"
                           z3="16.7841"
                           zFract="0.9967058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65625"
                           xFract="0.06936206"
                           y3="3.48239"
                           yFract="0.78719334"
                           z3="2.10895"
                           zFract="0.12523774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63819"
                           xFract="0.96235408"
                           y3="2.2130"
                           yFract="0.5002491"
                           z3="12.78563"
                           zFract="0.75926094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.31055"
                           xFract="0.41235822"
                           y3="3.11049"
                           yFract="0.70312584"
                           z3="14.66919"
                           zFract="0.87111414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02642"
                           xFract="0.03924032"
                           y3="2.12499"
                           yFract="0.48035343"
                           z3="8.44312"
                           zFract="0.50138564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15428"
                           xFract="0.17105704"
                           y3="3.51271"
                           yFract="0.79404728"
                           z3="10.56353"
                           zFract="0.62730391"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31676"
                           xFract="0.41209596"
                           y3="4.1947"
                           yFract="0.9482112"
                           z3="4.09667"
                           zFract="0.24327636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75292"
                           xFract="0.82224564"
                           y3="0.77466"
                           yFract="0.1751126"
                           z3="6.20978"
                           zFract="0.36876113"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.79811"
                           xFract="0.5759565"
                           y3="0.24937"
                           yFract="0.05637067"
                           z3="0.08927"
                           zFract="0.0053012"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15936"
                           xFract="0.57621137"
                           y3="1.35797"
                           yFract="0.30696938"
                           z3="2.10382"
                           zFract="0.1249331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.20763"
                           xFract="0.45164664"
                           y3="4.35561"
                           yFract="0.9845849"
                           z3="12.55619"
                           zFract="0.74563589"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96713"
                           xFract="0.90159964"
                           y3="1.10573"
                           yFract="0.24995097"
                           z3="14.72491"
                           zFract="0.87442301"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17586"
                           xFract="0.53015645"
                           y3="4.38601"
                           yFract="0.9914569"
                           z3="8.45241"
                           zFract="0.50193731"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7413"
                           xFract="0.68326394"
                           y3="1.29718"
                           yFract="0.29322794"
                           z3="10.43591"
                           zFract="0.61972534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7858"
                           xFract="0.37491135"
                           y3="1.95602"
                           yFract="0.44215818"
                           z3="4.16043"
                           zFract="0.24706268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53415"
                           xFract="0.84638024"
                           y3="3.09916"
                           yFract="0.70056518"
                           z3="6.29788"
                           zFract="0.37399286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.57293"
                           xFract="0.56832738"
                           y3="2.30394"
                           yFract="0.52080562"
                           z3="0.02228"
                           zFract="0.00132307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8739"
                           xFract="0.57957533"
                           y3="3.61421"
                           yFract="0.81699179"
                           z3="2.00196"
                           zFract="0.11888425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.20561"
                           xFract="0.48688313"
                           y3="2.21957"
                           yFract="0.50173371"
                           z3="12.72616"
                           zFract="0.75572938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91602"
                           xFract="0.93683613"
                           y3="3.23806"
                           yFract="0.73196359"
                           z3="14.77554"
                           zFract="0.87742962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.64573"
                           xFract="0.59133964"
                           y3="2.38145"
                           yFract="0.53832676"
                           z3="8.41073"
                           zFract="0.49946219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.59208"
                           xFract="0.72629678"
                           y3="3.66842"
                           yFract="0.82924611"
                           z3="10.46878"
                           zFract="0.62167729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s15s23s24s26;s5s8s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13419"
                           xFract="0.88575034"
                           y3="4.14024"
                           yFract="0.93590107"
                           z3="4.1818"
                           zFract="0.24833171"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23435"
                           xFract="0.3459701"
                           y3="0.92305"
                           yFract="0.20865558"
                           z3="6.3778"
                           zFract="0.37873882"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.31055"
                           xFract="0.08267416"
                           y3="0.19358"
                           yFract="0.0437588"
                           z3="0.14527"
                           zFract="0.0086267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4273"
                           xFract="0.06750835"
                           y3="1.33739"
                           yFract="0.3023167"
                           z3="2.03952"
                           zFract="0.12111471"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.37636"
                           xFract="0.96347542"
                           y3="4.40847"
                           yFract="0.99653447"
                           z3="12.6537"
                           zFract="0.75142642"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50104"
                           xFract="0.40551168"
                           y3="0.98793"
                           yFract="0.22332175"
                           z3="14.75746"
                           zFract="0.87635596"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.22902"
                           xFract="0.06307961"
                           y3="4.41887"
                           yFract="0.99888437"
                           z3="8.4682"
                           zFract="0.50287499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28254"
                           xFract="0.21194723"
                           y3="1.38585"
                           yFract="0.31327123"
                           z3="10.48699"
                           zFract="0.62275867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44228"
                           xFract="0.88859668"
                           y3="1.89975"
                           yFract="0.42943895"
                           z3="4.24816"
                           zFract="0.25227243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14862"
                           xFract="0.30066862"
                           y3="2.91761"
                           yFract="0.65952524"
                           z3="6.35951"
                           zFract="0.37765269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.99457"
                           xFract="0.07535249"
                           y3="2.38933"
                           yFract="0.54010745"
                           z3="16.78639"
                           zFract="0.99684179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64496"
                           xFract="0.07298732"
                           y3="3.49491"
                           yFract="0.79002349"
                           z3="2.10755"
                           zFract="0.1251546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63866"
                           xFract="0.96266197"
                           y3="2.21491"
                           yFract="0.50068086"
                           z3="12.78618"
                           zFract="0.7592936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.29904"
                           xFract="0.40819372"
                           y3="3.09358"
                           yFract="0.69930333"
                           z3="14.67239"
                           zFract="0.87130416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03601"
                           xFract="0.03547542"
                           y3="2.10829"
                           yFract="0.47657839"
                           z3="8.4455"
                           zFract="0.50152697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15991"
                           xFract="0.1705946"
                           y3="3.51837"
                           yFract="0.79532672"
                           z3="10.56975"
                           zFract="0.62767328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33356"
                           xFract="0.40846804"
                           y3="4.1917"
                           yFract="0.94753305"
                           z3="4.09522"
                           zFract="0.24319025"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74631"
                           xFract="0.82143425"
                           y3="0.77893"
                           yFract="0.17607783"
                           z3="6.21997"
                           zFract="0.36936626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.81449"
                           xFract="0.58070592"
                           y3="0.26302"
                           yFract="0.05945625"
                           z3="0.08639"
                           zFract="0.00513018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15809"
                           xFract="0.57549256"
                           y3="1.35381"
                           yFract="0.30602901"
                           z3="2.10943"
                           zFract="0.12526624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.20458"
                           xFract="0.45141751"
                           y3="4.3483"
                           yFract="0.98293248"
                           z3="12.55169"
                           zFract="0.74536867"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.96734"
                           xFract="0.90167692"
                           y3="1.10605"
                           yFract="0.2500233"
                           z3="14.7230"
                           zFract="0.87430958"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17091"
                           xFract="0.52795431"
                           y3="4.3751"
                           yFract="0.9889907"
                           z3="8.43399"
                           zFract="0.50084346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73791"
                           xFract="0.68257204"
                           y3="1.29693"
                           yFract="0.29317142"
                           z3="10.43286"
                           zFract="0.61954422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77011"
                           xFract="0.37125659"
                           y3="1.95086"
                           yFract="0.44099176"
                           z3="4.1592"
                           zFract="0.24698964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5352"
                           xFract="0.84789802"
                           y3="3.11077"
                           yFract="0.70318962"
                           z3="6.29604"
                           zFract="0.37388359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.58595"
                           xFract="0.57161429"
                           y3="2.31047"
                           yFract="0.52228173"
                           z3="0.02351"
                           zFract="0.00139612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86952"
                           xFract="0.58004705"
                           y3="3.62597"
                           yFract="0.81965013"
                           z3="2.00737"
                           zFract="0.11920552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.21097"
                           xFract="0.48821386"
                           y3="2.22206"
                           yFract="0.50229658"
                           z3="12.72071"
                           zFract="0.75540574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92189"
                           xFract="0.93646735"
                           y3="3.22463"
                           yFract="0.72892774"
                           z3="14.77384"
                           zFract="0.87732866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6409"
                           xFract="0.59000642"
                           y3="2.37802"
                           yFract="0.53755141"
                           z3="8.40699"
                           zFract="0.4992401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.58707"
                           xFract="0.72432477"
                           y3="3.65965"
                           yFract="0.82726365"
                           z3="10.46722"
                           zFract="0.62158465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5;s6s11;s7s8s10;s7s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s23s24s26;s5s8s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1355"
                           xFract="0.88613451"
                           y3="4.14137"
                           yFract="0.9361565"
                           z3="4.18328"
                           zFract="0.2484196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24415"
                           xFract="0.34748961"
                           y3="0.91952"
                           yFract="0.20785762"
                           z3="6.37424"
                           zFract="0.37852741"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.32359"
                           xFract="0.08521563"
                           y3="0.19348"
                           yFract="0.04373619"
                           z3="0.15408"
                           zFract="0.00914988"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4350"
                           xFract="0.0672465"
                           y3="1.34841"
                           yFract="0.30480777"
                           z3="2.0432"
                           zFract="0.12133324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.38413"
                           xFract="0.96470604"
                           y3="4.4059"
                           yFract="0.99595352"
                           z3="12.65433"
                           zFract="0.75146383"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49479"
                           xFract="0.40413218"
                           y3="0.98655"
                           yFract="0.2230098"
                           z3="14.76476"
                           zFract="0.87678946"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32605"
                           xFract="0.06395344"
                           y3="0.0011"
                           yFract="0.00024873"
                           z3="8.47001"
                           zFract="0.50298247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28462"
                           xFract="0.21193171"
                           y3="1.38211"
                           yFract="0.31242581"
                           z3="10.48315"
                           zFract="0.62253063"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44108"
                           xFract="0.88689809"
                           y3="1.8868"
                           yFract="0.4265116"
                           z3="4.25076"
                           zFract="0.25242683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14336"
                           xFract="0.30314054"
                           y3="2.93037"
                           yFract="0.66240964"
                           z3="6.34964"
                           zFract="0.37706657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.98627"
                           xFract="0.07873036"
                           y3="2.40484"
                           yFract="0.54361348"
                           z3="16.78877"
                           zFract="0.99698312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63396"
                           xFract="0.07653207"
                           y3="3.50722"
                           yFract="0.79280616"
                           z3="2.10686"
                           zFract="0.12511362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63974"
                           xFract="0.96308023"
                           y3="2.21674"
                           yFract="0.50109453"
                           z3="12.7842"
                           zFract="0.75917602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.28764"
                           xFract="0.40423497"
                           y3="3.0783"
                           yFract="0.69584929"
                           z3="14.67669"
                           zFract="0.87155952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.04528"
                           xFract="0.03179464"
                           y3="2.09178"
                           yFract="0.47284631"
                           z3="8.44789"
                           zFract="0.5016689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16469"
                           xFract="0.17025675"
                           y3="3.52366"
                           yFract="0.79652253"
                           z3="10.57546"
                           zFract="0.62801236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3510"
                           xFract="0.40472048"
                           y3="4.18875"
                           yFract="0.94686619"
                           z3="4.09471"
                           zFract="0.24315997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73971"
                           xFract="0.82053214"
                           y3="0.78238"
                           yFract="0.1768577"
                           z3="6.23146"
                           zFract="0.37004858"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.83103"
                           xFract="0.58538494"
                           y3="0.27577"
                           yFract="0.06233839"
                           z3="0.08154"
                           zFract="0.00484217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1564"
                           xFract="0.57470962"
                           y3="1.34981"
                           yFract="0.30512481"
                           z3="2.1160"
                           zFract="0.12565639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.2008"
                           xFract="0.45141832"
                           y3="4.34176"
                           yFract="0.98145411"
                           z3="12.54786"
                           zFract="0.74514123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.9684"
                           xFract="0.90163012"
                           y3="1.1038"
                           yFract="0.24951469"
                           z3="14.72231"
                           zFract="0.87426861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16641"
                           xFract="0.5258493"
                           y3="4.36427"
                           yFract="0.98654258"
                           z3="8.41526"
                           zFract="0.4997312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7348"
                           xFract="0.68199147"
                           y3="1.29718"
                           yFract="0.29322794"
                           z3="10.43079"
                           zFract="0.61942129"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75544"
                           xFract="0.36782411"
                           y3="1.9459"
                           yFract="0.43987055"
                           z3="4.15802"
                           zFract="0.24691956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53614"
                           xFract="0.84933775"
                           y3="3.12188"
                           yFract="0.70570104"
                           z3="6.29431"
                           zFract="0.37378086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.59834"
                           xFract="0.57494176"
                           y3="2.31845"
                           yFract="0.52408561"
                           z3="0.02399"
                           zFract="0.00142462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86578"
                           xFract="0.58048131"
                           y3="3.63629"
                           yFract="0.82198297"
                           z3="2.01388"
                           zFract="0.11959211"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.21602"
                           xFract="0.48944435"
                           y3="2.2242"
                           yFract="0.50278032"
                           z3="12.71368"
                           zFract="0.75498827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9262"
                           xFract="0.93592088"
                           y3="3.21233"
                           yFract="0.72614733"
                           z3="14.77296"
                           zFract="0.87727641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.63492"
                           xFract="0.58829435"
                           y3="2.37323"
                           yFract="0.53646863"
                           z3="8.40331"
                           zFract="0.49902156"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.58072"
                           xFract="0.72204409"
                           y3="3.65047"
                           yFract="0.82518851"
                           z3="10.46621"
                           zFract="0.62152467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13719"
                           xFract="0.88658629"
                           y3="4.14244"
                           yFract="0.93639838"
                           z3="4.18409"
                           zFract="0.2484677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2541"
                           xFract="0.34896729"
                           y3="0.91536"
                           yFract="0.20691726"
                           z3="6.37034"
                           zFract="0.37829582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33598"
                           xFract="0.08760612"
                           y3="0.19317"
                           yFract="0.04366612"
                           z3="0.16089"
                           zFract="0.00955428"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44234"
                           xFract="0.06705286"
                           y3="1.35941"
                           yFract="0.30729432"
                           z3="2.04791"
                           zFract="0.12161294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.39197"
                           xFract="0.96603626"
                           y3="4.40409"
                           yFract="0.99554437"
                           z3="12.65501"
                           zFract="0.75150421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48874"
                           xFract="0.40270366"
                           y3="0.98439"
                           yFract="0.22252153"
                           z3="14.7722"
                           zFract="0.87723127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32659"
                           xFract="0.06477234"
                           y3="0.00741"
                           yFract="0.0016751"
                           z3="8.47128"
                           zFract="0.50305789"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.2863"
                           xFract="0.21191247"
                           y3="1.37903"
                           yFract="0.31172958"
                           z3="10.47994"
                           zFract="0.62234001"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.43925"
                           xFract="0.88524909"
                           y3="1.87538"
                           yFract="0.42393011"
                           z3="4.25227"
                           zFract="0.2525165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1375"
                           xFract="0.30581582"
                           y3="2.94389"
                           yFract="0.66546584"
                           z3="6.3394"
                           zFract="0.37645848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.97763"
                           xFract="0.08221321"
                           y3="2.42069"
                           yFract="0.54719637"
                           z3="16.79122"
                           zFract="0.99712861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62339"
                           xFract="0.07995535"
                           y3="3.5192"
                           yFract="0.79551424"
                           z3="2.10695"
                           zFract="0.12511897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64148"
                           xFract="0.96360622"
                           y3="2.21838"
                           yFract="0.50146525"
                           z3="12.77971"
                           zFract="0.75890939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.2765"
                           xFract="0.40052266"
                           y3="3.06475"
                           yFract="0.69278631"
                           z3="14.68198"
                           zFract="0.87187366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05419"
                           xFract="0.02822615"
                           y3="2.07564"
                           yFract="0.46919786"
                           z3="8.4502"
                           zFract="0.50180608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16865"
                           xFract="0.17002856"
                           y3="3.5285"
                           yFract="0.79761661"
                           z3="10.58056"
                           zFract="0.62831522"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36893"
                           xFract="0.40088264"
                           y3="4.18585"
                           yFract="0.94621065"
                           z3="4.09521"
                           zFract="0.24318966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73322"
                           xFract="0.8195668"
                           y3="0.78508"
                           yFract="0.17746803"
                           z3="6.24417"
                           zFract="0.37080335"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.84774"
                           xFract="0.58999212"
                           y3="0.28759"
                           yFract="0.0650103"
                           z3="0.07482"
                           zFract="0.00444311"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15427"
                           xFract="0.57387445"
                           y3="1.34611"
                           yFract="0.30428843"
                           z3="2.12342"
                           zFract="0.12609702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.19627"
                           xFract="0.45165863"
                           y3="4.33604"
                           yFract="0.98016111"
                           z3="12.54478"
                           zFract="0.74495832"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97025"
                           xFract="0.9014362"
                           y3="1.09888"
                           yFract="0.24840253"
                           z3="14.72281"
                           zFract="0.8742983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.16236"
                           xFract="0.5238437"
                           y3="4.35354"
                           yFract="0.98411706"
                           z3="8.39644"
                           zFract="0.4986136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.73198"
                           xFract="0.68151401"
                           y3="1.29784"
                           yFract="0.29337713"
                           z3="10.42965"
                           zFract="0.61935359"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7419"
                           xFract="0.3646445"
                           y3="1.94122"
                           yFract="0.43881264"
                           z3="4.15691"
                           zFract="0.24685365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53699"
                           xFract="0.8506943"
                           y3="3.13241"
                           yFract="0.70808134"
                           z3="6.29273"
                           zFract="0.37368703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.61006"
                           xFract="0.57829743"
                           y3="2.32784"
                           yFract="0.52620822"
                           z3="0.02379"
                           zFract="0.00141274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86276"
                           xFract="0.58088811"
                           y3="3.64512"
                           yFract="0.82397899"
                           z3="2.02139"
                           zFract="0.12003808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.22073"
                           xFract="0.49056306"
                           y3="2.22594"
                           yFract="0.50317365"
                           z3="12.70521"
                           zFract="0.75448529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92883"
                           xFract="0.93518682"
                           y3="3.20128"
                           yFract="0.72364948"
                           z3="14.77293"
                           zFract="0.87727462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.62787"
                           xFract="0.58622815"
                           y3="2.36716"
                           yFract="0.5350965"
                           z3="8.39968"
                           zFract="0.498806"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.57306"
                           xFract="0.71947418"
                           y3="3.6410"
                           yFract="0.82304782"
                           z3="10.4657"
                           zFract="0.62149438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15s16;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13913"
                           xFract="0.88707231"
                           y3="4.14338"
                           yFract="0.93661086"
                           z3="4.18426"
                           zFract="0.2484778"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26407"
                           xFract="0.35039011"
                           y3="0.91068"
                           yFract="0.20585935"
                           z3="6.36608"
                           zFract="0.37804284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34769"
                           xFract="0.08986009"
                           y3="0.19283"
                           yFract="0.04358927"
                           z3="0.16572"
                           zFract="0.0098411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4493"
                           xFract="0.06692118"
                           y3="1.3703"
                           yFract="0.309756"
                           z3="2.05353"
                           zFract="0.12194668"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.39986"
                           xFract="0.9674633"
                           y3="4.40305"
                           yFract="0.99530928"
                           z3="12.65574"
                           zFract="0.75154756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48295"
                           xFract="0.40123676"
                           y3="0.98144"
                           yFract="0.22185468"
                           z3="14.77968"
                           zFract="0.87767547"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32665"
                           xFract="0.06550745"
                           y3="0.01381"
                           yFract="0.00312182"
                           z3="8.47201"
                           zFract="0.50310124"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28748"
                           xFract="0.21187109"
                           y3="1.37662"
                           yFract="0.3111848"
                           z3="10.47738"
                           zFract="0.62218799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.43672"
                           xFract="0.88363938"
                           y3="1.86552"
                           yFract="0.42170126"
                           z3="4.25275"
                           zFract="0.252545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13108"
                           xFract="0.30866064"
                           y3="2.95794"
                           yFract="0.66864184"
                           z3="6.32888"
                           zFract="0.37583376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.9686"
                           xFract="0.08580067"
                           y3="2.43679"
                           yFract="0.55083578"
                           z3="16.79374"
                           zFract="0.99727826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61341"
                           xFract="0.08321452"
                           y3="3.53075"
                           yFract="0.79812512"
                           z3="2.10784"
                           zFract="0.12517182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.6439"
                           xFract="0.96423594"
                           y3="2.21976"
                           yFract="0.5017772"
                           z3="12.77279"
                           zFract="0.75849845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.26575"
                           xFract="0.39709128"
                           y3="3.05301"
                           yFract="0.69013248"
                           z3="14.68812"
                           zFract="0.87223827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.06269"
                           xFract="0.02479669"
                           y3="2.06002"
                           yFract="0.46566696"
                           z3="8.45238"
                           zFract="0.50193553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17179"
                           xFract="0.16990213"
                           y3="3.53282"
                           yFract="0.79859314"
                           z3="10.58496"
                           zFract="0.62857651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38723"
                           xFract="0.39697576"
                           y3="4.18298"
                           yFract="0.94556188"
                           z3="4.09674"
                           zFract="0.24328052"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7270"
                           xFract="0.81857971"
                           y3="0.78712"
                           yFract="0.17792917"
                           z3="6.25796"
                           zFract="0.37162225"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86459"
                           xFract="0.59452047"
                           y3="0.29847"
                           yFract="0.06746973"
                           z3="0.06638"
                           zFract="0.00394191"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15167"
                           xFract="0.57299587"
                           y3="1.34284"
                           yFract="0.30354924"
                           z3="2.13156"
                           zFract="0.12658041"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.19095"
                           xFract="0.45215193"
                           y3="4.33119"
                           yFract="0.97906477"
                           z3="12.54254"
                           zFract="0.7448253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97282"
                           xFract="0.90108146"
                           y3="1.09129"
                           yFract="0.24668681"
                           z3="14.72444"
                           zFract="0.8743951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.15874"
                           xFract="0.52194035"
                           y3="4.34297"
                           yFract="0.98172771"
                           z3="8.37773"
                           zFract="0.49750252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72948"
                           xFract="0.68113762"
                           y3="1.29884"
                           yFract="0.29360318"
                           z3="10.42938"
                           zFract="0.61933756"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72958"
                           xFract="0.36174215"
                           y3="1.93688"
                           yFract="0.43783158"
                           z3="4.15588"
                           zFract="0.24679248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53776"
                           xFract="0.85196173"
                           y3="3.14229"
                           yFract="0.71031472"
                           z3="6.29138"
                           zFract="0.37360686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.62109"
                           xFract="0.58167174"
                           y3="2.33859"
                           yFract="0.52863826"
                           z3="0.0230"
                           zFract="0.00136583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86053"
                           xFract="0.5812789"
                           y3="3.65244"
                           yFract="0.82563367"
                           z3="2.02979"
                           zFract="0.12053691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.22507"
                           xFract="0.49156301"
                           y3="2.22727"
                           yFract="0.5034743"
                           z3="12.69547"
                           zFract="0.75390689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92973"
                           xFract="0.93426214"
                           y3="3.19154"
                           yFract="0.72144776"
                           z3="14.77371"
                           zFract="0.87732094"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.61983"
                           xFract="0.58383138"
                           y3="2.35988"
                           yFract="0.53345086"
                           z3="8.39607"
                           zFract="0.49859162"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.56416"
                           xFract="0.71663666"
                           y3="3.63131"
                           yFract="0.82085739"
                           z3="10.46568"
                           zFract="0.6214932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14121"
                           xFract="0.88756766"
                           y3="4.14416"
                           yFract="0.93678718"
                           z3="4.18381"
                           zFract="0.24845108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27395"
                           xFract="0.35175123"
                           y3="0.90561"
                           yFract="0.20471328"
                           z3="6.36148"
                           zFract="0.37776968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.3587"
                           xFract="0.0919906"
                           y3="0.19261"
                           yFract="0.04353954"
                           z3="0.16858"
                           zFract="0.01001094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45582"
                           xFract="0.06685303"
                           y3="1.38099"
                           yFract="0.31217247"
                           z3="2.05991"
                           zFract="0.12232555"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.40775"
                           xFract="0.96897849"
                           y3="4.40279"
                           yFract="0.99525051"
                           z3="12.65649"
                           zFract="0.7515921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47747"
                           xFract="0.39974239"
                           y3="0.97771"
                           yFract="0.22101152"
                           z3="14.7871"
                           zFract="0.87811609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32621"
                           xFract="0.06613902"
                           y3="0.02016"
                           yFract="0.00455724"
                           z3="8.4722"
                           zFract="0.50311252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28812"
                           xFract="0.21179858"
                           y3="1.37487"
                           yFract="0.31078921"
                           z3="10.4755"
                           zFract="0.62207635"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4334"
                           xFract="0.88204907"
                           y3="1.8572"
                           yFract="0.41982052"
                           z3="4.25229"
                           zFract="0.25251769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1242"
                           xFract="0.31162941"
                           y3="2.97229"
                           yFract="0.67188565"
                           z3="6.31815"
                           zFract="0.37519657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.95917"
                           xFract="0.08948113"
                           y3="2.45302"
                           yFract="0.55450457"
                           z3="16.79634"
                           zFract="0.99743266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60417"
                           xFract="0.08626779"
                           y3="3.54176"
                           yFract="0.80061393"
                           z3="2.10955"
                           zFract="0.12527337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.64703"
                           xFract="0.9649651"
                           y3="2.22079"
                           yFract="0.50201003"
                           z3="12.76361"
                           zFract="0.75795331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.25553"
                           xFract="0.39397048"
                           y3="3.0431"
                           yFract="0.68789233"
                           z3="14.69495"
                           zFract="0.87264387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.07078"
                           xFract="0.02152549"
                           y3="2.04509"
                           yFract="0.46229203"
                           z3="8.45437"
                           zFract="0.50205371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17418"
                           xFract="0.1698581"
                           y3="3.53657"
                           yFract="0.79944083"
                           z3="10.58857"
                           zFract="0.62879089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40572"
                           xFract="0.39303847"
                           y3="4.18017"
                           yFract="0.94492667"
                           z3="4.09935"
                           zFract="0.24343551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72118"
                           xFract="0.81760877"
                           y3="0.78861"
                           yFract="0.17826599"
                           z3="6.27265"
                           zFract="0.3724946"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88158"
                           xFract="0.59897338"
                           y3="0.30844"
                           yFract="0.06972345"
                           z3="0.05642"
                           zFract="0.00335044"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.14859"
                           xFract="0.57208549"
                           y3="1.34012"
                           yFract="0.30293439"
                           z3="2.14027"
                           zFract="0.12709764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.18482"
                           xFract="0.45290778"
                           y3="4.32726"
                           yFract="0.97817639"
                           z3="12.54119"
                           zFract="0.74474514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97604"
                           xFract="0.90056009"
                           y3="1.0811"
                           yFract="0.24438336"
                           z3="14.7271"
                           zFract="0.87455306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.15552"
                           xFract="0.52013227"
                           y3="4.33255"
                           yFract="0.97937227"
                           z3="8.35935"
                           zFract="0.49641105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72733"
                           xFract="0.68085914"
                           y3="1.3001"
                           yFract="0.293888"
                           z3="10.42991"
                           zFract="0.61936903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71856"
                           xFract="0.3591395"
                           y3="1.93294"
                           yFract="0.43694094"
                           z3="4.15497"
                           zFract="0.24673844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53848"
                           xFract="0.85313799"
                           y3="3.15145"
                           yFract="0.71238533"
                           z3="6.29028"
                           zFract="0.37354154"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.63143"
                           xFract="0.58505564"
                           y3="2.35062"
                           yFract="0.53135764"
                           z3="0.02174"
                           zFract="0.00129101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85914"
                           xFract="0.58166459"
                           y3="3.65826"
                           yFract="0.82694928"
                           z3="2.03896"
                           zFract="0.12108146"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.22904"
                           xFract="0.49243852"
                           y3="2.22814"
                           yFract="0.50367096"
                           z3="12.68464"
                           zFract="0.75326376"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92884"
                           xFract="0.93313624"
                           y3="3.18312"
                           yFract="0.71954442"
                           z3="14.77527"
                           zFract="0.87741358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6109"
                           xFract="0.58113605"
                           y3="2.3515"
                           yFract="0.53155656"
                           z3="8.39247"
                           zFract="0.49837784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.55409"
                           xFract="0.71355653"
                           y3="3.6215"
                           yFract="0.81863984"
                           z3="10.46611"
                           zFract="0.62151873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14329"
                           xFract="0.88803928"
                           y3="4.14473"
                           yFract="0.93691603"
                           z3="4.18276"
                           zFract="0.24838872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2836"
                           xFract="0.3530368"
                           y3="0.90027"
                           yFract="0.20350617"
                           z3="6.35652"
                           zFract="0.37747513"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.36898"
                           xFract="0.09400984"
                           y3="0.19267"
                           yFract="0.0435531"
                           z3="0.16954"
                           zFract="0.01006795"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.46187"
                           xFract="0.06684525"
                           y3="1.3914"
                           yFract="0.31452565"
                           z3="2.0669"
                           zFract="0.12274064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.41563"
                           xFract="0.97057876"
                           y3="4.4033"
                           yFract="0.9953658"
                           z3="12.65725"
                           zFract="0.75163723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47233"
                           xFract="0.3982298"
                           y3="0.97323"
                           yFract="0.21999881"
                           z3="14.7944"
                           zFract="0.8785496"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32525"
                           xFract="0.06664506"
                           y3="0.0263"
                           yFract="0.00594518"
                           z3="8.47187"
                           zFract="0.50309293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28814"
                           xFract="0.21167704"
                           y3="1.37376"
                           yFract="0.31053829"
                           z3="10.47431"
                           zFract="0.62200568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.42924"
                           xFract="0.88046499"
                           y3="1.85039"
                           yFract="0.41828112"
                           z3="4.25101"
                           zFract="0.25244168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1169"
                           xFract="0.31468605"
                           y3="2.98669"
                           yFract="0.67514077"
                           z3="6.30726"
                           zFract="0.37454988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.9493"
                           xFract="0.09325112"
                           y3="2.46928"
                           yFract="0.55818014"
                           z3="16.79903"
                           zFract="0.9975924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5958"
                           xFract="0.08908181"
                           y3="3.55216"
                           yFract="0.80296485"
                           z3="2.11205"
                           zFract="0.12542183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.65086"
                           xFract="0.96578383"
                           y3="2.2214"
                           yFract="0.50214792"
                           z3="12.75238"
                           zFract="0.75728643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.24594"
                           xFract="0.39118098"
                           y3="3.03503"
                           yFract="0.6860681"
                           z3="14.70231"
                           zFract="0.87308093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.07842"
                           xFract="0.01843732"
                           y3="2.0310"
                           yFract="0.45910699"
                           z3="8.45613"
                           zFract="0.50215822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17585"
                           xFract="0.16989059"
                           y3="3.53975"
                           yFract="0.80015967"
                           z3="10.59132"
                           zFract="0.62895419"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42428"
                           xFract="0.38909539"
                           y3="4.17743"
                           yFract="0.94430729"
                           z3="4.10304"
                           zFract="0.24365464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71592"
                           xFract="0.81669885"
                           y3="0.78967"
                           yFract="0.1785056"
                           z3="6.28805"
                           zFract="0.37340911"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89867"
                           xFract="0.60334414"
                           y3="0.31751"
                           yFract="0.07177372"
                           z3="0.04515"
                           zFract="0.00268118"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.14505"
                           xFract="0.57115513"
                           y3="1.33802"
                           yFract="0.30245968"
                           z3="2.14938"
                           zFract="0.12763863"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.17786"
                           xFract="0.45393348"
                           y3="4.32428"
                           yFract="0.97750277"
                           z3="12.54078"
                           zFract="0.74472079"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.97983"
                           xFract="0.89986662"
                           y3="1.0684"
                           yFract="0.24151253"
                           z3="14.73065"
                           zFract="0.87476387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.15267"
                           xFract="0.51841922"
                           y3="4.32233"
                           yFract="0.97706204"
                           z3="8.34152"
                           zFract="0.49535223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72551"
                           xFract="0.68066786"
                           y3="1.30156"
                           yFract="0.29421803"
                           z3="10.43118"
                           zFract="0.61944445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7089"
                           xFract="0.35685396"
                           y3="1.92945"
                           yFract="0.43615202"
                           z3="4.15421"
                           zFract="0.24669331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53918"
                           xFract="0.85422443"
                           y3="3.15985"
                           yFract="0.71428415"
                           z3="6.28949"
                           zFract="0.37349463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.64106"
                           xFract="0.58843391"
                           y3="2.36383"
                           yFract="0.53434376"
                           z3="0.02009"
                           zFract="0.00119302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85861"
                           xFract="0.58205363"
                           y3="3.66262"
                           yFract="0.82793486"
                           z3="2.04876"
                           zFract="0.12166342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.23261"
                           xFract="0.49318488"
                           y3="2.22856"
                           yFract="0.50376591"
                           z3="12.6729"
                           zFract="0.75256659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92617"
                           xFract="0.93180655"
                           y3="3.17598"
                           yFract="0.71793042"
                           z3="14.77753"
                           zFract="0.87754779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.60115"
                           xFract="0.57816377"
                           y3="2.34209"
                           yFract="0.52942943"
                           z3="8.38888"
                           zFract="0.49816465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.54294"
                           xFract="0.71026385"
                           y3="3.61168"
                           yFract="0.81642003"
                           z3="10.46694"
                           zFract="0.62156802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14525"
                           xFract="0.88846254"
                           y3="4.14508"
                           yFract="0.93699515"
                           z3="4.18115"
                           zFract="0.24829311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2929"
                           xFract="0.35423691"
                           y3="0.89478"
                           yFract="0.20226516"
                           z3="6.35122"
                           zFract="0.3771604"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.37853"
                           xFract="0.09593478"
                           y3="0.19316"
                           yFract="0.04366387"
                           z3="0.16868"
                           zFract="0.01001688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.46744"
                           xFract="0.06688848"
                           y3="1.40143"
                           yFract="0.31679293"
                           z3="2.07434"
                           zFract="0.12318246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.42347"
                           xFract="0.97225597"
                           y3="4.40456"
                           yFract="0.99565062"
                           z3="12.6580"
                           zFract="0.75168177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46758"
                           xFract="0.39671558"
                           y3="0.96806"
                           yFract="0.21883013"
                           z3="14.80147"
                           zFract="0.87896944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32376"
                           xFract="0.06700666"
                           y3="0.03208"
                           yFract="0.00725175"
                           z3="8.47102"
                           zFract="0.50304245"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28749"
                           xFract="0.21149215"
                           y3="1.37325"
                           yFract="0.31042301"
                           z3="10.47381"
                           zFract="0.62197599"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4242"
                           xFract="0.87887478"
                           y3="1.84505"
                           yFract="0.41707401"
                           z3="4.24905"
                           zFract="0.25232528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10928"
                           xFract="0.31778613"
                           y3="3.00092"
                           yFract="0.67835747"
                           z3="6.29629"
                           zFract="0.37389844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.9390"
                           xFract="0.09709511"
                           y3="2.48545"
                           yFract="0.56183537"
                           z3="16.80182"
                           zFract="0.99775808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58844"
                           xFract="0.09162124"
                           y3="3.56188"
                           yFract="0.80516206"
                           z3="2.11529"
                           zFract="0.12561423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.65541"
                           xFract="0.96668586"
                           y3="2.2215"
                           yFract="0.50217053"
                           z3="12.73935"
                           zFract="0.75651265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.23709"
                           xFract="0.38874319"
                           y3="3.02879"
                           yFract="0.68465755"
                           z3="14.71002"
                           zFract="0.87353878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.08564"
                           xFract="0.01554327"
                           y3="2.0179"
                           yFract="0.45614573"
                           z3="8.45765"
                           zFract="0.50224849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17688"
                           xFract="0.16998056"
                           y3="3.54233"
                           yFract="0.80074287"
                           z3="10.59314"
                           zFract="0.62906227"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.44274"
                           xFract="0.38518092"
                           y3="4.17477"
                           yFract="0.943706"
                           z3="4.10783"
                           zFract="0.24393908"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71137"
                           xFract="0.81589515"
                           y3="0.79044"
                           yFract="0.17867966"
                           z3="6.30392"
                           zFract="0.37435154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91581"
                           xFract="0.60762522"
                           y3="0.3257"
                           yFract="0.07362508"
                           z3="0.03282"
                           zFract="0.00194898"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.14106"
                           xFract="0.57021579"
                           y3="1.33662"
                           yFract="0.30214321"
                           z3="2.15874"
                           zFract="0.12819446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.17008"
                           xFract="0.45522709"
                           y3="4.32225"
                           yFract="0.97704389"
                           z3="12.54134"
                           zFract="0.74475404"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98411"
                           xFract="0.89900686"
                           y3="1.05338"
                           yFract="0.23811726"
                           z3="14.73494"
                           zFract="0.87501863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.15016"
                           xFract="0.51679647"
                           y3="4.31232"
                           yFract="0.97479928"
                           z3="8.32448"
                           zFract="0.49434033"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72405"
                           xFract="0.68056176"
                           y3="1.30315"
                           yFract="0.29457745"
                           z3="10.43314"
                           zFract="0.61956084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70064"
                           xFract="0.35490012"
                           y3="1.92647"
                           yFract="0.43547839"
                           z3="4.15363"
                           zFract="0.24665887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53986"
                           xFract="0.85521089"
                           y3="3.1674"
                           yFract="0.71599083"
                           z3="6.28903"
                           zFract="0.37346731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.6500"
                           xFract="0.59179466"
                           y3="2.37808"
                           yFract="0.53756497"
                           z3="0.01816"
                           zFract="0.00107841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85896"
                           xFract="0.58245444"
                           y3="3.66556"
                           yFract="0.82859945"
                           z3="2.05905"
                           zFract="0.12227448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.23578"
                           xFract="0.49380093"
                           y3="2.22852"
                           yFract="0.50375686"
                           z3="12.66047"
                           zFract="0.75182845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92174"
                           xFract="0.93026794"
                           y3="3.17004"
                           yFract="0.71658768"
                           z3="14.78036"
                           zFract="0.87771585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.59071"
                           xFract="0.57495357"
                           y3="2.33177"
                           yFract="0.52709659"
                           z3="8.38528"
                           zFract="0.49795087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.5308"
                           xFract="0.70678414"
                           y3="3.60192"
                           yFract="0.81421378"
                           z3="10.46813"
                           zFract="0.62163869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14696"
                           xFract="0.8888086"
                           y3="4.14518"
                           yFract="0.93701775"
                           z3="4.17904"
                           zFract="0.24816781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30171"
                           xFract="0.3553377"
                           y3="0.88926"
                           yFract="0.20101737"
                           z3="6.34556"
                           zFract="0.37682428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38735"
                           xFract="0.0977801"
                           y3="0.19421"
                           yFract="0.04390123"
                           z3="0.1661"
                           zFract="0.00986367"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47251"
                           xFract="0.06697534"
                           y3="1.41098"
                           yFract="0.3189517"
                           z3="2.08206"
                           zFract="0.1236409"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43125"
                           xFract="0.97400168"
                           y3="4.40653"
                           yFract="0.99609594"
                           z3="12.65871"
                           zFract="0.75172393"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46325"
                           xFract="0.39520898"
                           y3="0.96223"
                           yFract="0.21751226"
                           z3="14.80823"
                           zFract="0.87937088"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32172"
                           xFract="0.0672052"
                           y3="0.03737"
                           yFract="0.00844755"
                           z3="8.46968"
                           zFract="0.50296287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28611"
                           xFract="0.21122538"
                           y3="1.37328"
                           yFract="0.31042979"
                           z3="10.4740"
                           zFract="0.62198727"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.41827"
                           xFract="0.87726745"
                           y3="1.8411"
                           yFract="0.41618112"
                           z3="4.24655"
                           zFract="0.25217682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10138"
                           xFract="0.32089242"
                           y3="3.01472"
                           yFract="0.68147695"
                           z3="6.28525"
                           zFract="0.37324284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.92826"
                           xFract="0.10100377"
                           y3="2.50143"
                           yFract="0.56544765"
                           z3="16.80475"
                           zFract="0.99793208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58219"
                           xFract="0.09386313"
                           y3="3.57089"
                           yFract="0.80719877"
                           z3="2.11919"
                           zFract="0.12584583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66068"
                           xFract="0.96766668"
                           y3="2.22105"
                           yFract="0.50206881"
                           z3="12.72482"
                           zFract="0.75564981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.22905"
                           xFract="0.38666289"
                           y3="3.02431"
                           yFract="0.68364485"
                           z3="14.71791"
                           zFract="0.87400732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09243"
                           xFract="0.01286112"
                           y3="2.00593"
                           yFract="0.45343992"
                           z3="8.45891"
                           zFract="0.50232331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17731"
                           xFract="0.17012243"
                           y3="3.54433"
                           yFract="0.80119497"
                           z3="10.5940"
                           zFract="0.62911334"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46095"
                           xFract="0.3813267"
                           y3="4.17221"
                           yFract="0.94312731"
                           z3="4.1137"
                           zFract="0.24428767"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70767"
                           xFract="0.81524089"
                           y3="0.79106"
                           yFract="0.17881981"
                           z3="6.32003"
                           zFract="0.37530821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93295"
                           xFract="0.61181136"
                           y3="0.33305"
                           yFract="0.07528655"
                           z3="0.01969"
                           zFract="0.00116927"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13664"
                           xFract="0.56927591"
                           y3="1.33596"
                           yFract="0.30199402"
                           z3="2.16815"
                           zFract="0.12875327"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.16149"
                           xFract="0.45679004"
                           y3="4.3212"
                           yFract="0.97680654"
                           z3="12.54288"
                           zFract="0.74484549"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.98881"
                           xFract="0.89799197"
                           y3="1.03626"
                           yFract="0.23424729"
                           z3="14.73978"
                           zFract="0.87530605"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14793"
                           xFract="0.5152534"
                           y3="4.30253"
                           yFract="0.97258626"
                           z3="8.30843"
                           zFract="0.49338722"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72292"
                           xFract="0.68053042"
                           y3="1.30483"
                           yFract="0.29495722"
                           z3="10.43573"
                           zFract="0.61971465"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69381"
                           xFract="0.35328953"
                           y3="1.92405"
                           yFract="0.43493135"
                           z3="4.15326"
                           zFract="0.2466369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54057"
                           xFract="0.85610376"
                           y3="3.17407"
                           yFract="0.71749858"
                           z3="6.28895"
                           zFract="0.37346256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.65827"
                           xFract="0.59512822"
                           y3="2.39325"
                           yFract="0.54099415"
                           z3="0.01606"
                           zFract="0.00095371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86018"
                           xFract="0.58287637"
                           y3="3.66718"
                           yFract="0.82896565"
                           z3="2.06969"
                           zFract="0.12290632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.23856"
                           xFract="0.49428751"
                           y3="2.22801"
                           yFract="0.50364158"
                           z3="12.64753"
                           zFract="0.75106002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91561"
                           xFract="0.92851747"
                           y3="3.16517"
                           yFract="0.71548682"
                           z3="14.78366"
                           zFract="0.87791181"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.57966"
                           xFract="0.57153014"
                           y3="2.32062"
                           yFract="0.52457613"
                           z3="8.38168"
                           zFract="0.49773709"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.51781"
                           xFract="0.70315725"
                           y3="3.59233"
                           yFract="0.81204596"
                           z3="10.46963"
                           zFract="0.62172776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s22;s2s7s8s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14831"
                           xFract="0.88905705"
                           y3="4.14504"
                           yFract="0.93698611"
                           z3="4.17647"
                           zFract="0.2480152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30992"
                           xFract="0.3563312"
                           y3="0.88383"
                           yFract="0.19978992"
                           z3="6.33957"
                           zFract="0.37646857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.39545"
                           xFract="0.09956246"
                           y3="0.19595"
                           yFract="0.04429455"
                           z3="0.16194"
                           zFract="0.00961663"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47706"
                           xFract="0.06710071"
                           y3="1.41997"
                           yFract="0.32098389"
                           z3="2.08991"
                           zFract="0.12410707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43897"
                           xFract="0.9758125"
                           y3="4.40918"
                           yFract="0.99669498"
                           z3="12.65937"
                           zFract="0.75176313"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45937"
                           xFract="0.39372606"
                           y3="0.95583"
                           yFract="0.21606554"
                           z3="14.81461"
                           zFract="0.87974975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31914"
                           xFract="0.06722456"
                           y3="0.04201"
                           yFract="0.00949642"
                           z3="8.46788"
                           zFract="0.50285598"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28397"
                           xFract="0.21086409"
                           y3="1.37379"
                           yFract="0.31054507"
                           z3="10.47486"
                           zFract="0.62203834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.41145"
                           xFract="0.87563734"
                           y3="1.83849"
                           yFract="0.41559113"
                           z3="4.24367"
                           zFract="0.2520058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.09326"
                           xFract="0.32397057"
                           y3="3.02789"
                           yFract="0.68445403"
                           z3="6.27419"
                           zFract="0.37258605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.91712"
                           xFract="0.10495682"
                           y3="2.51711"
                           yFract="0.56899211"
                           z3="16.80784"
                           zFract="0.99811558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57716"
                           xFract="0.09577915"
                           y3="3.57913"
                           yFract="0.80906142"
                           z3="2.12366"
                           zFract="0.12611127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66663"
                           xFract="0.96871393"
                           y3="2.22001"
                           yFract="0.50183372"
                           z3="12.70907"
                           zFract="0.75471451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.22189"
                           xFract="0.384947"
                           y3="3.02153"
                           yFract="0.68301643"
                           z3="14.7258"
                           zFract="0.87447586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09881"
                           xFract="0.01040164"
                           y3="1.99522"
                           yFract="0.45101892"
                           z3="8.45992"
                           zFract="0.50238329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17723"
                           xFract="0.17030085"
                           y3="3.54577"
                           yFract="0.80152049"
                           z3="10.59387"
                           zFract="0.62910562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47876"
                           xFract="0.37756661"
                           y3="4.16979"
                           yFract="0.94258026"
                           z3="4.12062"
                           zFract="0.24469861"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70498"
                           xFract="0.81478323"
                           y3="0.79167"
                           yFract="0.1789577"
                           z3="6.33609"
                           zFract="0.37626192"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9500"
                           xFract="0.61588947"
                           y3="0.3396"
                           yFract="0.07676718"
                           z3="0.00605"
                           zFract="0.00035927"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13182"
                           xFract="0.56834476"
                           y3="1.33607"
                           yFract="0.30201888"
                           z3="2.17745"
                           zFract="0.12930554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.15211"
                           xFract="0.45861388"
                           y3="4.32109"
                           yFract="0.97678167"
                           z3="12.5454"
                           zFract="0.74499514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.99386"
                           xFract="0.89683875"
                           y3="1.01731"
                           yFract="0.22996365"
                           z3="14.74498"
                           zFract="0.87561484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14592"
                           xFract="0.51378052"
                           y3="4.29298"
                           yFract="0.97042748"
                           z3="8.29362"
                           zFract="0.49250774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72212"
                           xFract="0.68056708"
                           y3="1.30654"
                           yFract="0.29534376"
                           z3="10.43888"
                           zFract="0.61990171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68842"
                           xFract="0.35202978"
                           y3="1.92224"
                           yFract="0.4345222"
                           z3="4.15316"
                           zFract="0.24663096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54132"
                           xFract="0.85689822"
                           y3="3.1798"
                           yFract="0.71879385"
                           z3="6.28925"
                           zFract="0.37348037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.6659"
                           xFract="0.59842353"
                           y3="2.40919"
                           yFract="0.54459738"
                           z3="0.01387"
                           zFract="0.00082366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86225"
                           xFract="0.58332117"
                           y3="3.66753"
                           yFract="0.82904476"
                           z3="2.08054"
                           zFract="0.12355064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24095"
                           xFract="0.49464576"
                           y3="2.22704"
                           yFract="0.50342231"
                           z3="12.63429"
                           zFract="0.75027378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90788"
                           xFract="0.92655776"
                           y3="3.16122"
                           yFract="0.71459392"
                           z3="14.78729"
                           zFract="0.87812738"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.56811"
                           xFract="0.56792745"
                           y3="2.30875"
                           yFract="0.52189292"
                           z3="8.37809"
                           zFract="0.4975239"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.5041"
                           xFract="0.69942218"
                           y3="3.58303"
                           yFract="0.80994369"
                           z3="10.47138"
                           zFract="0.62183169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s3;s4s9s19;s5s14s16;s6s13;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s19s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s22;s2s7s8s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14919"
                           xFract="0.88918751"
                           y3="4.14467"
                           yFract="0.93690247"
                           z3="4.17353"
                           zFract="0.24784061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31741"
                           xFract="0.35720523"
                           y3="0.87859"
                           yFract="0.19860542"
                           z3="6.33326"
                           zFract="0.37609386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.40284"
                           xFract="0.10129624"
                           y3="0.19849"
                           yFract="0.04486872"
                           z3="0.15635"
                           zFract="0.00928468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48109"
                           xFract="0.06725554"
                           y3="1.42832"
                           yFract="0.3228714"
                           z3="2.09773"
                           zFract="0.12457145"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.44662"
                           xFract="0.97767969"
                           y3="4.41245"
                           yFract="0.99743416"
                           z3="12.65996"
                           zFract="0.75179816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45597"
                           xFract="0.39228171"
                           y3="0.94894"
                           yFract="0.21450806"
                           z3="14.82051"
                           zFract="0.88010011"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31603"
                           xFract="0.0670554"
                           y3="0.0459"
                           yFract="0.01037576"
                           z3="8.46566"
                           zFract="0.50272415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.28103"
                           xFract="0.21039139"
                           y3="1.3747"
                           yFract="0.31075078"
                           z3="10.47636"
                           zFract="0.62212742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40376"
                           xFract="0.87397819"
                           y3="1.83713"
                           yFract="0.4152837"
                           z3="4.24057"
                           zFract="0.25182171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08499"
                           xFract="0.32698201"
                           y3="3.04021"
                           yFract="0.68723897"
                           z3="6.26315"
                           zFract="0.37193045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.9056"
                           xFract="0.10893679"
                           y3="2.53237"
                           yFract="0.57244164"
                           z3="16.81113"
                           zFract="0.99831095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57344"
                           xFract="0.09735056"
                           y3="3.58659"
                           yFract="0.81074775"
                           z3="2.12857"
                           zFract="0.12640285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.67327"
                           xFract="0.96982845"
                           y3="2.21837"
                           yFract="0.501463"
                           z3="12.6924"
                           zFract="0.75372458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.21562"
                           xFract="0.38358506"
                           y3="3.02034"
                           yFract="0.68274742"
                           z3="14.73354"
                           zFract="0.87493549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10481"
                           xFract="0.0081714"
                           y3="1.98588"
                           yFract="0.44890761"
                           z3="8.46071"
                           zFract="0.5024302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17669"
                           xFract="0.17051167"
                           y3="3.5467"
                           yFract="0.80173071"
                           z3="10.59273"
                           zFract="0.62903792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49601"
                           xFract="0.37393423"
                           y3="4.16753"
                           yFract="0.94206939"
                           z3="4.12855"
                           zFract="0.24516952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70344"
                           xFract="0.81456313"
                           y3="0.79239"
                           yFract="0.17912045"
                           z3="6.35184"
                           zFract="0.37719721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96688"
                           xFract="0.61984952"
                           y3="0.3454"
                           yFract="0.07807827"
                           z3="16.83176"
                           zFract="0.99953604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12665"
                           xFract="0.56743212"
                           y3="1.33695"
                           yFract="0.3022178"
                           z3="2.18646"
                           zFract="0.12984059"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.1420"
                           xFract="0.460688"
                           y3="4.32193"
                           yFract="0.97697156"
                           z3="12.54889"
                           zFract="0.74520239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.99921"
                           xFract="0.89557021"
                           y3="0.99682"
                           yFract="0.22533189"
                           z3="14.75036"
                           zFract="0.87593433"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14408"
                           xFract="0.51236579"
                           y3="4.28365"
                           yFract="0.96831843"
                           z3="8.28026"
                           zFract="0.49171437"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72161"
                           xFract="0.68065939"
                           y3="1.30824"
                           yFract="0.29572804"
                           z3="10.44253"
                           zFract="0.62011846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68446"
                           xFract="0.35112231"
                           y3="1.92107"
                           yFract="0.43425772"
                           z3="4.15335"
                           zFract="0.24664224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54214"
                           xFract="0.85759449"
                           y3="3.18454"
                           yFract="0.71986532"
                           z3="6.28997"
                           zFract="0.37352313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.6729"
                           xFract="0.60166219"
                           y3="2.42572"
                           yFract="0.54833399"
                           z3="0.01169"
                           zFract="0.0006942"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86513"
                           xFract="0.58379455"
                           y3="3.66673"
                           yFract="0.82886392"
                           z3="2.09147"
                           zFract="0.12419971"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24298"
                           xFract="0.49488379"
                           y3="2.22563"
                           yFract="0.50310358"
                           z3="12.62095"
                           zFract="0.7494816"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89867"
                           xFract="0.92439421"
                           y3="3.15803"
                           yFract="0.71387282"
                           z3="14.7911"
                           zFract="0.87835363"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.55618"
                           xFract="0.56417916"
                           y3="2.29625"
                           yFract="0.51906729"
                           z3="8.37451"
                           zFract="0.49731131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.48982"
                           xFract="0.69561621"
                           y3="3.57409"
                           yFract="0.80792281"
                           z3="10.47334"
                           zFract="0.62194808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s6;s4s9;s5s14s16;s6s13s19;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14947"
                           xFract="0.88917677"
                           y3="4.14409"
                           yFract="0.93677136"
                           z3="4.17029"
                           zFract="0.2476482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3241"
                           xFract="0.35795429"
                           y3="0.87363"
                           yFract="0.19748421"
                           z3="6.32664"
                           zFract="0.37570074"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.40956"
                           xFract="0.10299833"
                           y3="0.20191"
                           yFract="0.04564181"
                           z3="0.14948"
                           zFract="0.00887671"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48461"
                           xFract="0.0674277"
                           y3="1.43594"
                           yFract="0.3245939"
                           z3="2.10537"
                           zFract="0.12502514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.45422"
                           xFract="0.97959813"
                           y3="4.41626"
                           yFract="0.99829541"
                           z3="12.66045"
                           zFract="0.75182726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45308"
                           xFract="0.390892"
                           y3="0.94165"
                           yFract="0.21286015"
                           z3="14.82588"
                           zFract="0.880419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31238"
                           xFract="0.06668106"
                           y3="0.04891"
                           yFract="0.01105617"
                           z3="8.46306"
                           zFract="0.50256975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.27726"
                           xFract="0.20979012"
                           y3="1.37591"
                           yFract="0.3110243"
                           z3="10.47845"
                           zFract="0.62225153"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.39525"
                           xFract="0.87228963"
                           y3="1.83693"
                           yFract="0.41523848"
                           z3="4.23739"
                           zFract="0.25163287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07661"
                           xFract="0.32989631"
                           y3="3.05148"
                           yFract="0.68978655"
                           z3="6.25216"
                           zFract="0.37127782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.89375"
                           xFract="0.11292486"
                           y3="2.54713"
                           yFract="0.57577813"
                           z3="16.81464"
                           zFract="0.99851939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57108"
                           xFract="0.09856757"
                           y3="3.59327"
                           yFract="0.81225777"
                           z3="2.1338"
                           zFract="0.12671343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.68054"
                           xFract="0.97099622"
                           y3="2.21611"
                           yFract="0.50095213"
                           z3="12.6751"
                           zFract="0.75269724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.21026"
                           xFract="0.38256854"
                           y3="3.02063"
                           yFract="0.68281298"
                           z3="14.74097"
                           zFract="0.87537671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11047"
                           xFract="0.00617273"
                           y3="1.9780"
                           yFract="0.44712634"
                           z3="8.46131"
                           zFract="0.50246583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17577"
                           xFract="0.1707449"
                           y3="3.54717"
                           yFract="0.80183696"
                           z3="10.5906"
                           zFract="0.62891144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51256"
                           xFract="0.3704581"
                           y3="4.16544"
                           yFract="0.94159694"
                           z3="4.13741"
                           zFract="0.24569566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70316"
                           xFract="0.81462021"
                           y3="0.79338"
                           yFract="0.17934424"
                           z3="6.36702"
                           zFract="0.37809866"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98346"
                           xFract="0.62366947"
                           y3="0.35048"
                           yFract="0.07922661"
                           z3="16.81796"
                           zFract="0.99871654"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12119"
                           xFract="0.56654973"
                           y3="1.3386"
                           yFract="0.30259079"
                           z3="2.19502"
                           zFract="0.13034891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.13121"
                           xFract="0.46299584"
                           y3="4.32366"
                           yFract="0.97736263"
                           z3="12.55332"
                           zFract="0.74546546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.0048"
                           xFract="0.89421189"
                           y3="0.97512"
                           yFract="0.2204266"
                           z3="14.75571"
                           zFract="0.87625203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14233"
                           xFract="0.51099581"
                           y3="4.27456"
                           yFract="0.96626364"
                           z3="8.26854"
                           zFract="0.49101839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72137"
                           xFract="0.68079889"
                           y3="1.30989"
                           yFract="0.29610103"
                           z3="10.44662"
                           zFract="0.62036134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68188"
                           xFract="0.35056073"
                           y3="1.92057"
                           yFract="0.43414469"
                           z3="4.15387"
                           zFract="0.24667312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54304"
                           xFract="0.85819113"
                           y3="3.18826"
                           yFract="0.72070623"
                           z3="6.2911"
                           zFract="0.37359023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67932"
                           xFract="0.60483703"
                           y3="2.44269"
                           yFract="0.55217006"
                           z3="0.0096"
                           zFract="0.00057009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86875"
                           xFract="0.58429525"
                           y3="3.66489"
                           yFract="0.82844799"
                           z3="2.10236"
                           zFract="0.1248464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24469"
                           xFract="0.49501058"
                           y3="2.22379"
                           yFract="0.50268765"
                           z3="12.60769"
                           zFract="0.74869417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.88812"
                           xFract="0.9220339"
                           y3="3.15542"
                           yFract="0.71328283"
                           z3="14.79495"
                           zFract="0.87858226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.54396"
                           xFract="0.5603142"
                           y3="2.28322"
                           yFract="0.51612186"
                           z3="8.37096"
                           zFract="0.49710049"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.4751"
                           xFract="0.69177836"
                           y3="3.56563"
                           yFract="0.80601042"
                           z3="10.47543"
                           zFract="0.62207219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s6;s4s9;s5s14s16;s6s13s19;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14906"
                           xFract="0.88901061"
                           y3="4.14333"
                           yFract="0.93659956"
                           z3="4.16684"
                           zFract="0.24744333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32991"
                           xFract="0.3585729"
                           y3="0.86904"
                           yFract="0.19644665"
                           z3="6.31976"
                           zFract="0.37529218"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41565"
                           xFract="0.10468446"
                           y3="0.20628"
                           yFract="0.04662965"
                           z3="0.14153"
                           zFract="0.00840461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48762"
                           xFract="0.06761154"
                           y3="1.44278"
                           yFract="0.32614008"
                           z3="2.11271"
                           zFract="0.12546102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46176"
                           xFract="0.98155795"
                           y3="4.42054"
                           yFract="0.99926291"
                           z3="12.66083"
                           zFract="0.75184983"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45073"
                           xFract="0.38957183"
                           y3="0.93404"
                           yFract="0.21113991"
                           z3="14.83063"
                           zFract="0.88070108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30821"
                           xFract="0.0660953"
                           y3="0.05095"
                           yFract="0.01151731"
                           z3="8.46013"
                           zFract="0.50239576"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.27264"
                           xFract="0.20904731"
                           y3="1.37734"
                           yFract="0.31134755"
                           z3="10.48109"
                           zFract="0.6224083"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38596"
                           xFract="0.8705693"
                           y3="1.8378"
                           yFract="0.41543515"
                           z3="4.23429"
                           zFract="0.25144878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06815"
                           xFract="0.33268726"
                           y3="3.06152"
                           yFract="0.69205609"
                           z3="6.24127"
                           zFract="0.37063113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.88162"
                           xFract="0.11690218"
                           y3="2.56131"
                           yFract="0.57898352"
                           z3="16.81841"
                           zFract="0.99874326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57013"
                           xFract="0.09941927"
                           y3="3.59916"
                           yFract="0.8135892"
                           z3="2.13921"
                           zFract="0.12703469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.68842"
                           xFract="0.97221673"
                           y3="2.21326"
                           yFract="0.50030789"
                           z3="12.65746"
                           zFract="0.7516497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20581"
                           xFract="0.38188161"
                           y3="3.02226"
                           yFract="0.68318144"
                           z3="14.74794"
                           zFract="0.87579062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11581"
                           xFract="0.00441529"
                           y3="1.9717"
                           yFract="0.44570223"
                           z3="8.46176"
                           zFract="0.50249255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17452"
                           xFract="0.17099752"
                           y3="3.54724"
                           yFract="0.80185278"
                           z3="10.58748"
                           zFract="0.62872616"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52827"
                           xFract="0.36717015"
                           y3="4.16356"
                           yFract="0.94117196"
                           z3="4.1471"
                           zFract="0.24627109"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70425"
                           xFract="0.81498505"
                           y3="0.79472"
                           yFract="0.17964715"
                           z3="6.3814"
                           zFract="0.3789526"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99964"
                           xFract="0.62733765"
                           y3="0.35491"
                           yFract="0.08022801"
                           z3="16.8045"
                           zFract="0.99791723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.11549"
                           xFract="0.56570174"
                           y3="1.34097"
                           yFract="0.30312652"
                           z3="2.20298"
                           zFract="0.13082161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.11981"
                           xFract="0.46552029"
                           y3="4.32625"
                           yFract="0.9779481"
                           z3="12.55864"
                           zFract="0.74578138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.01063"
                           xFract="0.89279996"
                           y3="0.95253"
                           yFract="0.21532014"
                           z3="14.76082"
                           zFract="0.87655549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1406"
                           xFract="0.50965686"
                           y3="4.26571"
                           yFract="0.9642631"
                           z3="8.25866"
                           zFract="0.49043168"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72136"
                           xFract="0.68097439"
                           y3="1.31146"
                           yFract="0.29645593"
                           z3="10.45108"
                           zFract="0.62062619"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68063"
                           xFract="0.3503375"
                           y3="1.92076"
                           yFract="0.43418764"
                           z3="4.15476"
                           zFract="0.24672597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54405"
                           xFract="0.85869063"
                           y3="3.19093"
                           yFract="0.72130978"
                           z3="6.29266"
                           zFract="0.37368287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68516"
                           xFract="0.60792772"
                           y3="2.45992"
                           yFract="0.5560649"
                           z3="0.0077"
                           zFract="0.00045726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87303"
                           xFract="0.58482004"
                           y3="3.66212"
                           yFract="0.82782184"
                           z3="2.1131"
                           zFract="0.12548418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24612"
                           xFract="0.49503735"
                           y3="2.22155"
                           yFract="0.5021813"
                           z3="12.5947"
                           zFract="0.74792277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8764"
                           xFract="0.91948975"
                           y3="3.15321"
                           yFract="0.71278325"
                           z3="14.79869"
                           zFract="0.87880435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.53154"
                           xFract="0.55636035"
                           y3="2.26975"
                           yFract="0.51307696"
                           z3="8.36747"
                           zFract="0.49689324"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.46009"
                           xFract="0.68794477"
                           y3="3.55771"
                           yFract="0.8042201"
                           z3="10.4776"
                           zFract="0.62220105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8s10;s8s15;s1s10s12;s2s9;s6;s4s9;s5s14s16;s6s13s19;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s8s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14788"
                           xFract="0.88867901"
                           y3="4.14244"
                           yFract="0.93639838"
                           z3="4.16326"
                           zFract="0.24723074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33478"
                           xFract="0.35905609"
                           y3="0.86488"
                           yFract="0.19550628"
                           z3="6.31267"
                           zFract="0.37487115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42116"
                           xFract="0.10637119"
                           y3="0.21166"
                           yFract="0.0478458"
                           z3="0.13267"
                           zFract="0.00787847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49015"
                           xFract="0.0677944"
                           y3="1.44878"
                           yFract="0.32749638"
                           z3="2.11963"
                           zFract="0.12587196"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.02337"
                           xFract="0.98355497"
                           y3="0.00138"
                           yFract="0.00031306"
                           z3="12.66106"
                           zFract="0.75186349"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44894"
                           xFract="0.38833643"
                           y3="0.92621"
                           yFract="0.20936994"
                           z3="14.8347"
                           zFract="0.88094277"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30352"
                           xFract="0.06529018"
                           y3="0.05195"
                           yFract="0.01174336"
                           z3="8.45692"
                           zFract="0.50220514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.26716"
                           xFract="0.20814745"
                           y3="1.37887"
                           yFract="0.3116934"
                           z3="10.48422"
                           zFract="0.62259417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37599"
                           xFract="0.86882889"
                           y3="1.83967"
                           yFract="0.41585786"
                           z3="4.23138"
                           zFract="0.25127597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05964"
                           xFract="0.33533314"
                           y3="3.07019"
                           yFract="0.69401595"
                           z3="6.23052"
                           zFract="0.36999276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.86928"
                           xFract="0.12084489"
                           y3="2.57482"
                           yFract="0.58203746"
                           z3="16.82247"
                           zFract="0.99898436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57059"
                           xFract="0.09990904"
                           y3="3.60429"
                           yFract="0.81474884"
                           z3="2.14467"
                           zFract="0.12735893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.69687"
                           xFract="0.9734844"
                           y3="2.20984"
                           yFract="0.4995348"
                           z3="12.63973"
                           zFract="0.75059683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20223"
                           xFract="0.38149838"
                           y3="3.02507"
                           yFract="0.68381664"
                           z3="14.75432"
                           zFract="0.87616949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.12088"
                           xFract="0.0028938"
                           y3="1.96702"
                           yFract="0.44464431"
                           z3="8.4621"
                           zFract="0.50251274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17302"
                           xFract="0.17126291"
                           y3="3.54699"
                           yFract="0.80179627"
                           z3="10.58341"
                           zFract="0.62848447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54303"
                           xFract="0.36409304"
                           y3="4.1619"
                           yFract="0.94079671"
                           z3="4.15749"
                           zFract="0.24688809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70679"
                           xFract="0.81568574"
                           y3="0.79652"
                           yFract="0.18005404"
                           z3="6.39475"
                           zFract="0.37974538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01528"
                           xFract="0.63083342"
                           y3="0.35875"
                           yFract="0.08109605"
                           z3="16.79167"
                           zFract="0.99715534"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1096"
                           xFract="0.56489567"
                           y3="1.34404"
                           yFract="0.30382049"
                           z3="2.21021"
                           zFract="0.13125095"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.10787"
                           xFract="0.46824088"
                           y3="4.32964"
                           yFract="0.97871441"
                           z3="12.56479"
                           zFract="0.7461466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.01667"
                           xFract="0.89136359"
                           y3="0.92936"
                           yFract="0.21008257"
                           z3="14.76549"
                           zFract="0.87683281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13885"
                           xFract="0.50834"
                           y3="4.25709"
                           yFract="0.96231455"
                           z3="8.25076"
                           zFract="0.48996255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72154"
                           xFract="0.68117577"
                           y3="1.31293"
                           yFract="0.29678822"
                           z3="10.45585"
                           zFract="0.62090945"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68064"
                           xFract="0.35043779"
                           y3="1.92163"
                           yFract="0.43438431"
                           z3="4.15602"
                           zFract="0.2468008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54518"
                           xFract="0.85909381"
                           y3="3.19254"
                           yFract="0.72167372"
                           z3="6.29462"
                           zFract="0.37379927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69049"
                           xFract="0.610931"
                           y3="2.47726"
                           yFract="0.5599846"
                           z3="0.00606"
                           zFract="0.00035987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87787"
                           xFract="0.58536179"
                           y3="3.65853"
                           yFract="0.82701032"
                           z3="2.12358"
                           zFract="0.12610652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24732"
                           xFract="0.49497727"
                           y3="2.21894"
                           yFract="0.50159131"
                           z3="12.58213"
                           zFract="0.74717631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8637"
                           xFract="0.91678201"
                           y3="3.15125"
                           yFract="0.71234019"
                           z3="14.80219"
                           zFract="0.8790122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.51904"
                           xFract="0.55235128"
                           y3="2.25593"
                           yFract="0.50995295"
                           z3="8.36405"
                           zFract="0.49669015"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.44493"
                           xFract="0.68415416"
                           y3="3.55043"
                           yFract="0.80257446"
                           z3="10.47979"
                           zFract="0.6223311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8;s8s15;s10s12;s2s9;s6;s4s9;s14s16;s5s6s13s19;s10s15;s8s13;s1s2s4s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14585"
                           xFract="0.88817084"
                           y3="4.14146"
                           yFract="0.93617685"
                           z3="4.15966"
                           zFract="0.24701695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33868"
                           xFract="0.35940703"
                           y3="0.86123"
                           yFract="0.1946812"
                           z3="6.30543"
                           zFract="0.37444121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42616"
                           xFract="0.10807677"
                           y3="0.21809"
                           yFract="0.0492993"
                           z3="0.12309"
                           zFract="0.00730957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49222"
                           xFract="0.06796786"
                           y3="1.4539"
                           yFract="0.32865376"
                           z3="2.12604"
                           zFract="0.12625261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.03087"
                           xFract="0.98558042"
                           y3="0.00631"
                           yFract="0.00142748"
                           z3="12.66111"
                           zFract="0.75186646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44772"
                           xFract="0.38720017"
                           y3="0.91827"
                           yFract="0.20757511"
                           z3="14.83803"
                           zFract="0.88114052"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29833"
                           xFract="0.06426173"
                           y3="0.05184"
                           yFract="0.01171849"
                           z3="8.45348"
                           zFract="0.50200086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.26082"
                           xFract="0.20708036"
                           y3="1.38041"
                           yFract="0.31204152"
                           z3="10.48776"
                           zFract="0.62280439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.36541"
                           xFract="0.86707077"
                           y3="1.84244"
                           yFract="0.41648401"
                           z3="4.2288"
                           zFract="0.25112276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05111"
                           xFract="0.33781228"
                           y3="3.07735"
                           yFract="0.69563447"
                           z3="6.22001"
                           zFract="0.36936863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8568"
                           xFract="0.12473475"
                           y3="2.58762"
                           yFract="0.5849309"
                           z3="16.82684"
                           zFract="0.99924387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57247"
                           xFract="0.10003831"
                           y3="3.60869"
                           yFract="0.81574345"
                           z3="2.15005"
                           zFract="0.12767842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.70586"
                           xFract="0.97480126"
                           y3="2.20592"
                           yFract="0.49864868"
                           z3="12.62215"
                           zFract="0.74955286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19946"
                           xFract="0.38139012"
                           y3="3.02891"
                           yFract="0.68468467"
                           z3="14.75999"
                           zFract="0.8765062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.12573"
                           xFract="0.00160414"
                           y3="1.96401"
                           yFract="0.4439639"
                           z3="8.46238"
                           zFract="0.50252937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17133"
                           xFract="0.17154063"
                           y3="3.54652"
                           yFract="0.80169002"
                           z3="10.57844"
                           zFract="0.62818933"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55672"
                           xFract="0.36125365"
                           y3="4.16049"
                           yFract="0.94047798"
                           z3="4.16843"
                           zFract="0.24753775"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71084"
                           xFract="0.81674193"
                           y3="0.79885"
                           yFract="0.18058073"
                           z3="6.40689"
                           zFract="0.3804663"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03025"
                           xFract="0.63413814"
                           y3="0.36206"
                           yFract="0.08184427"
                           z3="16.77974"
                           zFract="0.99644689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.10358"
                           xFract="0.5641331"
                           y3="1.34772"
                           yFract="0.30465236"
                           z3="2.21659"
                           zFract="0.13162982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.09549"
                           xFract="0.47113237"
                           y3="4.33378"
                           yFract="0.97965026"
                           z3="12.57171"
                           zFract="0.74655753"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.02292"
                           xFract="0.88993894"
                           y3="0.90593"
                           yFract="0.20478622"
                           z3="14.76952"
                           zFract="0.87707213"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13699"
                           xFract="0.50702872"
                           y3="4.24871"
                           yFract="0.96042025"
                           z3="8.24494"
                           zFract="0.48961693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72183"
                           xFract="0.68138174"
                           y3="1.31425"
                           yFract="0.2970866"
                           z3="10.46085"
                           zFract="0.62120637"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68181"
                           xFract="0.35084428"
                           y3="1.9232"
                           yFract="0.4347392"
                           z3="4.15768"
                           zFract="0.24689937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54646"
                           xFract="0.85940317"
                           y3="3.19306"
                           yFract="0.72179127"
                           z3="6.29699"
                           zFract="0.37394001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69533"
                           xFract="0.61383158"
                           y3="2.49454"
                           yFract="0.56389074"
                           z3="0.00476"
                           zFract="0.00028267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88314"
                           xFract="0.58590746"
                           y3="3.65423"
                           yFract="0.82603831"
                           z3="2.1337"
                           zFract="0.12670749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24835"
                           xFract="0.49484436"
                           y3="2.21598"
                           yFract="0.5009222"
                           z3="12.57016"
                           zFract="0.74646549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8502"
                           xFract="0.91392557"
                           y3="3.14936"
                           yFract="0.71191296"
                           z3="14.8053"
                           zFract="0.87919688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.50654"
                           xFract="0.54831283"
                           y3="2.24185"
                           yFract="0.50677017"
                           z3="8.36071"
                           zFract="0.49649181"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.42978"
                           xFract="0.68044348"
                           y3="3.54384"
                           yFract="0.80108478"
                           z3="10.48192"
                           zFract="0.62245759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8;s8s15;s10s12;s2s9;s6;s4s9;s14s16;s5s6s13s19;s10s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14289"
                           xFract="0.88747835"
                           y3="4.14046"
                           yFract="0.9359508"
                           z3="4.15615"
                           zFract="0.24680852"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34159"
                           xFract="0.35962519"
                           y3="0.85812"
                           yFract="0.19397819"
                           z3="6.29809"
                           zFract="0.37400533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4307"
                           xFract="0.10981097"
                           y3="0.22557"
                           yFract="0.05099016"
                           z3="0.11299"
                           zFract="0.00670979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49385"
                           xFract="0.06812347"
                           y3="1.4581"
                           yFract="0.32960316"
                           z3="2.13189"
                           zFract="0.1266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.03839"
                           xFract="0.98762787"
                           y3="0.0114"
                           yFract="0.00257808"
                           z3="12.66098"
                           zFract="0.75185874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4471"
                           xFract="0.38617799"
                           y3="0.9103"
                           yFract="0.20577349"
                           z3="14.84057"
                           zFract="0.88129135"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29262"
                           xFract="0.06300037"
                           y3="0.05057"
                           yFract="0.01143141"
                           z3="8.44986"
                           zFract="0.50178589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.25361"
                           xFract="0.20583165"
                           y3="1.38185"
                           yFract="0.31236703"
                           z3="10.49164"
                           zFract="0.6230348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35433"
                           xFract="0.86530633"
                           y3="1.84602"
                           yFract="0.41729327"
                           z3="4.22663"
                           zFract="0.2509939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04256"
                           xFract="0.34011674"
                           y3="3.08293"
                           yFract="0.69689583"
                           z3="6.2098"
                           zFract="0.36876232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84425"
                           xFract="0.12855016"
                           y3="2.59964"
                           yFract="0.58764802"
                           z3="16.83155"
                           zFract="0.99952357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57573"
                           xFract="0.09981718"
                           y3="3.61238"
                           yFract="0.81657758"
                           z3="2.15523"
                           zFract="0.12798603"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.71534"
                           xFract="0.97616206"
                           y3="2.20154"
                           yFract="0.49765859"
                           z3="12.60492"
                           zFract="0.74852967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19746"
                           xFract="0.38152981"
                           y3="3.03361"
                           yFract="0.6857471"
                           z3="14.76485"
                           zFract="0.8767948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.13039"
                           xFract="0.00054494"
                           y3="1.96271"
                           yFract="0.44367003"
                           z3="8.46266"
                           zFract="0.502546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16949"
                           xFract="0.17183076"
                           y3="3.5459"
                           yFract="0.80154987"
                           z3="10.57261"
                           zFract="0.62784312"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56928"
                           xFract="0.35866713"
                           y3="4.15936"
                           yFract="0.94022254"
                           z3="4.17975"
                           zFract="0.24820998"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71642"
                           xFract="0.81816208"
                           y3="0.80175"
                           yFract="0.18123628"
                           z3="6.41764"
                           zFract="0.38110468"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04443"
                           xFract="0.63723959"
                           y3="0.36494"
                           yFract="0.0824953"
                           z3="16.76898"
                           zFract="0.99580792"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.09749"
                           xFract="0.56341673"
                           y3="1.35193"
                           yFract="0.30560402"
                           z3="2.22202"
                           zFract="0.13195228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.08273"
                           xFract="0.47417398"
                           y3="4.33859"
                           yFract="0.98073756"
                           z3="12.57933"
                           zFract="0.74701004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.02938"
                           xFract="0.88855879"
                           y3="0.88253"
                           yFract="0.19949666"
                           z3="14.77271"
                           zFract="0.87726156"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13499"
                           xFract="0.50571604"
                           y3="4.24056"
                           yFract="0.95857794"
                           z3="8.24127"
                           zFract="0.48939899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7222"
                           xFract="0.68158754"
                           y3="1.31543"
                           yFract="0.29735334"
                           z3="10.46601"
                           zFract="0.62151279"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68404"
                           xFract="0.35153401"
                           y3="1.92544"
                           yFract="0.43524556"
                           z3="4.15972"
                           zFract="0.24702052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54789"
                           xFract="0.85962095"
                           y3="3.19251"
                           yFract="0.72166694"
                           z3="6.29974"
                           zFract="0.37410331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69973"
                           xFract="0.61662341"
                           y3="2.51162"
                           yFract="0.56775168"
                           z3="0.00387"
                           zFract="0.00022982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88874"
                           xFract="0.58645105"
                           y3="3.64934"
                           yFract="0.82493292"
                           z3="2.1434"
                           zFract="0.12728351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.24929"
                           xFract="0.49465991"
                           y3="2.21272"
                           yFract="0.50018528"
                           z3="12.55893"
                           zFract="0.74579861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.83611"
                           xFract="0.91094345"
                           y3="3.14738"
                           yFract="0.71146537"
                           z3="14.80794"
                           zFract="0.87935366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.49412"
                           xFract="0.54427082"
                           y3="2.2276"
                           yFract="0.50354896"
                           z3="8.3575"
                           zFract="0.49630119"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.41475"
                           xFract="0.6768422"
                           y3="3.53801"
                           yFract="0.79976691"
                           z3="10.48393"
                           zFract="0.62257695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;s7s8;s8s15;s10s12;s2s9;s6;s4s9;s14s16;s5s6s13s19;s10s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13898"
                           xFract="0.88660328"
                           y3="4.13949"
                           yFract="0.93573153"
                           z3="4.15283"
                           zFract="0.24661136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34353"
                           xFract="0.35971789"
                           y3="0.85558"
                           yFract="0.19340402"
                           z3="6.29075"
                           zFract="0.37356945"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43486"
                           xFract="0.11159172"
                           y3="0.23412"
                           yFract="0.05292288"
                           z3="0.10254"
                           zFract="0.00608923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49509"
                           xFract="0.06824805"
                           y3="1.46135"
                           yFract="0.33033783"
                           z3="2.13711"
                           zFract="0.12690999"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04596"
                           xFract="0.98969302"
                           y3="0.01656"
                           yFract="0.0037445"
                           z3="12.66062"
                           zFract="0.75183736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44711"
                           xFract="0.38528705"
                           y3="0.9024"
                           yFract="0.2039877"
                           z3="14.84226"
                           zFract="0.88139171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28641"
                           xFract="0.06150663"
                           y3="0.04811"
                           yFract="0.01087532"
                           z3="8.44611"
                           zFract="0.5015632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.24556"
                           xFract="0.2043959"
                           y3="1.38309"
                           yFract="0.31264733"
                           z3="10.49576"
                           zFract="0.62327947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34285"
                           xFract="0.86354722"
                           y3="1.85034"
                           yFract="0.4182698"
                           z3="4.22496"
                           zFract="0.25089472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0340"
                           xFract="0.34223781"
                           y3="3.08687"
                           yFract="0.69778647"
                           z3="6.20002"
                           zFract="0.36818155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8317"
                           xFract="0.13227741"
                           y3="2.61088"
                           yFract="0.59018883"
                           z3="16.8366"
                           zFract="0.99982346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58033"
                           xFract="0.09925913"
                           y3="3.61541"
                           yFract="0.81726251"
                           z3="2.1601"
                           zFract="0.12827522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.72527"
                           xFract="0.97756801"
                           y3="2.19678"
                           yFract="0.49658259"
                           z3="12.5882"
                           zFract="0.74753677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19616"
                           xFract="0.38188452"
                           y3="3.0390"
                           yFract="0.68696551"
                           z3="14.76882"
                           zFract="0.87703056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.97326"
                           xFract="0.99970627"
                           y3="1.96312"
                           yFract="0.44376384"
                           z3="8.46299"
                           zFract="0.5025656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16758"
                           xFract="0.17212894"
                           y3="3.54523"
                           yFract="0.80139842"
                           z3="10.56598"
                           zFract="0.6274494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58065"
                           xFract="0.35634634"
                           y3="4.15852"
                           yFract="0.94003266"
                           z3="4.19128"
                           zFract="0.24889467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72351"
                           xFract="0.81994451"
                           y3="0.80524"
                           yFract="0.1820252"
                           z3="6.42691"
                           zFract="0.38165517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05768"
                           xFract="0.64011604"
                           y3="0.36744"
                           yFract="0.08306043"
                           z3="16.75962"
                           zFract="0.99525208"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.09137"
                           xFract="0.56274648"
                           y3="1.3566"
                           yFract="0.30665968"
                           z3="2.22641"
                           zFract="0.13221297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.06969"
                           xFract="0.47734048"
                           y3="4.34402"
                           yFract="0.98196502"
                           z3="12.58756"
                           zFract="0.74749877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.03606"
                           xFract="0.88725675"
                           y3="0.85944"
                           yFract="0.19427717"
                           z3="14.7749"
                           zFract="0.87739161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1328"
                           xFract="0.50439442"
                           y3="4.23266"
                           yFract="0.95679215"
                           z3="8.23976"
                           zFract="0.48930932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72256"
                           xFract="0.6817733"
                           y3="1.31645"
                           yFract="0.29758391"
                           z3="10.47126"
                           zFract="0.62182456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68722"
                           xFract="0.35248432"
                           y3="1.92834"
                           yFract="0.4359011"
                           z3="4.16215"
                           zFract="0.24716482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54949"
                           xFract="0.85975107"
                           y3="3.19089"
                           yFract="0.72130074"
                           z3="6.30285"
                           zFract="0.374288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70373"
                           xFract="0.61929625"
                           y3="2.52834"
                           yFract="0.57153123"
                           z3="0.00346"
                           zFract="0.00020547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89451"
                           xFract="0.58697254"
                           y3="3.64396"
                           yFract="0.82371678"
                           z3="2.15258"
                           zFract="0.12782866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25021"
                           xFract="0.49443991"
                           y3="2.20918"
                           yFract="0.49938506"
                           z3="12.54858"
                           zFract="0.74518398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.82163"
                           xFract="0.90786012"
                           y3="3.14518"
                           yFract="0.71096806"
                           z3="14.80997"
                           zFract="0.87947421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.48184"
                           xFract="0.54024266"
                           y3="2.21323"
                           yFract="0.50030062"
                           z3="8.35442"
                           zFract="0.49611828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39997"
                           xFract="0.67338254"
                           y3="3.5330"
                           yFract="0.7986344"
                           z3="10.48578"
                           zFract="0.62268681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;;s4;s5;s6s11;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s5s6s13s19;s10;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s20;s1s4s12s17s20s25s27;s6s8s13s14s21;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13408"
                           xFract="0.88554683"
                           y3="4.13863"
                           yFract="0.93553712"
                           z3="4.14981"
                           zFract="0.24643202"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34453"
                           xFract="0.35969326"
                           y3="0.85363"
                           yFract="0.19296322"
                           z3="6.28348"
                           zFract="0.37313773"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43871"
                           xFract="0.11342932"
                           y3="0.24371"
                           yFract="0.0550907"
                           z3="0.09191"
                           zFract="0.00545798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49597"
                           xFract="0.06833686"
                           y3="1.46366"
                           yFract="0.33086"
                           z3="2.14168"
                           zFract="0.12718137"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05364"
                           xFract="0.99177518"
                           y3="0.02168"
                           yFract="0.00490188"
                           z3="12.66001"
                           zFract="0.75180113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44775"
                           xFract="0.38453639"
                           y3="0.89465"
                           yFract="0.20223581"
                           z3="14.84306"
                           zFract="0.88143922"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27968"
                           xFract="0.05977546"
                           y3="0.04445"
                           yFract="0.01004798"
                           z3="8.44229"
                           zFract="0.50133635"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.23669"
                           xFract="0.20276458"
                           y3="1.38402"
                           yFract="0.31285755"
                           z3="10.50005"
                           zFract="0.62353422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33107"
                           xFract="0.86180284"
                           y3="1.85531"
                           yFract="0.41939327"
                           z3="4.22386"
                           zFract="0.2508294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02542"
                           xFract="0.3441763"
                           y3="3.08916"
                           yFract="0.69830412"
                           z3="6.19079"
                           zFract="0.36763343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81924"
                           xFract="0.13589775"
                           y3="2.62133"
                           yFract="0.59255105"
                           z3="0.00245"
                           zFract="0.00014549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5862"
                           xFract="0.09838351"
                           y3="3.61783"
                           yFract="0.81780955"
                           z3="2.16458"
                           zFract="0.12854126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.73563"
                           xFract="0.97902649"
                           y3="2.19174"
                           yFract="0.4954433"
                           z3="12.57217"
                           zFract="0.74658485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19546"
                           xFract="0.38241547"
                           y3="3.04491"
                           yFract="0.68830146"
                           z3="14.77185"
                           zFract="0.87721049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.96883"
                           xFract="0.99907752"
                           y3="1.96523"
                           yFract="0.44424081"
                           z3="8.46341"
                           zFract="0.50259054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16565"
                           xFract="0.17243443"
                           y3="3.54459"
                           yFract="0.80125375"
                           z3="10.55861"
                           zFract="0.62701175"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59079"
                           xFract="0.35430025"
                           y3="4.15798"
                           yFract="0.93991059"
                           z3="4.20281"
                           zFract="0.24957937"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73209"
                           xFract="0.82208418"
                           y3="0.80931"
                           yFract="0.18294522"
                           z3="6.4346"
                           zFract="0.38211183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06989"
                           xFract="0.64275724"
                           y3="0.36966"
                           yFract="0.08356226"
                           z3="16.75189"
                           zFract="0.99479304"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.08528"
                           xFract="0.56212279"
                           y3="1.36163"
                           yFract="0.30779671"
                           z3="2.2297"
                           zFract="0.13240835"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05645"
                           xFract="0.48060603"
                           y3="4.34998"
                           yFract="0.98331228"
                           z3="12.59634"
                           zFract="0.74802016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.04297"
                           xFract="0.88606529"
                           y3="0.83693"
                           yFract="0.18918879"
                           z3="14.7759"
                           zFract="0.87745099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.13042"
                           xFract="0.50306498"
                           y3="4.22502"
                           yFract="0.95506513"
                           z3="8.24038"
                           zFract="0.48934614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72286"
                           xFract="0.68192697"
                           y3="1.31729"
                           yFract="0.2977738"
                           z3="10.47653"
                           zFract="0.62213751"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69123"
                           xFract="0.35366718"
                           y3="1.93186"
                           yFract="0.4366968"
                           z3="4.16494"
                           zFract="0.2473305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55128"
                           xFract="0.85979745"
                           y3="3.1882"
                           yFract="0.72069267"
                           z3="6.30629"
                           zFract="0.37449228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70737"
                           xFract="0.62184436"
                           y3="2.54458"
                           yFract="0.57520228"
                           z3="0.00359"
                           zFract="0.00021319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90032"
                           xFract="0.5874589"
                           y3="3.6382"
                           yFract="0.82241473"
                           z3="2.16117"
                           zFract="0.12833877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25117"
                           xFract="0.49420287"
                           y3="2.20542"
                           yFract="0.49853512"
                           z3="12.53923"
                           zFract="0.74462874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.80694"
                           xFract="0.90469273"
                           y3="3.1426"
                           yFract="0.71038485"
                           z3="14.81132"
                           zFract="0.87955437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.46978"
                           xFract="0.53625191"
                           y3="2.19881"
                           yFract="0.49704098"
                           z3="8.3515"
                           zFract="0.49594488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38556"
                           xFract="0.67009139"
                           y3="3.52884"
                           yFract="0.79769403"
                           z3="10.4874"
                           zFract="0.62278302"/>
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                  <bondArray>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;s4;s4s11;s5;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s5s6s13s19;s10;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s6s8s13s14s21s24;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12818"
                           xFract="0.88431609"
                           y3="4.13796"
                           yFract="0.93538567"
                           z3="4.14722"
                           zFract="0.24627822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34464"
                           xFract="0.35956108"
                           y3="0.85227"
                           yFract="0.19265579"
                           z3="6.27637"
                           zFract="0.37271551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44233"
                           xFract="0.11533945"
                           y3="0.25434"
                           yFract="0.05749361"
                           z3="0.08126"
                           zFract="0.00482554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49653"
                           xFract="0.06838095"
                           y3="1.46502"
                           yFract="0.33116743"
                           z3="2.1456"
                           zFract="0.12741416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06146"
                           xFract="0.99386666"
                           y3="0.02664"
                           yFract="0.00602308"
                           z3="12.65914"
                           zFract="0.75174947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44904"
                           xFract="0.38393785"
                           y3="0.88712"
                           yFract="0.20053365"
                           z3="14.84292"
                           zFract="0.88143091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27242"
                           xFract="0.05780152"
                           y3="0.03956"
                           yFract="0.00894259"
                           z3="8.43843"
                           zFract="0.50110713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.22701"
                           xFract="0.20093061"
                           y3="1.38456"
                           yFract="0.31297962"
                           z3="10.5044"
                           zFract="0.62379254"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31909"
                           xFract="0.86008487"
                           y3="1.86086"
                           yFract="0.42064784"
                           z3="4.22336"
                           zFract="0.25079971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.01681"
                           xFract="0.34593304"
                           y3="3.08979"
                           yFract="0.69844653"
                           z3="6.18222"
                           zFract="0.36712451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80693"
                           xFract="0.13939831"
                           y3="2.63098"
                           yFract="0.59473243"
                           z3="0.00824"
                           zFract="0.00048932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59327"
                           xFract="0.09720742"
                           y3="3.61967"
                           yFract="0.81822548"
                           z3="2.16859"
                           zFract="0.12877939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.74638"
                           xFract="0.98053645"
                           y3="2.18648"
                           yFract="0.49425428"
                           z3="12.55694"
                           zFract="0.74568043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19529"
                           xFract="0.38309311"
                           y3="3.0512"
                           yFract="0.68972332"
                           z3="14.77388"
                           zFract="0.87733104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.96444"
                           xFract="0.99864535"
                           y3="1.96901"
                           yFract="0.44509527"
                           z3="8.46398"
                           zFract="0.50262439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16375"
                           xFract="0.17274761"
                           y3="3.54407"
                           yFract="0.8011362"
                           z3="10.55055"
                           zFract="0.62653311"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59969"
                           xFract="0.35253195"
                           y3="4.15775"
                           yFract="0.93985859"
                           z3="4.21415"
                           zFract="0.25025278"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74208"
                           xFract="0.82456205"
                           y3="0.81393"
                           yFract="0.18398957"
                           z3="6.44067"
                           zFract="0.38247229"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08096"
                           xFract="0.6451538"
                           y3="0.37169"
                           yFract="0.08402115"
                           z3="16.74595"
                           zFract="0.9944403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07926"
                           xFract="0.56154105"
                           y3="1.36691"
                           yFract="0.30899025"
                           z3="2.23183"
                           zFract="0.13253483"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04308"
                           xFract="0.4839479"
                           y3="4.35639"
                           yFract="0.98476126"
                           z3="12.60559"
                           zFract="0.74856946"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.05011"
                           xFract="0.88500928"
                           y3="0.81522"
                           yFract="0.18428125"
                           z3="14.77558"
                           zFract="0.87743199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12782"
                           xFract="0.50172752"
                           y3="4.21769"
                           yFract="0.95340818"
                           z3="8.24307"
                           zFract="0.48950588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72303"
                           xFract="0.68203485"
                           y3="1.31795"
                           yFract="0.29792299"
                           z3="10.48174"
                           zFract="0.6224469"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69596"
                           xFract="0.35505655"
                           y3="1.93596"
                           yFract="0.4376236"
                           z3="4.16804"
                           zFract="0.24751459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55326"
                           xFract="0.85976235"
                           y3="3.18446"
                           yFract="0.71984724"
                           z3="6.31004"
                           zFract="0.37471497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7107"
                           xFract="0.6242651"
                           y3="2.56023"
                           yFract="0.57873996"
                           z3="0.00432"
                           zFract="0.00025654"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90602"
                           xFract="0.58788983"
                           y3="3.63214"
                           yFract="0.82104487"
                           z3="2.16913"
                           zFract="0.12881146"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25224"
                           xFract="0.49396702"
                           y3="2.20148"
                           yFract="0.49764448"
                           z3="12.53096"
                           zFract="0.74413764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79225"
                           xFract="0.90147109"
                           y3="3.13954"
                           yFract="0.70969313"
                           z3="14.8119"
                           zFract="0.87958882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.45798"
                           xFract="0.53231094"
                           y3="2.18438"
                           yFract="0.49377907"
                           z3="8.34878"
                           zFract="0.49578336"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37161"
                           xFract="0.66698975"
                           y3="3.52556"
                           yFract="0.79695258"
                           z3="10.48876"
                           zFract="0.62286378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;s3s4;s4s11;s5;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s5s6s13s19;s10;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s6s8s13s14s21s24;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12128"
                           xFract="0.8829201"
                           y3="4.13756"
                           yFract="0.93529525"
                           z3="4.14517"
                           zFract="0.24615648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34392"
                           xFract="0.35932971"
                           y3="0.85147"
                           yFract="0.19247495"
                           z3="6.26952"
                           zFract="0.37230873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44578"
                           xFract="0.11732819"
                           y3="0.26596"
                           yFract="0.06012031"
                           z3="0.07074"
                           zFract="0.00420082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49682"
                           xFract="0.06836939"
                           y3="1.46542"
                           yFract="0.33125785"
                           z3="2.14887"
                           zFract="0.12760834"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06949"
                           xFract="0.99596987"
                           y3="0.03134"
                           yFract="0.00708552"
                           z3="12.65796"
                           zFract="0.7516794"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45102"
                           xFract="0.38350716"
                           y3="0.87988"
                           yFract="0.19889705"
                           z3="14.8418"
                           zFract="0.8813644"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26459"
                           xFract="0.05558036"
                           y3="0.03347"
                           yFract="0.00756595"
                           z3="8.4346"
                           zFract="0.50087969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.21656"
                           xFract="0.19889278"
                           y3="1.38463"
                           yFract="0.31299544"
                           z3="10.50875"
                           zFract="0.62405086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30702"
                           xFract="0.85840805"
                           y3="1.86693"
                           yFract="0.42201996"
                           z3="4.22351"
                           zFract="0.25080862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.00815"
                           xFract="0.34751873"
                           y3="3.08882"
                           yFract="0.69822727"
                           z3="6.17446"
                           zFract="0.36666369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79485"
                           xFract="0.14276681"
                           y3="2.63986"
                           yFract="0.59673976"
                           z3="0.0144"
                           zFract="0.00085513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60145"
                           xFract="0.09575412"
                           y3="3.62098"
                           yFract="0.8185216"
                           z3="2.17207"
                           zFract="0.12898605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.7575"
                           xFract="0.9821064"
                           y3="2.18111"
                           yFract="0.4930404"
                           z3="12.54265"
                           zFract="0.74483184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19556"
                           xFract="0.3838795"
                           y3="3.05769"
                           yFract="0.69119038"
                           z3="14.77491"
                           zFract="0.8773922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.96006"
                           xFract="0.99840049"
                           y3="1.97443"
                           yFract="0.44632046"
                           z3="8.4647"
                           zFract="0.50266714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16194"
                           xFract="0.17306578"
                           y3="3.54375"
                           yFract="0.80106387"
                           z3="10.54188"
                           zFract="0.62601825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60735"
                           xFract="0.35104256"
                           y3="4.15784"
                           yFract="0.93987894"
                           z3="4.22509"
                           zFract="0.25090244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75339"
                           xFract="0.82735596"
                           y3="0.81906"
                           yFract="0.18514921"
                           z3="6.44513"
                           zFract="0.38273714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0908"
                           xFract="0.64730053"
                           y3="0.37364"
                           yFract="0.08446194"
                           z3="16.74195"
                           zFract="0.99420277"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07336"
                           xFract="0.56099864"
                           y3="1.37233"
                           yFract="0.31021544"
                           z3="2.23275"
                           zFract="0.13258947"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02964"
                           xFract="0.48734755"
                           y3="4.36319"
                           yFract="0.9862984"
                           z3="12.61522"
                           zFract="0.74914133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.05747"
                           xFract="0.88411162"
                           y3="0.79453"
                           yFract="0.17960428"
                           z3="14.77383"
                           zFract="0.87732807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1250"
                           xFract="0.50038429"
                           y3="4.21069"
                           yFract="0.95182583"
                           z3="8.24771"
                           zFract="0.48978142"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72297"
                           xFract="0.68207735"
                           y3="1.31843"
                           yFract="0.29803149"
                           z3="10.48681"
                           zFract="0.62274798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70127"
                           xFract="0.35662163"
                           y3="1.94061"
                           yFract="0.43867474"
                           z3="4.1714"
                           zFract="0.24771412"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55546"
                           xFract="0.85965503"
                           y3="3.1797"
                           yFract="0.71877124"
                           z3="6.31407"
                           zFract="0.37495428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71379"
                           xFract="0.62656087"
                           y3="2.57519"
                           yFract="0.58212167"
                           z3="0.00571"
                           zFract="0.00033908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91146"
                           xFract="0.58824612"
                           y3="3.62587"
                           yFract="0.81962754"
                           z3="2.17638"
                           zFract="0.129242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25351"
                           xFract="0.49375337"
                           y3="2.19739"
                           yFract="0.49671994"
                           z3="12.52386"
                           zFract="0.74371601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.77774"
                           xFract="0.89821348"
                           y3="3.13585"
                           yFract="0.70885901"
                           z3="14.81162"
                           zFract="0.87957219"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44649"
                           xFract="0.5284363"
                           y3="2.1700"
                           yFract="0.49052847"
                           z3="8.34627"
                           zFract="0.4956343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35822"
                           xFract="0.66409946"
                           y3="3.52318"
                           yFract="0.79641458"
                           z3="10.4898"
                           zFract="0.62292554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;s3s4;s4s11;s5;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s5s6s13s19;s10;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s6s8s13s14s21s24;s6s13s14s22;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11341"
                           xFract="0.88137378"
                           y3="4.13751"
                           yFract="0.93528394"
                           z3="4.14378"
                           zFract="0.24607394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34246"
                           xFract="0.35901451"
                           y3="0.85121"
                           yFract="0.19241618"
                           z3="6.26303"
                           zFract="0.37192333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44913"
                           xFract="0.11940473"
                           y3="0.27853"
                           yFract="0.06296176"
                           z3="0.06048"
                           zFract="0.00359154"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49689"
                           xFract="0.06829691"
                           y3="1.4649"
                           yFract="0.3311403"
                           z3="2.15153"
                           zFract="0.1277663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.07776"
                           xFract="0.99807825"
                           y3="0.03567"
                           yFract="0.00806432"
                           z3="12.65645"
                           zFract="0.75158973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45368"
                           xFract="0.38324915"
                           y3="0.87299"
                           yFract="0.19733957"
                           z3="14.83967"
                           zFract="0.88123791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25616"
                           xFract="0.05310724"
                           y3="0.02619"
                           yFract="0.0059203"
                           z3="8.43083"
                           zFract="0.50065581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.20539"
                           xFract="0.19665183"
                           y3="1.38415"
                           yFract="0.31288693"
                           z3="10.51299"
                           zFract="0.62430265"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29495"
                           xFract="0.85678323"
                           y3="1.87346"
                           yFract="0.42349606"
                           z3="4.22432"
                           zFract="0.25085672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00057"
                           xFract="0.3489421"
                           y3="3.08631"
                           yFract="0.69765989"
                           z3="6.16767"
                           zFract="0.36626048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78307"
                           xFract="0.14599069"
                           y3="2.64798"
                           yFract="0.59857529"
                           z3="0.02092"
                           zFract="0.00124231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61065"
                           xFract="0.09404577"
                           y3="3.6218"
                           yFract="0.81870696"
                           z3="2.17498"
                           zFract="0.12915886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.76895"
                           xFract="0.98374097"
                           y3="2.17574"
                           yFract="0.49182651"
                           z3="12.52937"
                           zFract="0.74404322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19617"
                           xFract="0.3847381"
                           y3="3.06423"
                           yFract="0.69266875"
                           z3="14.77492"
                           zFract="0.8773928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.95564"
                           xFract="0.998323"
                           y3="1.9814"
                           yFract="0.44789603"
                           z3="8.46561"
                           zFract="0.50272118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16027"
                           xFract="0.17338706"
                           y3="3.5437"
                           yFract="0.80105257"
                           z3="10.53267"
                           zFract="0.62547133"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6138"
                           xFract="0.34982622"
                           y3="4.15825"
                           yFract="0.93997162"
                           z3="4.23545"
                           zFract="0.25151766"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76592"
                           xFract="0.83043619"
                           y3="0.82461"
                           yFract="0.18640379"
                           z3="6.4480"
                           zFract="0.38290757"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09934"
                           xFract="0.64919276"
                           y3="0.37559"
                           yFract="0.08490274"
                           z3="16.73999"
                           zFract="0.99408638"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06762"
                           xFract="0.56049207"
                           y3="1.37779"
                           yFract="0.31144967"
                           z3="2.23242"
                           zFract="0.13256987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01621"
                           xFract="0.49077915"
                           y3="4.37029"
                           yFract="0.98790336"
                           z3="12.62518"
                           zFract="0.74973279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06503"
                           xFract="0.88339326"
                           y3="0.77508"
                           yFract="0.17520761"
                           z3="14.77058"
                           zFract="0.87713507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.1220"
                           xFract="0.49905103"
                           y3="4.20409"
                           yFract="0.9503339"
                           z3="8.25419"
                           zFract="0.49016623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72262"
                           xFract="0.68204274"
                           y3="1.31873"
                           yFract="0.29809931"
                           z3="10.4917"
                           zFract="0.62303837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70706"
                           xFract="0.35833606"
                           y3="1.94575"
                           yFract="0.43983663"
                           z3="4.17495"
                           zFract="0.24792493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55789"
                           xFract="0.85947972"
                           y3="3.17394"
                           yFract="0.7174692"
                           z3="6.31834"
                           zFract="0.37520785"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71668"
                           xFract="0.62872933"
                           y3="2.58937"
                           yFract="0.58532706"
                           z3="0.00779"
                           zFract="0.0004626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91649"
                           xFract="0.58850746"
                           y3="3.61947"
                           yFract="0.81818082"
                           z3="2.18286"
                           zFract="0.1296268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25506"
                           xFract="0.49358549"
                           y3="2.19322"
                           yFract="0.49577731"
                           z3="12.5180"
                           zFract="0.74336802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.76361"
                           xFract="0.89494888"
                           y3="3.13144"
                           yFract="0.70786212"
                           z3="14.81042"
                           zFract="0.87950093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.43533"
                           xFract="0.52463644"
                           y3="2.15571"
                           yFract="0.48729822"
                           z3="8.34399"
                           zFract="0.49549891"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34547"
                           xFract="0.66143505"
                           y3="3.52169"
                           yFract="0.79607776"
                           z3="10.49051"
                           zFract="0.6229677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s7;s1;s2;s3s4;s4s11;s5;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s5s6s13s19;s10;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s6s8s13s14s21s24;s6s13s14;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1046"
                           xFract="0.87969431"
                           y3="4.13791"
                           yFract="0.93537436"
                           z3="4.14316"
                           zFract="0.24603712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34033"
                           xFract="0.35862465"
                           y3="0.85145"
                           yFract="0.19247043"
                           z3="6.25701"
                           zFract="0.37156584"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45244"
                           xFract="0.12157628"
                           y3="0.29201"
                           yFract="0.06600891"
                           z3="0.05061"
                           zFract="0.00300542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49677"
                           xFract="0.06815878"
                           y3="1.46347"
                           yFract="0.33081705"
                           z3="2.1536"
                           zFract="0.12788923"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.02182"
                           xFract="0.00019516"
                           y3="0.03952"
                           yFract="0.00893348"
                           z3="12.6546"
                           zFract="0.75147987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45706"
                           xFract="0.38317618"
                           y3="0.86649"
                           yFract="0.19587025"
                           z3="14.83647"
                           zFract="0.88104788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2471"
                           xFract="0.05038194"
                           y3="0.01777"
                           yFract="0.00401696"
                           z3="8.42715"
                           zFract="0.50043728"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.19353"
                           xFract="0.194208"
                           y3="1.38307"
                           yFract="0.3126428"
                           z3="10.51705"
                           zFract="0.62454375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28299"
                           xFract="0.85522627"
                           y3="1.8804"
                           yFract="0.42506485"
                           z3="4.22579"
                           zFract="0.25094401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00935"
                           xFract="0.3502156"
                           y3="3.08237"
                           yFract="0.69676925"
                           z3="6.16199"
                           zFract="0.36592318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77166"
                           xFract="0.14906188"
                           y3="2.65539"
                           yFract="0.60025032"
                           z3="0.02779"
                           zFract="0.00165028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62077"
                           xFract="0.09210871"
                           y3="3.62219"
                           yFract="0.81879512"
                           z3="2.17728"
                           zFract="0.12929544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.78074"
                           xFract="0.98545226"
                           y3="2.17046"
                           yFract="0.49063297"
                           z3="12.5172"
                           zFract="0.74332051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19702"
                           xFract="0.38563239"
                           y3="3.07067"
                           yFract="0.69412451"
                           z3="14.77392"
                           zFract="0.87733341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.95115"
                           xFract="0.99839908"
                           y3="1.98985"
                           yFract="0.44980615"
                           z3="8.46671"
                           zFract="0.5027865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15882"
                           xFract="0.17370369"
                           y3="3.54399"
                           yFract="0.80111812"
                           z3="10.5230"
                           zFract="0.62489708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61907"
                           xFract="0.34887705"
                           y3="4.15898"
                           yFract="0.94013663"
                           z3="4.24503"
                           zFract="0.25208656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77956"
                           xFract="0.8337744"
                           y3="0.83052"
                           yFract="0.18773975"
                           z3="6.44933"
                           zFract="0.38298655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10653"
                           xFract="0.6508354"
                           y3="0.37767"
                           yFract="0.08537293"
                           z3="16.74014"
                           zFract="0.99409528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06208"
                           xFract="0.56001447"
                           y3="1.38316"
                           yFract="0.31266355"
                           z3="2.23084"
                           zFract="0.13247604"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00281"
                           xFract="0.494232"
                           y3="4.37763"
                           yFract="0.98956257"
                           z3="12.63538"
                           zFract="0.75033851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07274"
                           xFract="0.88286137"
                           y3="0.75702"
                           yFract="0.17112515"
                           z3="14.76579"
                           zFract="0.87685062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11882"
                           xFract="0.49773226"
                           y3="4.19793"
                           yFract="0.94894144"
                           z3="8.26233"
                           zFract="0.49064962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.72189"
                           xFract="0.68191566"
                           y3="1.31887"
                           yFract="0.29813095"
                           z3="10.49632"
                           zFract="0.62331272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71319"
                           xFract="0.36016452"
                           y3="1.95131"
                           yFract="0.44109347"
                           z3="4.17862"
                           zFract="0.24814287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56056"
                           xFract="0.85924062"
                           y3="3.1672"
                           yFract="0.71594562"
                           z3="6.32283"
                           zFract="0.37547449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71946"
                           xFract="0.63078244"
                           y3="2.60272"
                           yFract="0.58834482"
                           z3="0.0106"
                           zFract="0.00062947"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92095"
                           xFract="0.58865043"
                           y3="3.61301"
                           yFract="0.81672054"
                           z3="2.18853"
                           zFract="0.12996351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25694"
                           xFract="0.49347769"
                           y3="2.18901"
                           yFract="0.49482564"
                           z3="12.51342"
                           zFract="0.74309604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.75002"
                           xFract="0.89169393"
                           y3="3.12618"
                           yFract="0.7066731"
                           z3="14.80826"
                           zFract="0.87937266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.42455"
                           xFract="0.5209234"
                           y3="2.14153"
                           yFract="0.48409283"
                           z3="8.34198"
                           zFract="0.49537955"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33344"
                           xFract="0.65901105"
                           y3="3.52108"
                           yFract="0.79593987"
                           z3="10.49086"
                           zFract="0.62298848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s5s7;s1;s2;s3s4;s4s11;;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s6s13s19;s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s13s14;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09491"
                           xFract="0.87790133"
                           y3="4.13883"
                           yFract="0.93558233"
                           z3="4.14342"
                           zFract="0.24605256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33762"
                           xFract="0.35816986"
                           y3="0.85212"
                           yFract="0.19262189"
                           z3="6.25156"
                           zFract="0.37124219"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45576"
                           xFract="0.123847"
                           y3="0.30635"
                           yFract="0.06925047"
                           z3="0.04122"
                           zFract="0.00244781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49653"
                           xFract="0.06794241"
                           y3="1.46114"
                           yFract="0.33029036"
                           z3="2.15513"
                           zFract="0.12798009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.01286"
                           xFract="0.00231655"
                           y3="0.04277"
                           yFract="0.00966815"
                           z3="12.65238"
                           zFract="0.75134803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46116"
                           xFract="0.38329275"
                           y3="0.86042"
                           yFract="0.19449813"
                           z3="14.8322"
                           zFract="0.88079431"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23737"
                           xFract="0.04739889"
                           y3="0.00823"
                           yFract="0.00186044"
                           z3="8.42362"
                           zFract="0.50022765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.18104"
                           xFract="0.19156623"
                           y3="1.38133"
                           yFract="0.31224947"
                           z3="10.52084"
                           zFract="0.62476881"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27122"
                           xFract="0.85374494"
                           y3="1.88768"
                           yFract="0.42671049"
                           z3="4.2279"
                           zFract="0.25106931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01821"
                           xFract="0.3513533"
                           y3="3.07709"
                           yFract="0.69557571"
                           z3="6.15757"
                           zFract="0.3656607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76068"
                           xFract="0.1519709"
                           y3="2.66211"
                           yFract="0.60176937"
                           z3="0.03497"
                           zFract="0.00207666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63171"
                           xFract="0.08996478"
                           y3="3.62217"
                           yFract="0.81879059"
                           z3="2.17897"
                           zFract="0.1293958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.79281"
                           xFract="0.9872421"
                           y3="2.16539"
                           yFract="0.4894869"
                           z3="12.5062"
                           zFract="0.74266729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19803"
                           xFract="0.38653199"
                           y3="3.07688"
                           yFract="0.69552828"
                           z3="14.77195"
                           zFract="0.87721643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.94654"
                           xFract="0.99860764"
                           y3="1.99968"
                           yFract="0.45202822"
                           z3="8.46798"
                           zFract="0.50286192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15764"
                           xFract="0.17401268"
                           y3="3.54468"
                           yFract="0.8012741"
                           z3="10.51295"
                           zFract="0.62430028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6232"
                           xFract="0.34818496"
                           y3="4.16001"
                           yFract="0.94036946"
                           z3="4.25366"
                           zFract="0.25259904"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79419"
                           xFract="0.8373358"
                           y3="0.83669"
                           yFract="0.18913448"
                           z3="6.44918"
                           zFract="0.38297765"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11235"
                           xFract="0.65223471"
                           y3="0.37997"
                           yFract="0.08589284"
                           z3="16.74238"
                           zFract="0.9942283"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05679"
                           xFract="0.55956548"
                           y3="1.38835"
                           yFract="0.31383675"
                           z3="2.2280"
                           zFract="0.13230739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01049"
                           xFract="0.49768449"
                           y3="4.38514"
                           yFract="0.9912602"
                           z3="12.64576"
                           zFract="0.75095491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.08057"
                           xFract="0.88253156"
                           y3="0.74054"
                           yFract="0.16739985"
                           z3="14.75948"
                           zFract="0.87647591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11552"
                           xFract="0.49644765"
                           y3="4.19228"
                           yFract="0.94766425"
                           z3="8.27197"
                           zFract="0.49122208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7207"
                           xFract="0.68168044"
                           y3="1.31885"
                           yFract="0.29812643"
                           z3="10.50063"
                           zFract="0.62356867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71955"
                           xFract="0.36207982"
                           y3="1.95724"
                           yFract="0.44243395"
                           z3="4.18232"
                           zFract="0.24836259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56348"
                           xFract="0.85894535"
                           y3="3.15953"
                           yFract="0.71421182"
                           z3="6.3275"
                           zFract="0.37575181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72217"
                           xFract="0.63272239"
                           y3="2.61519"
                           yFract="0.59116366"
                           z3="0.01416"
                           zFract="0.00084088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92469"
                           xFract="0.58865358"
                           y3="3.60656"
                           yFract="0.81526252"
                           z3="2.19334"
                           zFract="0.13024915"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25925"
                           xFract="0.49345633"
                           y3="2.18482"
                           yFract="0.49387849"
                           z3="12.51015"
                           zFract="0.74290186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.73717"
                           xFract="0.88847646"
                           y3="3.11997"
                           yFract="0.70526933"
                           z3="14.80509"
                           zFract="0.87918441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.41416"
                           xFract="0.51730253"
                           y3="2.12749"
                           yFract="0.48091909"
                           z3="8.34026"
                           zFract="0.49527741"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32221"
                           xFract="0.65683861"
                           y3="3.52131"
                           yFract="0.79599186"
                           z3="10.49085"
                           zFract="0.62298789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;s5s7;s1;s2;s3s4;s4s11;;s6;;s8;s10s12;s2s9s15;s6;s4s9;s14s16;s6s13s19;s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s7s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.08439"
                           xFract="0.87601481"
                           y3="4.14036"
                           yFract="0.93592818"
                           z3="4.14466"
                           zFract="0.24612619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33443"
                           xFract="0.35766291"
                           y3="0.85316"
                           yFract="0.19285698"
                           z3="6.24679"
                           zFract="0.37095893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45913"
                           xFract="0.12621793"
                           y3="0.32149"
                           yFract="0.07267286"
                           z3="0.03242"
                           zFract="0.00192523"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49621"
                           xFract="0.06764338"
                           y3="1.45794"
                           yFract="0.329567"
                           z3="2.15617"
                           zFract="0.12804185"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-0.00348"
                           xFract="0.00444217"
                           y3="0.04533"
                           yFract="0.01024684"
                           z3="12.64977"
                           zFract="0.75119304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46599"
                           xFract="0.38360309"
                           y3="0.8548"
                           yFract="0.19322773"
                           z3="14.82684"
                           zFract="0.88047601"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.32716"
                           xFract="0.04415999"
                           y3="4.42146"
                           yFract="0.99946982"
                           z3="8.42026"
                           zFract="0.50002812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.1680"
                           xFract="0.18874107"
                           y3="1.37892"
                           yFract="0.31170468"
                           z3="10.52429"
                           zFract="0.62497369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25973"
                           xFract="0.85235347"
                           y3="1.89527"
                           yFract="0.4284262"
                           z3="4.23063"
                           zFract="0.25123143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02713"
                           xFract="0.35236599"
                           y3="3.0706"
                           yFract="0.69410865"
                           z3="6.15456"
                           zFract="0.36548195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7502"
                           xFract="0.15471084"
                           y3="2.6682"
                           yFract="0.60314602"
                           z3="0.04243"
                           zFract="0.00251966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64339"
                           xFract="0.08763417"
                           y3="3.62178"
                           yFract="0.81870243"
                           z3="2.18003"
                           zFract="0.12945875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.80515"
                           xFract="0.98911871"
                           y3="2.16062"
                           yFract="0.48840865"
                           z3="12.49644"
                           zFract="0.7420877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19911"
                           xFract="0.38740236"
                           y3="3.08271"
                           yFract="0.69684615"
                           z3="14.76904"
                           zFract="0.87704362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.94178"
                           xFract="0.99893037"
                           y3="2.01078"
                           yFract="0.45453737"
                           z3="8.46941"
                           zFract="0.50294684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15681"
                           xFract="0.17430288"
                           y3="3.54581"
                           yFract="0.80152953"
                           z3="10.5026"
                           zFract="0.62368565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62626"
                           xFract="0.34773624"
                           y3="4.16134"
                           yFract="0.94067011"
                           z3="4.26117"
                           zFract="0.25304502"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80967"
                           xFract="0.84108169"
                           y3="0.84302"
                           yFract="0.19056538"
                           z3="6.44763"
                           zFract="0.3828856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11679"
                           xFract="0.65340116"
                           y3="0.3826"
                           yFract="0.08648736"
                           z3="16.7467"
                           zFract="0.99448484"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05178"
                           xFract="0.55913739"
                           y3="1.39324"
                           yFract="0.31494213"
                           z3="2.2239"
                           zFract="0.13206392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02366"
                           xFract="0.50112283"
                           y3="4.39275"
                           yFract="0.99298044"
                           z3="12.65623"
                           zFract="0.75157666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.08844"
                           xFract="0.88240511"
                           y3="0.72579"
                           yFract="0.16406562"
                           z3="14.75171"
                           zFract="0.8760145"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11213"
                           xFract="0.49521097"
                           y3="4.18721"
                           yFract="0.94651818"
                           z3="8.28291"
                           zFract="0.49187174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.71897"
                           xFract="0.68132368"
                           y3="1.31869"
                           yFract="0.29809026"
                           z3="10.50457"
                           zFract="0.62380264"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72604"
                           xFract="0.36405448"
                           y3="1.96347"
                           yFract="0.44384224"
                           z3="4.18595"
                           zFract="0.24857816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56668"
                           xFract="0.85860091"
                           y3="3.15094"
                           yFract="0.71227005"
                           z3="6.33233"
                           zFract="0.37603863"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7249"
                           xFract="0.63456226"
                           y3="2.62674"
                           yFract="0.59377454"
                           z3="0.01847"
                           zFract="0.00109682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92758"
                           xFract="0.5885005"
                           y3="3.6002"
                           yFract="0.81382484"
                           z3="2.19724"
                           zFract="0.13048074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.26204"
                           xFract="0.49353685"
                           y3="2.1807"
                           yFract="0.49294717"
                           z3="12.50821"
                           zFract="0.74278665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7252"
                           xFract="0.8853126"
                           y3="3.11271"
                           yFract="0.7036282"
                           z3="14.8009"
                           zFract="0.87893559"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.40418"
                           xFract="0.5137834"
                           y3="2.11364"
                           yFract="0.4777883"
                           z3="8.33887"
                           zFract="0.49519486"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31183"
                           xFract="0.65492299"
                           y3="3.52234"
                           yFract="0.79622469"
                           z3="10.49048"
                           zFract="0.62296592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s5;s1;s2;s3s4;s4s11;;s6;;s7s8;s10s12;s2s9s15;s6;s4s9;s14s16;s6s13s19;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07311"
                           xFract="0.8740575"
                           y3="4.14258"
                           yFract="0.93643001"
                           z3="4.14696"
                           zFract="0.24626278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33086"
                           xFract="0.35711323"
                           y3="0.85448"
                           yFract="0.19315536"
                           z3="6.24278"
                           zFract="0.3707208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4626"
                           xFract="0.12869207"
                           y3="0.33737"
                           yFract="0.07626254"
                           z3="0.02428"
                           zFract="0.00144184"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49585"
                           xFract="0.06725836"
                           y3="1.45391"
                           yFract="0.32865602"
                           z3="2.15679"
                           zFract="0.12807866"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00639"
                           xFract="0.00657442"
                           y3="0.0471"
                           yFract="0.01064695"
                           z3="12.64672"
                           zFract="0.75101192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47154"
                           xFract="0.38410864"
                           y3="0.84966"
                           yFract="0.19206583"
                           z3="14.82037"
                           zFract="0.8800918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.33834"
                           xFract="0.04066477"
                           y3="4.4099"
                           yFract="0.99685668"
                           z3="8.41711"
                           zFract="0.49984106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.15449"
                           xFract="0.18574478"
                           y3="1.37581"
                           yFract="0.31100167"
                           z3="10.52731"
                           zFract="0.62515303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24861"
                           xFract="0.85106494"
                           y3="1.90313"
                           yFract="0.43020295"
                           z3="4.23394"
                           zFract="0.25142799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0361"
                           xFract="0.35326979"
                           y3="3.06306"
                           yFract="0.69240423"
                           z3="6.15309"
                           zFract="0.36539466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74028"
                           xFract="0.1572756"
                           y3="2.67371"
                           yFract="0.60439156"
                           z3="0.05015"
                           zFract="0.0029781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6557"
                           xFract="0.0851418"
                           y3="3.62105"
                           yFract="0.81853741"
                           z3="2.18046"
                           zFract="0.12948428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.81774"
                           xFract="0.99109173"
                           y3="2.15627"
                           yFract="0.48742533"
                           z3="12.48796"
                           zFract="0.74158413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20016"
                           xFract="0.38821033"
                           y3="3.08804"
                           yFract="0.698051"
                           z3="14.76527"
                           zFract="0.87681974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.93685"
                           xFract="0.99934755"
                           y3="2.02301"
                           yFract="0.45730196"
                           z3="8.47095"
                           zFract="0.50303829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15637"
                           xFract="0.17456986"
                           y3="3.54741"
                           yFract="0.80189121"
                           z3="10.49207"
                           zFract="0.62306034"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62829"
                           xFract="0.34751968"
                           y3="4.16294"
                           yFract="0.94103179"
                           z3="4.26743"
                           zFract="0.25341676"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82586"
                           xFract="0.84497222"
                           y3="0.8494"
                           yFract="0.19200758"
                           z3="6.44478"
                           zFract="0.38271636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11988"
                           xFract="0.65435193"
                           y3="0.38566"
                           yFract="0.08717907"
                           z3="16.7530"
                           zFract="0.99485896"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04711"
                           xFract="0.55872839"
                           y3="1.39771"
                           yFract="0.31595258"
                           z3="2.21856"
                           zFract="0.13174681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.03666"
                           xFract="0.50453355"
                           y3="4.40041"
                           yFract="0.99471199"
                           z3="12.66671"
                           zFract="0.75219901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.09627"
                           xFract="0.88247879"
                           y3="0.71288"
                           yFract="0.16114731"
                           z3="14.74259"
                           zFract="0.87547292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10871"
                           xFract="0.49404301"
                           y3="4.1828"
                           yFract="0.9455213"
                           z3="8.29497"
                           zFract="0.49258791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.71662"
                           xFract="0.68083425"
                           y3="1.31843"
                           yFract="0.29803149"
                           z3="10.5081"
                           zFract="0.62401226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73255"
                           xFract="0.36605905"
                           y3="1.96993"
                           yFract="0.44530253"
                           z3="4.1894"
                           zFract="0.24878303"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57016"
                           xFract="0.85821183"
                           y3="3.14147"
                           yFract="0.71012936"
                           z3="6.33727"
                           zFract="0.37633199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72772"
                           xFract="0.63631465"
                           y3="2.63736"
                           yFract="0.59617519"
                           z3="0.02351"
                           zFract="0.00139612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92945"
                           xFract="0.58816356"
                           y3="3.59398"
                           yFract="0.81241881"
                           z3="2.2002"
                           zFract="0.13065652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.26538"
                           xFract="0.49373974"
                           y3="2.17671"
                           yFract="0.49204523"
                           z3="12.5076"
                           zFract="0.74275043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.71427"
                           xFract="0.88222574"
                           y3="3.10433"
                           yFract="0.7017339"
                           z3="14.79566"
                           zFract="0.87862442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.39462"
                           xFract="0.51036909"
                           y3="2.09999"
                           yFract="0.47470271"
                           z3="8.33783"
                           zFract="0.4951331"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30237"
                           xFract="0.65327224"
                           y3="3.52412"
                           yFract="0.79662705"
                           z3="10.48977"
                           zFract="0.62292376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s5;s1;s2;s3s4;s4s11;;s6;;s7s8;s10s12;s2s9s15;s6;s4s9;s14s16;s6s19;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.06116"
                           xFract="0.87205719"
                           y3="4.14558"
                           yFract="0.93710816"
                           z3="4.1504"
                           zFract="0.24646706"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3270"
                           xFract="0.35652937"
                           y3="0.8560"
                           yFract="0.19349896"
                           z3="6.23961"
                           zFract="0.37053256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46618"
                           xFract="0.13126235"
                           y3="0.35391"
                           yFract="0.0800014"
                           z3="0.01683"
                           zFract="0.00099943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49552"
                           xFract="0.06677479"
                           y3="1.44906"
                           yFract="0.32755967"
                           z3="2.15704"
                           zFract="0.12809351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01678"
                           xFract="0.00870449"
                           y3="0.04795"
                           yFract="0.01083909"
                           z3="12.64322"
                           zFract="0.75080408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47782"
                           xFract="0.38481247"
                           y3="0.84501"
                           yFract="0.1910147"
                           z3="14.81281"
                           zFract="0.87964286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.3503"
                           xFract="0.03691513"
                           y3="4.39744"
                           yFract="0.99404009"
                           z3="8.4142"
                           zFract="0.49966825"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.14059"
                           xFract="0.18259415"
                           y3="1.37201"
                           yFract="0.31014267"
                           z3="10.52985"
                           zFract="0.62530386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23795"
                           xFract="0.84989133"
                           y3="1.91121"
                           yFract="0.43202943"
                           z3="4.23777"
                           zFract="0.25165543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04511"
                           xFract="0.35408083"
                           y3="3.05463"
                           yFract="0.69049864"
                           z3="6.15327"
                           zFract="0.36540535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73098"
                           xFract="0.15965908"
                           y3="2.67869"
                           yFract="0.60551729"
                           z3="0.05806"
                           zFract="0.00344783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.66853"
                           xFract="0.08251146"
                           y3="3.6200"
                           yFract="0.81830006"
                           z3="2.18028"
                           zFract="0.12947359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.83052"
                           xFract="0.99315959"
                           y3="2.15243"
                           yFract="0.4865573"
                           z3="12.48083"
                           zFract="0.74116072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.2011"
                           xFract="0.38892557"
                           y3="3.09274"
                           yFract="0.69911343"
                           z3="14.76071"
                           zFract="0.87654895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.93169"
                           xFract="0.99983047"
                           y3="2.03622"
                           yFract="0.46028808"
                           z3="8.47256"
                           zFract="0.5031339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15641"
                           xFract="0.17480164"
                           y3="3.54953"
                           yFract="0.80237044"
                           z3="10.48145"
                           zFract="0.62242968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62935"
                           xFract="0.34752013"
                           y3="4.16478"
                           yFract="0.94144772"
                           z3="4.27233"
                           zFract="0.25370774"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84263"
                           xFract="0.84897178"
                           y3="0.85574"
                           yFract="0.19344074"
                           z3="6.44074"
                           zFract="0.38247645"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12167"
                           xFract="0.65510698"
                           y3="0.38924"
                           yFract="0.08798833"
                           z3="16.76117"
                           zFract="0.99534413"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0428"
                           xFract="0.55832996"
                           y3="1.40165"
                           yFract="0.31684321"
                           z3="2.21203"
                           zFract="0.13135903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.04948"
                           xFract="0.5079079"
                           y3="4.40806"
                           yFract="0.99644127"
                           z3="12.67709"
                           zFract="0.75281541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10399"
                           xFract="0.88275473"
                           y3="0.70195"
                           yFract="0.15867659"
                           z3="14.73225"
                           zFract="0.87485889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10531"
                           xFract="0.49296261"
                           y3="4.17913"
                           yFract="0.9446917"
                           z3="8.30796"
                           zFract="0.49335931"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.71359"
                           xFract="0.68020152"
                           y3="1.31808"
                           yFract="0.29795237"
                           z3="10.51119"
                           zFract="0.62419576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73896"
                           xFract="0.36806326"
                           y3="1.97656"
                           yFract="0.44680124"
                           z3="4.19257"
                           zFract="0.24897128"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57392"
                           xFract="0.85778487"
                           y3="3.13118"
                           yFract="0.70780331"
                           z3="6.3423"
                           zFract="0.37663069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7307"
                           xFract="0.63799437"
                           y3="2.64706"
                           yFract="0.59836787"
                           z3="0.02925"
                           zFract="0.00173698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9302"
                           xFract="0.58763111"
                           y3="3.58797"
                           yFract="0.81106025"
                           z3="2.2022"
                           zFract="0.13077529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.26931"
                           xFract="0.49407847"
                           y3="2.1729"
                           yFract="0.49118398"
                           z3="12.5083"
                           zFract="0.742792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.70452"
                           xFract="0.87923651"
                           y3="3.09477"
                           yFract="0.69957286"
                           z3="14.7894"
                           zFract="0.87825268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.38547"
                           xFract="0.50705992"
                           y3="2.08656"
                           yFract="0.47166686"
                           z3="8.33719"
                           zFract="0.4950951"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29388"
                           xFract="0.65188597"
                           y3="3.52656"
                           yFract="0.79717861"
                           z3="10.48875"
                           zFract="0.62286318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s5;s1;s2;s3s4;s4s11;;s6;;s7s8;s10s12;s2s9s15;s6;s4s9;s14s16;s6s19;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04863"
                           xFract="0.87003601"
                           y3="4.1494"
                           yFract="0.93797166"
                           z3="4.15503"
                           zFract="0.24674201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32298"
                           xFract="0.35592211"
                           y3="0.85759"
                           yFract="0.19385838"
                           z3="6.23734"
                           zFract="0.37039775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4699"
                           xFract="0.13392784"
                           y3="0.37105"
                           yFract="0.0838759"
                           z3="0.01013"
                           zFract="0.00060156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49527"
                           xFract="0.06618966"
                           y3="1.44345"
                           yFract="0.32629153"
                           z3="2.1570"
                           zFract="0.12809113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02775"
                           xFract="0.0108362"
                           y3="0.04781"
                           yFract="0.01080745"
                           z3="12.63925"
                           zFract="0.75056832"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48478"
                           xFract="0.38570481"
                           y3="0.84085"
                           yFract="0.19007434"
                           z3="14.80418"
                           zFract="0.87913037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.36304"
                           xFract="0.03292238"
                           y3="4.38418"
                           yFract="0.99104267"
                           z3="8.41157"
                           zFract="0.49951207"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.1264"
                           xFract="0.17930989"
                           y3="1.36753"
                           yFract="0.30912997"
                           z3="10.53182"
                           zFract="0.62542085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22784"
                           xFract="0.848848"
                           y3="1.91949"
                           yFract="0.43390112"
                           z3="4.24205"
                           zFract="0.2519096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0541"
                           xFract="0.35480884"
                           y3="3.0455"
                           yFract="0.6884348"
                           z3="6.15519"
                           zFract="0.36551937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72236"
                           xFract="0.16185631"
                           y3="2.6832"
                           yFract="0.60653677"
                           z3="0.06611"
                           zFract="0.00392587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6818"
                           xFract="0.07976333"
                           y3="3.61867"
                           yFract="0.81799941"
                           z3="2.1795"
                           zFract="0.12942727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.84348"
                           xFract="0.99533389"
                           y3="2.14922"
                           yFract="0.48583169"
                           z3="12.47506"
                           zFract="0.74081808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20187"
                           xFract="0.38952163"
                           y3="3.09668"
                           yFract="0.70000407"
                           z3="14.75546"
                           zFract="0.87623719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.18188"
                           xFract="0.00035697"
                           y3="2.05023"
                           yFract="0.46345391"
                           z3="8.47417"
                           zFract="0.50322951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15697"
                           xFract="0.1749904"
                           y3="3.55217"
                           yFract="0.80296721"
                           z3="10.47086"
                           zFract="0.62180081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6295"
                           xFract="0.34772247"
                           y3="4.16683"
                           yFract="0.94191112"
                           z3="4.2758"
                           zFract="0.2539138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85982"
                           xFract="0.8530366"
                           y3="0.86193"
                           yFract="0.19483999"
                           z3="6.4356"
                           zFract="0.38217121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1222"
                           xFract="0.65568544"
                           y3="0.39344"
                           yFract="0.08893774"
                           z3="16.77106"
                           zFract="0.99593143"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03889"
                           xFract="0.55793864"
                           y3="1.40496"
                           yFract="0.31759143"
                           z3="2.20434"
                           zFract="0.13090237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.06208"
                           xFract="0.51123239"
                           y3="4.41565"
                           yFract="0.99815699"
                           z3="12.68727"
                           zFract="0.75341994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.11153"
                           xFract="0.88322713"
                           y3="0.69307"
                           yFract="0.15666927"
                           z3="14.72087"
                           zFract="0.8741831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.10196"
                           xFract="0.49198467"
                           y3="4.17628"
                           yFract="0.94404745"
                           z3="8.32167"
                           zFract="0.49417346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7098"
                           xFract="0.67941549"
                           y3="1.31769"
                           yFract="0.29786421"
                           z3="10.51382"
                           zFract="0.62435194"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74518"
                           xFract="0.37004044"
                           y3="1.98328"
                           yFract="0.44832029"
                           z3="4.19534"
                           zFract="0.24913577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57799"
                           xFract="0.85733158"
                           y3="3.12012"
                           yFract="0.7053032"
                           z3="6.34739"
                           zFract="0.37693296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73392"
                           xFract="0.63961822"
                           y3="2.65585"
                           yFract="0.60035485"
                           z3="0.03562"
                           zFract="0.00211526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92968"
                           xFract="0.58688054"
                           y3="3.58223"
                           yFract="0.80976273"
                           z3="2.20325"
                           zFract="0.13083764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.27388"
                           xFract="0.49457074"
                           y3="2.16934"
                           yFract="0.49037924"
                           z3="12.51027"
                           zFract="0.74290898"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.69607"
                           xFract="0.87636276"
                           y3="3.08398"
                           yFract="0.69713378"
                           z3="14.78213"
                           zFract="0.87782096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.37673"
                           xFract="0.50385926"
                           y3="2.07338"
                           yFract="0.46868752"
                           z3="8.33699"
                           zFract="0.49508322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28641"
                           xFract="0.65076608"
                           y3="3.52959"
                           yFract="0.79786354"
                           z3="10.48746"
                           zFract="0.62278658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s5;s1;s2;s3s4;s4s11;;s6;s7s8;s7s8s15;s1s10s12;s2s9;s6;s4s9;s14s16;s6s13s19;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03561"
                           xFract="0.8680195"
                           y3="4.15411"
                           yFract="0.93903635"
                           z3="4.16087"
                           zFract="0.24708881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31889"
                           xFract="0.35529662"
                           y3="0.85914"
                           yFract="0.19420875"
                           z3="6.23604"
                           zFract="0.37032056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47377"
                           xFract="0.13667809"
                           y3="0.38868"
                           yFract="0.08786116"
                           z3="0.00418"
                           zFract="0.00024822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49514"
                           xFract="0.06549627"
                           y3="1.43709"
                           yFract="0.32485386"
                           z3="2.15673"
                           zFract="0.1280751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03933"
                           xFract="0.01296301"
                           y3="0.04657"
                           yFract="0.01052715"
                           z3="12.63479"
                           zFract="0.75030347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4924"
                           xFract="0.38677948"
                           y3="0.83716"
                           yFract="0.18924021"
                           z3="14.79453"
                           zFract="0.87855732"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.3766"
                           xFract="0.02868998"
                           y3="4.37022"
                           yFract="0.98788701"
                           z3="8.40925"
                           zFract="0.4993743"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.11202"
                           xFract="0.17591498"
                           y3="1.3624"
                           yFract="0.30797033"
                           z3="10.53318"
                           zFract="0.62550161"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21836"
                           xFract="0.84794382"
                           y3="1.92791"
                           yFract="0.43580446"
                           z3="4.24669"
                           zFract="0.25218514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06305"
                           xFract="0.35547363"
                           y3="3.03588"
                           yFract="0.68626021"
                           z3="6.1589"
                           zFract="0.36573968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71448"
                           xFract="0.16386121"
                           y3="2.68729"
                           yFract="0.60746132"
                           z3="0.07424"
                           zFract="0.00440866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.69541"
                           xFract="0.07691701"
                           y3="3.61706"
                           yFract="0.81763546"
                           z3="2.17815"
                           zFract="0.1293471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.85656"
                           xFract="0.99761193"
                           y3="2.14672"
                           yFract="0.48526657"
                           z3="12.4707"
                           zFract="0.74055916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.2024"
                           xFract="0.38997463"
                           y3="3.09977"
                           yFract="0.70070256"
                           z3="14.74962"
                           zFract="0.87589039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.18754"
                           xFract="0.0009025"
                           y3="2.06486"
                           yFract="0.46676101"
                           z3="8.47571"
                           zFract="0.50332096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15813"
                           xFract="0.17512273"
                           y3="3.55535"
                           yFract="0.80368605"
                           z3="10.46044"
                           zFract="0.62118203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6288"
                           xFract="0.34811042"
                           y3="4.16905"
                           yFract="0.94241295"
                           z3="4.2778"
                           zFract="0.25403257"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8773"
                           xFract="0.85713107"
                           y3="0.86788"
                           yFract="0.19618499"
                           z3="6.42949"
                           zFract="0.38180838"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12158"
                           xFract="0.65611676"
                           y3="0.39833"
                           yFract="0.09004312"
                           z3="16.78249"
                           zFract="0.99661019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03543"
                           xFract="0.55755289"
                           y3="1.40754"
                           yFract="0.31817464"
                           z3="2.19557"
                           zFract="0.13038157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.07443"
                           xFract="0.51449213"
                           y3="4.4231"
                           yFract="0.99984107"
                           z3="12.69713"
                           zFract="0.75400546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1188"
                           xFract="0.88388629"
                           y3="0.68631"
                           yFract="0.15514118"
                           z3="14.70867"
                           zFract="0.87345861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09873"
                           xFract="0.49113308"
                           y3="4.17434"
                           yFract="0.94360892"
                           z3="8.33591"
                           zFract="0.49501909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.7052"
                           xFract="0.67847089"
                           y3="1.3173"
                           yFract="0.29777605"
                           z3="10.51596"
                           zFract="0.62447902"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75112"
                           xFract="0.37196282"
                           y3="1.9900"
                           yFract="0.44983935"
                           z3="4.1976"
                           zFract="0.24926998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58237"
                           xFract="0.85685759"
                           y3="3.10834"
                           yFract="0.70264033"
                           z3="6.35251"
                           zFract="0.377237"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73746"
                           xFract="0.64120526"
                           y3="2.66376"
                           yFract="0.60214291"
                           z3="0.04255"
                           zFract="0.00252679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9278"
                           xFract="0.58590104"
                           y3="3.57682"
                           yFract="0.8085398"
                           z3="2.20334"
                           zFract="0.13084299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.27911"
                           xFract="0.495225"
                           y3="2.16607"
                           yFract="0.48964006"
                           z3="12.51345"
                           zFract="0.74309782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.68903"
                           xFract="0.87362714"
                           y3="3.07197"
                           yFract="0.69441892"
                           z3="14.77388"
                           zFract="0.87733104"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.36841"
                           xFract="0.50077247"
                           y3="2.06048"
                           yFract="0.46577148"
                           z3="8.33727"
                           zFract="0.49509985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27999"
                           xFract="0.64990712"
                           y3="3.53311"
                           yFract="0.79865924"
                           z3="10.48594"
                           zFract="0.62269632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s5;s1;s2;s3s4;s4s11;;s6;s7s8;s7s8s15;s1s10s12;s2s9;s6;s4s9;s14;s6s13s19;s7s10s15s16;s8s13;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02221"
                           xFract="0.86603258"
                           y3="4.15974"
                           yFract="0.94030901"
                           z3="4.16792"
                           zFract="0.24750746"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31486"
                           xFract="0.35466366"
                           y3="0.86052"
                           yFract="0.1945207"
                           z3="6.23572"
                           zFract="0.37030155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47777"
                           xFract="0.13950012"
                           y3="0.40672"
                           yFract="0.0919391"
                           z3="16.83854"
                           zFract="0.99993866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4952"
                           xFract="0.06468883"
                           y3="1.43005"
                           yFract="0.32326247"
                           z3="2.15631"
                           zFract="0.12805016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05154"
                           xFract="0.01508091"
                           y3="0.04416"
                           yFract="0.00998237"
                           z3="12.62982"
                           zFract="0.75000833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50062"
                           xFract="0.38802359"
                           y3="0.83393"
                           yFract="0.18851008"
                           z3="14.78394"
                           zFract="0.87792844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39098"
                           xFract="0.02423488"
                           y3="4.35571"
                           yFract="0.98460703"
                           z3="8.40725"
                           zFract="0.49925554"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.09759"
                           xFract="0.17244472"
                           y3="1.35669"
                           yFract="0.30667958"
                           z3="10.53387"
                           zFract="0.62554259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2096"
                           xFract="0.84719415"
                           y3="1.93645"
                           yFract="0.43773492"
                           z3="4.2516"
                           zFract="0.25247671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07189"
                           xFract="0.35608525"
                           y3="3.02598"
                           yFract="0.68402231"
                           z3="6.16446"
                           zFract="0.36606985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70738"
                           xFract="0.16567385"
                           y3="2.69103"
                           yFract="0.60830675"
                           z3="0.08239"
                           zFract="0.00489264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70926"
                           xFract="0.07399544"
                           y3="3.6152"
                           yFract="0.81721501"
                           z3="2.17628"
                           zFract="0.12923606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.86972"
                           xFract="0.99999492"
                           y3="2.14501"
                           yFract="0.48488002"
                           z3="12.46775"
                           zFract="0.74038398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20265"
                           xFract="0.39026545"
                           y3="3.10191"
                           yFract="0.70118631"
                           z3="14.74331"
                           zFract="0.87551567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.19347"
                           xFract="0.00144151"
                           y3="2.0799"
                           yFract="0.4701608"
                           z3="8.47711"
                           zFract="0.5034041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15993"
                           xFract="0.17518968"
                           y3="3.55906"
                           yFract="0.80452469"
                           z3="10.45032"
                           zFract="0.62058106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62731"
                           xFract="0.34866885"
                           y3="4.17141"
                           yFract="0.94294643"
                           z3="4.27831"
                           zFract="0.25406286"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8949"
                           xFract="0.8612106"
                           y3="0.87349"
                           yFract="0.19745314"
                           z3="6.42254"
                           zFract="0.38139566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11988"
                           xFract="0.65641803"
                           y3="0.40394"
                           yFract="0.09131126"
                           z3="16.79526"
                           zFract="0.99736853"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03243"
                           xFract="0.55716339"
                           y3="1.40929"
                           yFract="0.31857023"
                           z3="2.18581"
                           zFract="0.12980199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.64061"
                           xFract="0.51767992"
                           y3="0.00656"
                           yFract="0.00148347"
                           z3="12.70651"
                           zFract="0.75456249"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12575"
                           xFract="0.88472807"
                           y3="0.68172"
                           yFract="0.15410361"
                           z3="14.69588"
                           zFract="0.87269909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09566"
                           xFract="0.49042471"
                           y3="4.17339"
                           yFract="0.94339417"
                           z3="8.35048"
                           zFract="0.49588431"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.69974"
                           xFract="0.67736359"
                           y3="1.31696"
                           yFract="0.29769919"
                           z3="10.51762"
                           zFract="0.6245776"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75667"
                           xFract="0.37380206"
                           y3="1.99666"
                           yFract="0.45134484"
                           z3="4.19924"
                           zFract="0.24936737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58705"
                           xFract="0.85637113"
                           y3="3.09593"
                           yFract="0.69983506"
                           z3="6.35763"
                           zFract="0.37754105"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7414"
                           xFract="0.64277792"
                           y3="2.67085"
                           yFract="0.6037456"
                           z3="0.04994"
                           zFract="0.00296563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92446"
                           xFract="0.58467867"
                           y3="3.57179"
                           yFract="0.80740277"
                           z3="2.20252"
                           zFract="0.13079429"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.28504"
                           xFract="0.49605698"
                           y3="2.16316"
                           yFract="0.48898226"
                           z3="12.51778"
                           zFract="0.74335496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.68346"
                           xFract="0.87104028"
                           y3="3.05873"
                           yFract="0.69142602"
                           z3="14.7647"
                           zFract="0.87678589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.36048"
                           xFract="0.49779481"
                           y3="2.04787"
                           yFract="0.46292099"
                           z3="8.33808"
                           zFract="0.49514795"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27467"
                           xFract="0.64930644"
                           y3="3.53701"
                           yFract="0.79954083"
                           z3="10.48427"
                           zFract="0.62259714"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
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                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a8 a32" order="S"/>
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                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s5;s1;s2;s4;s4s11;;s6;s7s8;s7s8s15;s1s10s12;s2s9;s3s6;s4s9;s5s6s13;s6s13s19s21;s7s10s15s16;s8s13s21;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00856"
                           xFract="0.86410297"
                           y3="4.16631"
                           yFract="0.94179416"
                           z3="4.17615"
                           zFract="0.24799619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31102"
                           xFract="0.3540306"
                           y3="0.86157"
                           yFract="0.19475805"
                           z3="6.23638"
                           zFract="0.37034075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.48191"
                           xFract="0.14238233"
                           y3="0.42505"
                           yFract="0.09608259"
                           z3="16.83407"
                           zFract="0.99967322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49548"
                           xFract="0.06376485"
                           y3="1.42236"
                           yFract="0.32152414"
                           z3="2.15579"
                           zFract="0.12801928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06439"
                           xFract="0.0171862"
                           y3="0.04053"
                           yFract="0.00916181"
                           z3="12.62434"
                           zFract="0.74968291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50937"
                           xFract="0.38941893"
                           y3="0.83112"
                           yFract="0.18787488"
                           z3="14.7725"
                           zFract="0.87724909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.40616"
                           xFract="0.01957797"
                           y3="4.3408"
                           yFract="0.98123662"
                           z3="8.40561"
                           zFract="0.49915815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08322"
                           xFract="0.1689263"
                           y3="1.35045"
                           yFract="0.30526903"
                           z3="10.53385"
                           zFract="0.6255414"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20164"
                           xFract="0.84660901"
                           y3="1.94506"
                           yFract="0.43968121"
                           z3="4.25668"
                           zFract="0.25277838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08056"
                           xFract="0.35666019"
                           y3="3.01605"
                           yFract="0.68177764"
                           z3="6.17183"
                           zFract="0.36650751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70111"
                           xFract="0.16729011"
                           y3="2.69447"
                           yFract="0.60908436"
                           z3="0.09046"
                           zFract="0.00537187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72325"
                           xFract="0.07101933"
                           y3="3.6131"
                           yFract="0.8167403"
                           z3="2.17391"
                           zFract="0.12909532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.22526"
                           xFract="0.0024834"
                           y3="2.14418"
                           yFract="0.48469128"
                           z3="12.46621"
                           zFract="0.74029253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20259"
                           xFract="0.39037803"
                           y3="3.10301"
                           yFract="0.70143496"
                           z3="14.73665"
                           zFract="0.87512018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.19969"
                           xFract="0.00194749"
                           y3="2.09515"
                           yFract="0.47360806"
                           z3="8.4783"
                           zFract="0.50347476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16242"
                           xFract="0.17517919"
                           y3="3.56328"
                           yFract="0.80547862"
                           z3="10.44066"
                           zFract="0.62000741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6251"
                           xFract="0.34937727"
                           y3="4.17385"
                           yFract="0.94349799"
                           z3="4.27736"
                           zFract="0.25400644"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91248"
                           xFract="0.86523648"
                           y3="0.87866"
                           yFract="0.19862182"
                           z3="6.41488"
                           zFract="0.38094078"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1172"
                           xFract="0.65661448"
                           y3="0.41032"
                           yFract="0.09275346"
                           z3="16.80917"
                           zFract="0.99819456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02993"
                           xFract="0.55676892"
                           y3="1.41013"
                           yFract="0.31876011"
                           z3="2.17518"
                           zFract="0.12917073"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.65241"
                           xFract="0.52078338"
                           y3="0.01358"
                           yFract="0.00307034"
                           z3="12.71528"
                           zFract="0.75508328"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13235"
                           xFract="0.88574434"
                           y3="0.67928"
                           yFract="0.15355205"
                           z3="14.68271"
                           zFract="0.87191701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0928"
                           xFract="0.48987726"
                           y3="4.1735"
                           yFract="0.94341903"
                           z3="8.36519"
                           zFract="0.49675785"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.6934"
                           xFract="0.67609645"
                           y3="1.31673"
                           yFract="0.2976472"
                           z3="10.5188"
                           zFract="0.62464767"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76174"
                           xFract="0.37553038"
                           y3="2.00317"
                           yFract="0.45281643"
                           z3="4.20019"
                           zFract="0.24942378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59203"
                           xFract="0.85588123"
                           y3="3.08297"
                           yFract="0.69690545"
                           z3="6.36271"
                           zFract="0.37784272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74579"
                           xFract="0.64435391"
                           y3="2.67719"
                           yFract="0.60517876"
                           z3="0.05764"
                           zFract="0.00342289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91958"
                           xFract="0.58320342"
                           y3="3.56719"
                           yFract="0.80636294"
                           z3="2.20083"
                           zFract="0.13069393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.29167"
                           xFract="0.49707234"
                           y3="2.16066"
                           yFract="0.48841713"
                           z3="12.52317"
                           zFract="0.74367504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67944"
                           xFract="0.86862687"
                           y3="3.04434"
                           yFract="0.68817316"
                           z3="14.75466"
                           zFract="0.87618968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35292"
                           xFract="0.49492575"
                           y3="2.03558"
                           yFract="0.46014283"
                           z3="8.33947"
                           zFract="0.49523049"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27045"
                           xFract="0.64895276"
                           y3="3.54119"
                           yFract="0.80048572"
                           z3="10.48253"
                           zFract="0.62249382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s5;s1;s2;s4;s4s11;s5s8;s6;s7s8;s7s8s13s15;s1s10s12;s2s9;s3s6;s4s9;s5s6;s6s19s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99476"
                           xFract="0.8622491"
                           y3="4.17381"
                           yFract="0.94348953"
                           z3="4.1855"
                           zFract="0.24855143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30749"
                           xFract="0.35340737"
                           y3="0.86217"
                           yFract="0.19489368"
                           z3="6.23801"
                           zFract="0.37043754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.48617"
                           xFract="0.14530952"
                           y3="0.44357"
                           yFract="0.10026904"
                           z3="16.8303"
                           zFract="0.99944934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49604"
                           xFract="0.06272051"
                           y3="1.41409"
                           yFract="0.31965471"
                           z3="2.15523"
                           zFract="0.12798603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07787"
                           xFract="0.01927129"
                           y3="0.03563"
                           yFract="0.00805417"
                           z3="12.61835"
                           zFract="0.7493272"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51854"
                           xFract="0.39093945"
                           y3="0.82869"
                           yFract="0.18732558"
                           z3="14.76033"
                           zFract="0.87652639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42212"
                           xFract="0.0147401"
                           y3="4.32564"
                           yFract="0.9778097"
                           z3="8.40432"
                           zFract="0.49908154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06902"
                           xFract="0.16539143"
                           y3="1.34377"
                           yFract="0.30375901"
                           z3="10.53309"
                           zFract="0.62549627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19456"
                           xFract="0.84619953"
                           y3="1.9537"
                           yFract="0.44163428"
                           z3="4.26181"
                           zFract="0.25308302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0890"
                           xFract="0.35721158"
                           y3="3.00631"
                           yFract="0.67957592"
                           z3="6.18098"
                           zFract="0.36705088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69573"
                           xFract="0.168705"
                           y3="2.69767"
                           yFract="0.60980772"
                           z3="0.09841"
                           zFract="0.00584397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73731"
                           xFract="0.06800579"
                           y3="3.61079"
                           yFract="0.81621812"
                           z3="2.17112"
                           zFract="0.12892964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2121"
                           xFract="0.00506871"
                           y3="2.14426"
                           yFract="0.48470936"
                           z3="12.46608"
                           zFract="0.74028481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20219"
                           xFract="0.39029972"
                           y3="3.10301"
                           yFract="0.70143496"
                           z3="14.72979"
                           zFract="0.8747128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.20617"
                           xFract="0.00239804"
                           y3="2.11036"
                           yFract="0.47704628"
                           z3="8.47918"
                           zFract="0.50352702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16563"
                           xFract="0.17508201"
                           y3="3.56798"
                           yFract="0.80654106"
                           z3="10.43164"
                           zFract="0.61947177"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62225"
                           xFract="0.35021776"
                           y3="4.17635"
                           yFract="0.94406312"
                           z3="4.2750"
                           zFract="0.2538663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92985"
                           xFract="0.86916135"
                           y3="0.8833"
                           yFract="0.19967069"
                           z3="6.40666"
                           zFract="0.38045264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11367"
                           xFract="0.6567293"
                           y3="0.41745"
                           yFract="0.09436519"
                           z3="16.82398"
                           zFract="0.99907403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02795"
                           xFract="0.55636662"
                           y3="1.4100"
                           yFract="0.31873072"
                           z3="2.16381"
                           zFract="0.12849554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.66393"
                           xFract="0.52379699"
                           y3="0.02029"
                           yFract="0.00458714"
                           z3="12.72329"
                           zFract="0.75555895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13856"
                           xFract="0.88692387"
                           y3="0.67896"
                           yFract="0.15347971"
                           z3="14.66942"
                           zFract="0.87112779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09018"
                           xFract="0.48950338"
                           y3="4.17473"
                           yFract="0.94369707"
                           z3="8.37982"
                           zFract="0.49762663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.68617"
                           xFract="0.67467428"
                           y3="1.31667"
                           yFract="0.29763364"
                           z3="10.51953"
                           zFract="0.62469102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76624"
                           xFract="0.37712112"
                           y3="2.00945"
                           yFract="0.45423602"
                           z3="4.20038"
                           zFract="0.24943507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5973"
                           xFract="0.85539499"
                           y3="3.06954"
                           yFract="0.6938696"
                           z3="6.36772"
                           zFract="0.37814023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7507"
                           xFract="0.64595709"
                           y3="2.68287"
                           yFract="0.60646272"
                           z3="0.0655"
                           zFract="0.00388965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91312"
                           xFract="0.58147199"
                           y3="3.56306"
                           yFract="0.80542935"
                           z3="2.19834"
                           zFract="0.13054607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.29899"
                           xFract="0.49827477"
                           y3="2.15862"
                           yFract="0.48795599"
                           z3="12.52949"
                           zFract="0.74405034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67698"
                           xFract="0.86640132"
                           y3="3.02891"
                           yFract="0.68468522"
                           z3="14.74383"
                           zFract="0.87554655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34572"
                           xFract="0.49216786"
                           y3="2.02365"
                           yFract="0.45744606"
                           z3="8.34149"
                           zFract="0.49535045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26737"
                           xFract="0.64883694"
                           y3="3.5455"
                           yFract="0.80145999"
                           z3="10.48079"
                           zFract="0.62239049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s5;s1;s2;s4;s4s11;s5s8;s6;s7s8;s7s8s13s15;s1s10s12;s2s9;s3s6;s4s9;s5s6;s6s19s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98094"
                           xFract="0.86049304"
                           y3="4.18221"
                           yFract="0.94538834"
                           z3="4.19586"
                           zFract="0.24916665"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30439"
                           xFract="0.3528005"
                           y3="0.86217"
                           yFract="0.19489368"
                           z3="6.24055"
                           zFract="0.37058838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.49053"
                           xFract="0.14826193"
                           y3="0.46214"
                           yFract="0.10446678"
                           z3="16.82717"
                           zFract="0.99926347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49692"
                           xFract="0.06155361"
                           y3="1.40529"
                           yFract="0.31766547"
                           z3="2.15472"
                           zFract="0.12795574"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09195"
                           xFract="0.02133142"
                           y3="0.02947"
                           yFract="0.00666171"
                           z3="12.61187"
                           zFract="0.74894239"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52804"
                           xFract="0.39256299"
                           y3="0.8266"
                           yFract="0.18685314"
                           z3="14.74758"
                           zFract="0.87576924"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.43883"
                           xFract="0.0097475"
                           y3="4.31041"
                           yFract="0.97436696"
                           z3="8.4034"
                           zFract="0.49902691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05512"
                           xFract="0.16187687"
                           y3="1.33675"
                           yFract="0.30217214"
                           z3="10.53157"
                           zFract="0.625406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18841"
                           xFract="0.84597325"
                           y3="1.96235"
                           yFract="0.44358961"
                           z3="4.26687"
                           zFract="0.2533835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09715"
                           xFract="0.3577548"
                           y3="2.9970"
                           yFract="0.6774714"
                           z3="6.19184"
                           zFract="0.36769579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69126"
                           xFract="0.16992367"
                           y3="2.70071"
                           yFract="0.61049491"
                           z3="0.10612"
                           zFract="0.00630182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75133"
                           xFract="0.06497748"
                           y3="3.60828"
                           yFract="0.81565073"
                           z3="2.16795"
                           zFract="0.12874139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.19901"
                           xFract="0.00775108"
                           y3="2.14532"
                           yFract="0.48494898"
                           z3="12.4673"
                           zFract="0.74035726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20147"
                           xFract="0.39002879"
                           y3="3.10186"
                           yFract="0.701175"
                           z3="14.72286"
                           zFract="0.87430127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.21291"
                           xFract="0.00276718"
                           y3="2.1253"
                           yFract="0.48042346"
                           z3="8.47968"
                           zFract="0.50355671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16957"
                           xFract="0.17489051"
                           y3="3.57311"
                           yFract="0.80770069"
                           z3="10.42341"
                           zFract="0.61898304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61882"
                           xFract="0.3511718"
                           y3="4.17885"
                           yFract="0.94462824"
                           z3="4.2713"
                           zFract="0.25364658"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94684"
                           xFract="0.87294176"
                           y3="0.88732"
                           yFract="0.20057942"
                           z3="6.39802"
                           zFract="0.37993956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10941"
                           xFract="0.65678711"
                           y3="0.42534"
                           yFract="0.09614873"
                           z3="16.83946"
                           zFract="0.9999933"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02648"
                           xFract="0.5559466"
                           y3="1.40883"
                           yFract="0.31846624"
                           z3="2.15185"
                           zFract="0.12778531"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.67515"
                           xFract="0.52670892"
                           y3="0.02662"
                           yFract="0.00601804"
                           z3="12.73038"
                           zFract="0.75597998"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14439"
                           xFract="0.88825958"
                           y3="0.68068"
                           yFract="0.15386852"
                           z3="14.65623"
                           zFract="0.87034452"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08784"
                           xFract="0.48931768"
                           y3="4.17714"
                           yFract="0.94424185"
                           z3="8.39418"
                           zFract="0.49847939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.67804"
                           xFract="0.6731008"
                           y3="1.31683"
                           yFract="0.2976698"
                           z3="10.51984"
                           zFract="0.62470943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77011"
                           xFract="0.37855688"
                           y3="2.01545"
                           yFract="0.45559232"
                           z3="4.19976"
                           zFract="0.24939825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60284"
                           xFract="0.85492091"
                           y3="3.05575"
                           yFract="0.69075238"
                           z3="6.37262"
                           zFract="0.37843121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75616"
                           xFract="0.64760353"
                           y3="2.68798"
                           yFract="0.60761784"
                           z3="0.07337"
                           zFract="0.004357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90505"
                           xFract="0.57948301"
                           y3="3.55944"
                           yFract="0.80461105"
                           z3="2.19517"
                           zFract="0.13035782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.30697"
                           xFract="0.49966404"
                           y3="2.15709"
                           yFract="0.48761014"
                           z3="12.53664"
                           zFract="0.74447494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.6761"
                           xFract="0.86438221"
                           y3="3.01257"
                           yFract="0.68099156"
                           z3="14.73232"
                           zFract="0.87486304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33884"
                           xFract="0.48951782"
                           y3="2.01212"
                           yFract="0.4548397"
                           z3="8.34416"
                           zFract="0.495509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26539"
                           xFract="0.64894099"
                           y3="3.54985"
                           yFract="0.80244331"
                           z3="10.47914"
                           zFract="0.6222925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s5;s1;s2;s4;s4s11;s5s8;s6;s7s8;s7s8s13s15;s1s10s12;s2s9;s3s6;s4s9;s5s6;s6s19s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96724"
                           xFract="0.85885655"
                           y3="4.19146"
                           yFract="0.9474793"
                           z3="4.2071"
                           zFract="0.24983413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30187"
                           xFract="0.35222127"
                           y3="0.86141"
                           yFract="0.19472188"
                           z3="6.24393"
                           zFract="0.3707891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.49498"
                           xFract="0.15122178"
                           y3="0.48062"
                           yFract="0.10864418"
                           z3="16.82464"
                           zFract="0.99911323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49816"
                           xFract="0.06026538"
                           y3="1.39604"
                           yFract="0.31557451"
                           z3="2.1543"
                           zFract="0.1279308"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10659"
                           xFract="0.02335877"
                           y3="0.02205"
                           yFract="0.00498442"
                           z3="12.60491"
                           zFract="0.74852908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53772"
                           xFract="0.39425342"
                           y3="0.82479"
                           yFract="0.18644399"
                           z3="14.73443"
                           zFract="0.87498834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.45621"
                           xFract="0.0046373"
                           y3="4.2953"
                           yFract="0.97095134"
                           z3="8.40285"
                           zFract="0.49899425"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04163"
                           xFract="0.15841544"
                           y3="1.32949"
                           yFract="0.30053101"
                           z3="10.52929"
                           zFract="0.62527061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18326"
                           xFract="0.84593933"
                           y3="1.97097"
                           yFract="0.44553816"
                           z3="4.27172"
                           zFract="0.25367152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10496"
                           xFract="0.35830492"
                           y3="2.98834"
                           yFract="0.67551381"
                           z3="6.20429"
                           zFract="0.36843512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68772"
                           xFract="0.17094671"
                           y3="2.70363"
                           yFract="0.61115498"
                           z3="0.11354"
                           zFract="0.00674245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76524"
                           xFract="0.06194922"
                           y3="3.60558"
                           yFract="0.8150404"
                           z3="2.16446"
                           zFract="0.12853414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.18607"
                           xFract="0.01051371"
                           y3="2.14735"
                           yFract="0.48540786"
                           z3="12.46983"
                           zFract="0.7405075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20043"
                           xFract="0.38956185"
                           y3="3.09953"
                           yFract="0.70064831"
                           z3="14.71598"
                           zFract="0.87389271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.21986"
                           xFract="0.00303644"
                           y3="2.13972"
                           yFract="0.4836831"
                           z3="8.47974"
                           zFract="0.50356028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17425"
                           xFract="0.1745971"
                           y3="3.57862"
                           yFract="0.80894622"
                           z3="10.41615"
                           zFract="0.61855191"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61491"
                           xFract="0.35221641"
                           y3="4.18132"
                           yFract="0.94518659"
                           z3="4.26637"
                           zFract="0.25335381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96327"
                           xFract="0.87653229"
                           y3="0.89063"
                           yFract="0.20132764"
                           z3="6.38913"
                           zFract="0.37941164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10454"
                           xFract="0.65680688"
                           y3="0.43395"
                           yFract="0.09809501"
                           z3="0.0158"
                           zFract="0.00093827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02551"
                           xFract="0.55550466"
                           y3="1.4066"
                           yFract="0.31796215"
                           z3="2.13949"
                           zFract="0.12705132"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.68607"
                           xFract="0.52951352"
                           y3="0.03252"
                           yFract="0.00735173"
                           z3="12.73638"
                           zFract="0.75633628"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14986"
                           xFract="0.88974296"
                           y3="0.68433"
                           yFract="0.1546936"
                           z3="14.64337"
                           zFract="0.86958084"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0858"
                           xFract="0.48932747"
                           y3="4.18076"
                           yFract="0.94506015"
                           z3="8.40805"
                           zFract="0.49930304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.66905"
                           xFract="0.67139061"
                           y3="1.31727"
                           yFract="0.29776926"
                           z3="10.51977"
                           zFract="0.62470527"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77326"
                           xFract="0.37981213"
                           y3="2.0211"
                           yFract="0.4568695"
                           z3="4.19832"
                           zFract="0.24931274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60864"
                           xFract="0.85446947"
                           y3="3.04171"
                           yFract="0.68757864"
                           z3="6.37738"
                           zFract="0.37871388"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7622"
                           xFract="0.64931377"
                           y3="2.69265"
                           yFract="0.60867349"
                           z3="0.08107"
                           zFract="0.00481426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89538"
                           xFract="0.57724072"
                           y3="3.55635"
                           yFract="0.80391255"
                           z3="2.1914"
                           zFract="0.13013394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.31557"
                           xFract="0.50123459"
                           y3="2.15609"
                           yFract="0.48738409"
                           z3="12.54446"
                           zFract="0.74493932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67679"
                           xFract="0.86259021"
                           y3="2.99552"
                           yFract="0.67713741"
                           z3="14.72024"
                           zFract="0.87414569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33226"
                           xFract="0.4869751"
                           y3="2.00102"
                           yFract="0.45233055"
                           z3="8.34753"
                           zFract="0.49570913"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2645"
                           xFract="0.64924599"
                           y3="3.55409"
                           yFract="0.80340176"
                           z3="10.47767"
                           zFract="0.62220521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s4;s4s11;s5s8;s6;s7s8;s7s8s13s15;s1s10s12;s2s9;;s4s9s19;s5s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s19s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14;s2s8s10s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9538"
                           xFract="0.85735572"
                           y3="4.20146"
                           yFract="0.9497398"
                           z3="4.21907"
                           zFract="0.25054495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30004"
                           xFract="0.35167879"
                           y3="0.85978"
                           yFract="0.19435342"
                           z3="6.24806"
                           zFract="0.37103435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.49947"
                           xFract="0.15416348"
                           y3="0.49887"
                           yFract="0.11276959"
                           z3="16.82264"
                           zFract="0.99899446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49978"
                           xFract="0.05886094"
                           y3="1.38642"
                           yFract="0.31339991"
                           z3="2.15402"
                           zFract="0.12791417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12171"
                           xFract="0.02534333"
                           y3="0.01342"
                           yFract="0.00303362"
                           z3="12.59753"
                           zFract="0.74809083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54744"
                           xFract="0.39597541"
                           y3="0.82319"
                           yFract="0.18608231"
                           z3="14.72107"
                           zFract="0.87419497"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.63397"
                           xFract="0.9994437"
                           y3="4.28051"
                           yFract="0.96760919"
                           z3="8.40265"
                           zFract="0.49898237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02866"
                           xFract="0.15504337"
                           y3="1.32212"
                           yFract="0.29886502"
                           z3="10.52626"
                           zFract="0.62509068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17914"
                           xFract="0.84609915"
                           y3="1.97952"
                           yFract="0.44747088"
                           z3="4.27626"
                           zFract="0.25394112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11238"
                           xFract="0.3588759"
                           y3="2.98054"
                           yFract="0.67375062"
                           z3="6.21817"
                           zFract="0.36925937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68511"
                           xFract="0.1717809"
                           y3="2.70649"
                           yFract="0.61180148"
                           z3="0.12058"
                           zFract="0.00716051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77895"
                           xFract="0.05894203"
                           y3="3.60272"
                           yFract="0.81439389"
                           z3="2.16074"
                           zFract="0.12831323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.17332"
                           xFract="0.01334992"
                           y3="2.15036"
                           yFract="0.48608828"
                           z3="12.47357"
                           zFract="0.74072959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19911"
                           xFract="0.38890785"
                           y3="3.09603"
                           yFract="0.69985713"
                           z3="14.7093"
                           zFract="0.87349603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.22697"
                           xFract="0.00318961"
                           y3="2.15339"
                           yFract="0.4867732"
                           z3="8.47931"
                           zFract="0.50353474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17967"
                           xFract="0.17419273"
                           y3="3.58443"
                           yFract="0.81025957"
                           z3="10.41001"
                           zFract="0.61818729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6106"
                           xFract="0.35333481"
                           y3="4.18375"
                           yFract="0.94573589"
                           z3="4.26034"
                           zFract="0.25299573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97896"
                           xFract="0.87989205"
                           y3="0.89318"
                           yFract="0.20190408"
                           z3="6.38014"
                           zFract="0.37887778"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09922"
                           xFract="0.65681202"
                           y3="0.44321"
                           yFract="0.10018823"
                           z3="0.0319"
                           zFract="0.00189435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02502"
                           xFract="0.55503576"
                           y3="1.4033"
                           yFract="0.31721619"
                           z3="2.12692"
                           zFract="0.12630487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.6967"
                           xFract="0.53220483"
                           y3="0.03792"
                           yFract="0.0085724"
                           z3="12.74112"
                           zFract="0.75661776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15501"
                           xFract="0.89136261"
                           y3="0.68974"
                           yFract="0.15591653"
                           z3="14.63106"
                           zFract="0.86884983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08407"
                           xFract="0.48953584"
                           y3="4.1856"
                           yFract="0.94615423"
                           z3="8.42126"
                           zFract="0.5000875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.65924"
                           xFract="0.66955944"
                           y3="1.31806"
                           yFract="0.29794784"
                           z3="10.51937"
                           zFract="0.62468152"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77564"
                           xFract="0.38087143"
                           y3="2.02635"
                           yFract="0.45805627"
                           z3="4.19608"
                           zFract="0.24917972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61466"
                           xFract="0.85404641"
                           y3="3.02754"
                           yFract="0.68437551"
                           z3="6.38198"
                           zFract="0.37898705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.76883"
                           xFract="0.65110335"
                           y3="2.6970"
                           yFract="0.60965681"
                           z3="0.08841"
                           zFract="0.00525013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88415"
                           xFract="0.57475294"
                           y3="3.55379"
                           yFract="0.80333386"
                           z3="2.18718"
                           zFract="0.12988334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.32474"
                           xFract="0.50298003"
                           y3="2.15565"
                           yFract="0.48728463"
                           z3="12.55282"
                           zFract="0.74543577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.67901"
                           xFract="0.86104009"
                           y3="2.97796"
                           yFract="0.67316798"
                           z3="14.70771"
                           zFract="0.8734016"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.32595"
                           xFract="0.48454063"
                           y3="1.99041"
                           yFract="0.44993216"
                           z3="8.35162"
                           zFract="0.49595201"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26465"
                           xFract="0.64972971"
                           y3="3.55811"
                           yFract="0.80431048"
                           z3="10.47647"
                           zFract="0.62213395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s4;s4s11;s5s8;s6;s8;s8s13s15;s1s10s12;s2s9;;s4s9s19;s5s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94076"
                           xFract="0.85600328"
                           y3="4.21208"
                           yFract="0.95214044"
                           z3="4.23158"
                           zFract="0.25128785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29904"
                           xFract="0.35118916"
                           y3="0.85718"
                           yFract="0.19376569"
                           z3="6.25282"
                           zFract="0.37131702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50398"
                           xFract="0.1570684"
                           y3="0.51676"
                           yFract="0.11681363"
                           z3="16.82109"
                           zFract="0.99890241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50182"
                           xFract="0.05734037"
                           y3="1.3765"
                           yFract="0.3111575"
                           z3="2.15393"
                           zFract="0.12790883"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13723"
                           xFract="0.0272796"
                           y3="0.00367"
                           yFract="0.00082963"
                           z3="12.58977"
                           zFract="0.74763001"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55705"
                           xFract="0.39768943"
                           y3="0.82171"
                           yFract="0.18574776"
                           z3="14.70771"
                           zFract="0.8734016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61546"
                           xFract="0.99420722"
                           y3="4.26624"
                           yFract="0.96438345"
                           z3="8.40279"
                           zFract="0.49899068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01629"
                           xFract="0.15179216"
                           y3="1.31478"
                           yFract="0.29720581"
                           z3="10.52251"
                           zFract="0.62486799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17608"
                           xFract="0.84645517"
                           y3="1.98797"
                           yFract="0.449381"
                           z3="4.28036"
                           zFract="0.25418459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11938"
                           xFract="0.35948447"
                           y3="2.9738"
                           yFract="0.67222704"
                           z3="6.23331"
                           zFract="0.37015844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68343"
                           xFract="0.17243191"
                           y3="2.70934"
                           yFract="0.61244573"
                           z3="0.12714"
                           zFract="0.00755007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7924"
                           xFract="0.05596879"
                           y3="3.59971"
                           yFract="0.81371348"
                           z3="2.15684"
                           zFract="0.12808163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.16081"
                           xFract="0.01624539"
                           y3="2.15431"
                           yFract="0.48698118"
                           z3="12.47842"
                           zFract="0.74101761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19756"
                           xFract="0.38807772"
                           y3="3.09137"
                           yFract="0.69880374"
                           z3="14.70292"
                           zFract="0.87311716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.23418"
                           xFract="0.00321469"
                           y3="2.1661"
                           yFract="0.48964629"
                           z3="8.47833"
                           zFract="0.50347655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.18578"
                           xFract="0.17367928"
                           y3="3.59047"
                           yFract="0.81162491"
                           z3="10.40511"
                           zFract="0.61789631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6060"
                           xFract="0.35449981"
                           y3="4.18609"
                           yFract="0.94626485"
                           z3="4.25334"
                           zFract="0.25258004"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99372"
                           xFract="0.88297707"
                           y3="0.89491"
                           yFract="0.20229514"
                           z3="6.37122"
                           zFract="0.37834808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09358"
                           xFract="0.65681895"
                           y3="0.45304"
                           yFract="0.1024103"
                           z3="0.04795"
                           zFract="0.00284746"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02495"
                           xFract="0.55453039"
                           y3="1.39895"
                           yFract="0.31623287"
                           z3="2.11435"
                           zFract="0.12555841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.70704"
                           xFract="0.53477608"
                           y3="0.04276"
                           yFract="0.00966649"
                           z3="12.74447"
                           zFract="0.7568167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15987"
                           xFract="0.89310634"
                           y3="0.69675"
                           yFract="0.15750114"
                           z3="14.61948"
                           zFract="0.86816216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08264"
                           xFract="0.48994082"
                           y3="4.19166"
                           yFract="0.9475241"
                           z3="8.43364"
                           zFract="0.50082268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64868"
                           xFract="0.66762328"
                           y3="1.31922"
                           yFract="0.29821006"
                           z3="10.51871"
                           zFract="0.62464233"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77721"
                           xFract="0.38172017"
                           y3="2.03114"
                           yFract="0.45913905"
                           z3="4.19308"
                           zFract="0.24900156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62085"
                           xFract="0.85365663"
                           y3="3.01337"
                           yFract="0.68117239"
                           z3="6.38637"
                           zFract="0.37924774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.77604"
                           xFract="0.65298387"
                           y3="2.70115"
                           yFract="0.61059492"
                           z3="0.09521"
                           zFract="0.00565394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87142"
                           xFract="0.57203141"
                           y3="3.55176"
                           yFract="0.80287498"
                           z3="2.18262"
                           zFract="0.12961255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.33443"
                           xFract="0.50489168"
                           y3="2.15578"
                           yFract="0.48731402"
                           z3="12.56156"
                           zFract="0.74595479"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.68271"
                           xFract="0.85974918"
                           y3="2.96013"
                           yFract="0.66913751"
                           z3="14.69485"
                           zFract="0.87263793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.31986"
                           xFract="0.482208"
                           y3="1.98032"
                           yFract="0.44765131"
                           z3="8.35645"
                           zFract="0.49623883"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26576"
                           xFract="0.65036407"
                           y3="3.5618"
                           yFract="0.8051446"
                           z3="10.47563"
                           zFract="0.62208407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s4;s4s11;s5s8;s6;s8;s8s13s15;s1s10s12;s9;;s4s9s19;s5s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s12s17s20s25s27;s5s6s8s13s14s21s24;s6s14s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92825"
                           xFract="0.85480997"
                           y3="4.22319"
                           yFract="0.95465185"
                           z3="4.24445"
                           zFract="0.25205212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29896"
                           xFract="0.3507587"
                           y3="0.85351"
                           yFract="0.19293609"
                           z3="6.2581"
                           zFract="0.37163057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50845"
                           xFract="0.15990897"
                           y3="0.53415"
                           yFract="0.12074463"
                           z3="16.81992"
                           zFract="0.99883293"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50428"
                           xFract="0.05571724"
                           y3="1.3664"
                           yFract="0.30887439"
                           z3="2.15407"
                           zFract="0.12791714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.40105"
                           xFract="0.02915806"
                           y3="4.41671"
                           yFract="0.99839606"
                           z3="12.58172"
                           zFract="0.74715197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5664"
                           xFract="0.39935708"
                           y3="0.82027"
                           yFract="0.18542225"
                           z3="14.69457"
                           zFract="0.8726213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59655"
                           xFract="0.98897043"
                           y3="4.25266"
                           yFract="0.96131369"
                           z3="8.40324"
                           zFract="0.49901741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.00459"
                           xFract="0.14868906"
                           y3="1.30759"
                           yFract="0.29558051"
                           z3="10.51808"
                           zFract="0.62460491"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17408"
                           xFract="0.84700514"
                           y3="1.9963"
                           yFract="0.451264"
                           z3="4.28391"
                           zFract="0.25439541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12592"
                           xFract="0.36013861"
                           y3="2.96826"
                           yFract="0.67097473"
                           z3="6.2495"
                           zFract="0.37111986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68266"
                           xFract="0.17291155"
                           y3="2.71225"
                           yFract="0.61310353"
                           z3="0.13318"
                           zFract="0.00790875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80552"
                           xFract="0.0530432"
                           y3="3.59655"
                           yFract="0.81299916"
                           z3="2.15285"
                           zFract="0.12784469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.14857"
                           xFract="0.01918746"
                           y3="2.15914"
                           yFract="0.488073"
                           z3="12.48426"
                           zFract="0.74136441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19583"
                           xFract="0.38708915"
                           y3="3.08562"
                           yFract="0.69750395"
                           z3="14.69696"
                           zFract="0.87276323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.24142"
                           xFract="0.00310166"
                           y3="2.17764"
                           yFract="0.4922549"
                           z3="8.4768"
                           zFract="0.50338569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.19253"
                           xFract="0.17305297"
                           y3="3.59662"
                           yFract="0.81301512"
                           z3="10.40157"
                           zFract="0.61768609"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60121"
                           xFract="0.35569296"
                           y3="4.18835"
                           yFract="0.94677572"
                           z3="4.24551"
                           zFract="0.25211506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.0074"
                           xFract="0.88575234"
                           y3="0.89577"
                           yFract="0.20248955"
                           z3="6.36253"
                           zFract="0.37783203"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08778"
                           xFract="0.65684993"
                           y3="0.46336"
                           yFract="0.10474314"
                           z3="0.0637"
                           zFract="0.00378276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02524"
                           xFract="0.55398248"
                           y3="1.3936"
                           yFract="0.31502351"
                           z3="2.10202"
                           zFract="0.12482621"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.71711"
                           xFract="0.53722666"
                           y3="0.0470"
                           yFract="0.01062494"
                           z3="12.74629"
                           zFract="0.75692478"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1645"
                           xFract="0.89495875"
                           y3="0.70512"
                           yFract="0.15939318"
                           z3="14.60882"
                           zFract="0.86752913"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0815"
                           xFract="0.49053595"
                           y3="4.1989"
                           yFract="0.9491607"
                           z3="8.44503"
                           zFract="0.50149906"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63747"
                           xFract="0.66560959"
                           y3="1.32082"
                           yFract="0.29857173"
                           z3="10.51786"
                           zFract="0.62459185"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77793"
                           xFract="0.38234713"
                           y3="2.03544"
                           yFract="0.46011106"
                           z3="4.18938"
                           zFract="0.24878184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62717"
                           xFract="0.85330812"
                           y3="2.99934"
                           yFract="0.67800091"
                           z3="6.39053"
                           zFract="0.37949478"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7838"
                           xFract="0.65496528"
                           y3="2.70524"
                           yFract="0.61151947"
                           z3="0.10132"
                           zFract="0.00601678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8573"
                           xFract="0.56909315"
                           y3="3.55022"
                           yFract="0.80252686"
                           z3="2.17787"
                           zFract="0.12933048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.34453"
                           xFract="0.50694915"
                           y3="2.15649"
                           yFract="0.48747452"
                           z3="12.57051"
                           zFract="0.74648627"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.68783"
                           xFract="0.85873513"
                           y3="2.94229"
                           yFract="0.66510478"
                           z3="14.68181"
                           zFract="0.87186356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.31395"
                           xFract="0.4799739"
                           y3="1.97079"
                           yFract="0.44549706"
                           z3="8.36203"
                           zFract="0.49657019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26775"
                           xFract="0.65112211"
                           y3="3.56506"
                           yFract="0.80588153"
                           z3="10.47523"
                           zFract="0.62206031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6;s8;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s12s17s20s25s27;s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9164"
                           xFract="0.85378316"
                           y3="4.23463"
                           yFract="0.95723786"
                           z3="4.25743"
                           zFract="0.25282292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29989"
                           xFract="0.35039824"
                           y3="0.84871"
                           yFract="0.19185105"
                           z3="6.26378"
                           zFract="0.37196787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51286"
                           xFract="0.16266659"
                           y3="0.55091"
                           yFract="0.12453323"
                           z3="16.81905"
                           zFract="0.99878127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50716"
                           xFract="0.05399945"
                           y3="1.35619"
                           yFract="0.30656642"
                           z3="2.15447"
                           zFract="0.12794089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.38505"
                           xFract="0.03097582"
                           y3="4.40508"
                           yFract="0.99576711"
                           z3="12.57344"
                           zFract="0.74666027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57535"
                           xFract="0.40093964"
                           y3="0.81877"
                           yFract="0.18508318"
                           z3="14.68183"
                           zFract="0.87186475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57735"
                           xFract="0.98377406"
                           y3="4.23994"
                           yFract="0.95843833"
                           z3="8.40396"
                           zFract="0.49906016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00639"
                           xFract="0.14575969"
                           y3="1.30069"
                           yFract="0.29402077"
                           z3="10.51304"
                           zFract="0.62430562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17313"
                           xFract="0.84774371"
                           y3="2.00448"
                           yFract="0.45311309"
                           z3="4.2868"
                           zFract="0.25456703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13202"
                           xFract="0.36085807"
                           y3="2.96406"
                           yFract="0.67002532"
                           z3="6.26653"
                           zFract="0.37213117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68278"
                           xFract="0.17322714"
                           y3="2.71525"
                           yFract="0.61378168"
                           z3="0.13861"
                           zFract="0.00823121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81827"
                           xFract="0.05017648"
                           y3="3.59327"
                           yFract="0.81225771"
                           z3="2.14884"
                           zFract="0.12760656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.13661"
                           xFract="0.02216401"
                           y3="2.16476"
                           yFract="0.4893434"
                           z3="12.49095"
                           zFract="0.74176169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19399"
                           xFract="0.3859615"
                           y3="3.07883"
                           yFract="0.69596908"
                           z3="14.69149"
                           zFract="0.8724384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.24861"
                           xFract="0.00284923"
                           y3="2.18786"
                           yFract="0.49456513"
                           z3="8.47472"
                           zFract="0.50326217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.19987"
                           xFract="0.17231568"
                           y3="3.60281"
                           yFract="0.81441436"
                           z3="10.39944"
                           zFract="0.61755961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59634"
                           xFract="0.3568916"
                           y3="4.19052"
                           yFract="0.94726625"
                           z3="4.23701"
                           zFract="0.2516103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.01985"
                           xFract="0.88818961"
                           y3="0.89577"
                           yFract="0.20248955"
                           z3="6.35426"
                           zFract="0.37734092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08196"
                           xFract="0.65691769"
                           y3="0.47404"
                           yFract="0.10715735"
                           z3="0.07888"
                           zFract="0.0046842"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02581"
                           xFract="0.55338314"
                           y3="1.38731"
                           yFract="0.31360165"
                           z3="2.09016"
                           zFract="0.12412191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.72695"
                           xFract="0.53955648"
                           y3="0.05057"
                           yFract="0.01143194"
                           z3="12.74648"
                           zFract="0.75693606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16896"
                           xFract="0.8969056"
                           y3="0.71462"
                           yFract="0.16154066"
                           z3="14.5992"
                           zFract="0.86695785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08062"
                           xFract="0.49130857"
                           y3="4.20726"
                           yFract="0.95105047"
                           z3="8.45532"
                           zFract="0.50211012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.6257"
                           xFract="0.66353714"
                           y3="1.32287"
                           yFract="0.29903513"
                           z3="10.51689"
                           zFract="0.62453425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77781"
                           xFract="0.382752"
                           y3="2.03923"
                           yFract="0.46096779"
                           z3="4.18508"
                           zFract="0.24852649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63355"
                           xFract="0.85299848"
                           y3="2.98555"
                           yFract="0.67488368"
                           z3="6.39444"
                           zFract="0.37972697"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79207"
                           xFract="0.65705557"
                           y3="2.70941"
                           yFract="0.6124621"
                           z3="0.10658"
                           zFract="0.00632914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84191"
                           xFract="0.56595714"
                           y3="3.54913"
                           yFract="0.80228046"
                           z3="2.17303"
                           zFract="0.12904306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.35497"
                           xFract="0.50913535"
                           y3="2.15775"
                           yFract="0.48775934"
                           z3="12.57951"
                           zFract="0.74702073"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.69426"
                           xFract="0.85800578"
                           y3="2.9247"
                           yFract="0.66112856"
                           z3="14.66871"
                           zFract="0.87108563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.3082"
                           xFract="0.47784007"
                           y3="1.96187"
                           yFract="0.44348069"
                           z3="8.36833"
                           zFract="0.49694431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27051"
                           xFract="0.65197098"
                           y3="3.56779"
                           yFract="0.80649864"
                           z3="10.47535"
                           zFract="0.62206744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6;s8;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90534"
                           xFract="0.85292796"
                           y3="4.24622"
                           yFract="0.95985778"
                           z3="4.27031"
                           zFract="0.25358779"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30188"
                           xFract="0.35011757"
                           y3="0.84278"
                           yFract="0.19051057"
                           z3="6.26974"
                           zFract="0.37232179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51717"
                           xFract="0.165321"
                           y3="0.56693"
                           yFract="0.12815455"
                           z3="16.81839"
                           zFract="0.99874208"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51046"
                           xFract="0.05219831"
                           y3="1.34597"
                           yFract="0.30425619"
                           z3="2.15514"
                           zFract="0.12798068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.36899"
                           xFract="0.0327262"
                           y3="4.39275"
                           yFract="0.99297992"
                           z3="12.56504"
                           zFract="0.74616144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58377"
                           xFract="0.40240035"
                           y3="0.81711"
                           yFract="0.18470794"
                           z3="14.6697"
                           zFract="0.87114442"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55801"
                           xFract="0.97866332"
                           y3="4.22822"
                           yFract="0.95578902"
                           z3="8.40492"
                           zFract="0.49911717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01664"
                           xFract="0.14301957"
                           y3="1.2942"
                           yFract="0.2925537"
                           z3="10.50748"
                           zFract="0.62397545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17319"
                           xFract="0.84866191"
                           y3="2.0125"
                           yFract="0.45492601"
                           z3="4.28895"
                           zFract="0.2546947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13768"
                           xFract="0.36165076"
                           y3="2.96127"
                           yFract="0.66939464"
                           z3="6.28419"
                           zFract="0.37317989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68372"
                           xFract="0.17339689"
                           y3="2.71838"
                           yFract="0.61448922"
                           z3="0.14338"
                           zFract="0.00851447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83059"
                           xFract="0.0473815"
                           y3="3.58988"
                           yFract="0.8114914"
                           z3="2.14488"
                           zFract="0.1273714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.12494"
                           xFract="0.0251629"
                           y3="2.17108"
                           yFract="0.49077204"
                           z3="12.49832"
                           zFract="0.74219935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19213"
                           xFract="0.38472596"
                           y3="3.07112"
                           yFract="0.69422623"
                           z3="14.68661"
                           zFract="0.8721486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.25567"
                           xFract="0.00245836"
                           y3="2.19663"
                           yFract="0.49654759"
                           z3="8.47209"
                           zFract="0.50310599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.20769"
                           xFract="0.17147539"
                           y3="3.60892"
                           yFract="0.81579553"
                           z3="10.39874"
                           zFract="0.61751804"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5915"
                           xFract="0.35807306"
                           y3="4.19259"
                           yFract="0.94773417"
                           z3="4.22799"
                           zFract="0.25107466"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.03092"
                           xFract="0.89025952"
                           y3="0.89491"
                           yFract="0.20229515"
                           z3="6.34656"
                           zFract="0.37688367"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07628"
                           xFract="0.65703998"
                           y3="0.48496"
                           yFract="0.10962581"
                           z3="0.09325"
                           zFract="0.00553755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02656"
                           xFract="0.55272409"
                           y3="1.38018"
                           yFract="0.31198992"
                           z3="2.07901"
                           zFract="0.12345978"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73659"
                           xFract="0.54176917"
                           y3="0.05345"
                           yFract="0.01208297"
                           z3="12.74497"
                           zFract="0.75684639"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17332"
                           xFract="0.89893572"
                           y3="0.72503"
                           yFract="0.16389384"
                           z3="14.59072"
                           zFract="0.86645428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07993"
                           xFract="0.4922348"
                           y3="4.21665"
                           yFract="0.95317308"
                           z3="8.46442"
                           zFract="0.50265052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61349"
                           xFract="0.66143281"
                           y3="1.3254"
                           yFract="0.29960704"
                           z3="10.51586"
                           zFract="0.62447308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77686"
                           xFract="0.38293562"
                           y3="2.0425"
                           yFract="0.46170697"
                           z3="4.1803"
                           zFract="0.24824264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63995"
                           xFract="0.85273458"
                           y3="2.97213"
                           yFract="0.6718501"
                           z3="6.39808"
                           zFract="0.37994313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.80077"
                           xFract="0.65925151"
                           y3="2.71377"
                           yFract="0.61344767"
                           z3="0.11085"
                           zFract="0.00658271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82541"
                           xFract="0.56264564"
                           y3="3.54841"
                           yFract="0.8021177"
                           z3="2.16823"
                           zFract="0.12875802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.36564"
                           xFract="0.51142873"
                           y3="2.15956"
                           yFract="0.4881685"
                           z3="12.58838"
                           zFract="0.74754746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.70192"
                           xFract="0.85757487"
                           y3="2.90762"
                           yFract="0.65726764"
                           z3="14.65572"
                           zFract="0.87031423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.30255"
                           xFract="0.47579928"
                           y3="1.9536"
                           yFract="0.44161126"
                           z3="8.37532"
                           zFract="0.49735941"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27391"
                           xFract="0.65287732"
                           y3="3.56992"
                           yFract="0.80698013"
                           z3="10.47605"
                           zFract="0.62210901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6;s8;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89519"
                           xFract="0.85224639"
                           y3="4.25777"
                           yFract="0.96246865"
                           z3="4.28286"
                           zFract="0.25433305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30497"
                           xFract="0.34992113"
                           y3="0.83569"
                           yFract="0.18890788"
                           z3="6.27588"
                           zFract="0.37268641"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52134"
                           xFract="0.16785306"
                           y3="0.58211"
                           yFract="0.13158599"
                           z3="16.81788"
                           zFract="0.99871179"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51417"
                           xFract="0.05032594"
                           y3="1.33583"
                           yFract="0.30196405"
                           z3="2.1561"
                           zFract="0.12803769"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.3530"
                           xFract="0.03440298"
                           y3="4.37989"
                           yFract="0.99007292"
                           z3="12.55659"
                           zFract="0.74565965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59152"
                           xFract="0.40370052"
                           y3="0.81519"
                           yFract="0.18427392"
                           z3="14.65834"
                           zFract="0.87046982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53865"
                           xFract="0.97367638"
                           y3="4.21763"
                           yFract="0.95339515"
                           z3="8.40606"
                           zFract="0.49918487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02614"
                           xFract="0.14048843"
                           y3="1.28826"
                           yFract="0.29121096"
                           z3="10.50147"
                           zFract="0.62361855"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17421"
                           xFract="0.84974884"
                           y3="2.02035"
                           yFract="0.4567005"
                           z3="4.29028"
                           zFract="0.25477368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1429"
                           xFract="0.36252006"
                           y3="2.95992"
                           yFract="0.66908948"
                           z3="6.30228"
                           zFract="0.37425415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68544"
                           xFract="0.17343428"
                           y3="2.72169"
                           yFract="0.61523744"
                           z3="0.14745"
                           zFract="0.00875616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84247"
                           xFract="0.04466022"
                           y3="3.58638"
                           yFract="0.81070022"
                           z3="2.14105"
                           zFract="0.12714396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.11355"
                           xFract="0.02817367"
                           y3="2.17799"
                           yFract="0.49233405"
                           z3="12.50621"
                           zFract="0.74266789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19032"
                           xFract="0.38340639"
                           y3="3.06258"
                           yFract="0.69229576"
                           z3="14.68236"
                           zFract="0.87189622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.26249"
                           xFract="0.00194268"
                           y3="2.20388"
                           yFract="0.49818645"
                           z3="8.46898"
                           zFract="0.50292131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.21591"
                           xFract="0.17053757"
                           y3="3.61486"
                           yFract="0.81713826"
                           z3="10.39947"
                           zFract="0.61756139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58679"
                           xFract="0.35922003"
                           y3="4.19458"
                           yFract="0.94818401"
                           z3="4.21858"
                           zFract="0.25051585"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04054"
                           xFract="0.89195177"
                           y3="0.89322"
                           yFract="0.20191313"
                           z3="6.3396"
                           zFract="0.37647036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07089"
                           xFract="0.6572326"
                           y3="0.4960"
                           yFract="0.1121214"
                           z3="0.10659"
                           zFract="0.00632973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02737"
                           xFract="0.55199429"
                           y3="1.37232"
                           yFract="0.31021317"
                           z3="2.06879"
                           zFract="0.12285288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74608"
                           xFract="0.54386885"
                           y3="0.05559"
                           yFract="0.01256672"
                           z3="12.74172"
                           zFract="0.75665339"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17761"
                           xFract="0.90102448"
                           y3="0.73608"
                           yFract="0.16639169"
                           z3="14.58346"
                           zFract="0.86602315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07938"
                           xFract="0.49329581"
                           y3="4.22699"
                           yFract="0.95551044"
                           z3="8.47227"
                           zFract="0.50311668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60096"
                           xFract="0.65932234"
                           y3="1.32843"
                           yFract="0.30029196"
                           z3="10.51485"
                           zFract="0.6244131"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7751"
                           xFract="0.38290189"
                           y3="2.04525"
                           yFract="0.46232861"
                           z3="4.17515"
                           zFract="0.24793681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64629"
                           xFract="0.85251205"
                           y3="2.95918"
                           yFract="0.66892275"
                           z3="6.40143"
                           zFract="0.38014206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.80985"
                           xFract="0.66155688"
                           y3="2.71844"
                           yFract="0.61450333"
                           z3="0.11404"
                           zFract="0.00677214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.80794"
                           xFract="0.55917816"
                           y3="3.54799"
                           yFract="0.80202275"
                           z3="2.16355"
                           zFract="0.1284801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.37645"
                           xFract="0.51380491"
                           y3="2.16186"
                           yFract="0.48868841"
                           z3="12.59699"
                           zFract="0.74805876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7107"
                           xFract="0.85744799"
                           y3="2.89129"
                           yFract="0.65357624"
                           z3="14.64297"
                           zFract="0.86955709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29697"
                           xFract="0.47384679"
                           y3="1.94599"
                           yFract="0.43989102"
                           z3="8.38297"
                           zFract="0.49781369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2778"
                           xFract="0.65380499"
                           y3="3.57139"
                           yFract="0.80731242"
                           z3="10.47738"
                           zFract="0.62218799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s8;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s8s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88604"
                           xFract="0.85173459"
                           y3="4.26909"
                           yFract="0.96502753"
                           z3="4.29483"
                           zFract="0.25504388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30918"
                           xFract="0.34981963"
                           y3="0.8275"
                           yFract="0.18705653"
                           z3="6.2821"
                           zFract="0.37305578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52533"
                           xFract="0.1702459"
                           y3="0.59637"
                           yFract="0.13480946"
                           z3="16.81746"
                           zFract="0.99868685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51828"
                           xFract="0.04839336"
                           y3="1.32585"
                           yFract="0.29970807"
                           z3="2.15736"
                           zFract="0.12811251"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.33719"
                           xFract="0.03600835"
                           y3="4.36671"
                           yFract="0.98709359"
                           z3="12.54821"
                           zFract="0.74516201"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59851"
                           xFract="0.40481009"
                           y3="0.8129"
                           yFract="0.18375627"
                           z3="14.64791"
                           zFract="0.86985045"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51941"
                           xFract="0.96885082"
                           y3="4.20826"
                           yFract="0.95127706"
                           z3="8.40733"
                           zFract="0.49926029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.03491"
                           xFract="0.13817367"
                           y3="1.28297"
                           yFract="0.29001516"
                           z3="10.49511"
                           zFract="0.62324087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17613"
                           xFract="0.85098935"
                           y3="2.0280"
                           yFract="0.45842978"
                           z3="4.29072"
                           zFract="0.25479981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14773"
                           xFract="0.36347578"
                           y3="2.96001"
                           yFract="0.66910982"
                           z3="6.32059"
                           zFract="0.37534147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68787"
                           xFract="0.17335642"
                           y3="2.72521"
                           yFract="0.61603314"
                           z3="0.15078"
                           zFract="0.00895391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.85389"
                           xFract="0.0420177"
                           y3="3.58278"
                           yFract="0.80988644"
                           z3="2.13741"
                           zFract="0.1269278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.10242"
                           xFract="0.03118326"
                           y3="2.18534"
                           yFract="0.49399552"
                           z3="12.51442"
                           zFract="0.74315543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18867"
                           xFract="0.38204242"
                           y3="3.05337"
                           yFract="0.69021385"
                           z3="14.67879"
                           zFract="0.87168422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.26901"
                           xFract="0.00130941"
                           y3="2.20957"
                           yFract="0.49947267"
                           z3="8.46543"
                           zFract="0.50271049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.22441"
                           xFract="0.16951216"
                           y3="3.62051"
                           yFract="0.81841544"
                           z3="10.40156"
                           zFract="0.6176855"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58231"
                           xFract="0.3603152"
                           y3="4.19651"
                           yFract="0.94862029"
                           z3="4.20892"
                           zFract="0.24994221"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04864"
                           xFract="0.89326168"
                           y3="0.89078"
                           yFract="0.20136157"
                           z3="6.33355"
                           zFract="0.37611108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06592"
                           xFract="0.65750519"
                           y3="0.50702"
                           yFract="0.11461247"
                           z3="0.11866"
                           zFract="0.0070465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02812"
                           xFract="0.55118831"
                           y3="1.36389"
                           yFract="0.30830757"
                           z3="2.05971"
                           zFract="0.12231367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.75546"
                           xFract="0.54586336"
                           y3="0.05699"
                           yFract="0.01288319"
                           z3="12.73675"
                           zFract="0.75635826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18189"
                           xFract="0.90315536"
                           y3="0.74752"
                           yFract="0.1689777"
                           z3="14.57745"
                           zFract="0.86566625"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07889"
                           xFract="0.49446011"
                           y3="4.23814"
                           yFract="0.95803089"
                           z3="8.47886"
                           zFract="0.50350802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58823"
                           xFract="0.65722697"
                           y3="1.33194"
                           yFract="0.3010854"
                           z3="10.51392"
                           zFract="0.62435788"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77259"
                           xFract="0.38266257"
                           y3="2.04748"
                           yFract="0.4628327"
                           z3="4.16978"
                           zFract="0.24761792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65251"
                           xFract="0.85232933"
                           y3="2.94679"
                           yFract="0.666122"
                           z3="6.40447"
                           zFract="0.38032259"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8192"
                           xFract="0.66396145"
                           y3="2.72352"
                           yFract="0.61565166"
                           z3="0.11607"
                           zFract="0.00689269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78969"
                           xFract="0.55558285"
                           y3="3.54779"
                           yFract="0.80197754"
                           z3="2.15907"
                           zFract="0.12821406"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3873"
                           xFract="0.51624204"
                           y3="2.16463"
                           yFract="0.48931457"
                           z3="12.60517"
                           zFract="0.74854452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.72049"
                           xFract="0.85762959"
                           y3="2.87594"
                           yFract="0.65010638"
                           z3="14.63061"
                           zFract="0.8688231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2914"
                           xFract="0.47197538"
                           y3="1.93908"
                           yFract="0.43832901"
                           z3="8.39123"
                           zFract="0.49830421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28204"
                           xFract="0.65472206"
                           y3="3.57216"
                           yFract="0.80748648"
                           z3="10.47936"
                           zFract="0.62230557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s8s10;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87796"
                           xFract="0.85138478"
                           y3="4.27999"
                           yFract="0.96749147"
                           z3="4.30601"
                           zFract="0.25570779"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31447"
                           xFract="0.34980974"
                           y3="0.81825"
                           yFract="0.18496557"
                           z3="6.28831"
                           zFract="0.37342455"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52911"
                           xFract="0.172488"
                           y3="0.60966"
                           yFract="0.13781366"
                           z3="16.81707"
                           zFract="0.99866369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.52275"
                           xFract="0.04641743"
                           y3="1.31611"
                           yFract="0.29750634"
                           z3="2.15889"
                           zFract="0.12820337"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.32169"
                           xFract="0.03754173"
                           y3="4.35343"
                           yFract="0.98409165"
                           z3="12.53999"
                           zFract="0.74467387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60468"
                           xFract="0.40570601"
                           y3="0.81014"
                           yFract="0.18313237"
                           z3="14.63853"
                           zFract="0.86929342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50044"
                           xFract="0.96422279"
                           y3="4.20017"
                           yFract="0.94944831"
                           z3="8.40867"
                           zFract="0.49933986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.04301"
                           xFract="0.13607597"
                           y3="1.27844"
                           yFract="0.28899115"
                           z3="10.48851"
                           zFract="0.62284893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17887"
                           xFract="0.85236892"
                           y3="2.03546"
                           yFract="0.46011611"
                           z3="4.29025"
                           zFract="0.2547719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15219"
                           xFract="0.36451391"
                           y3="2.96147"
                           yFract="0.66943986"
                           z3="6.33893"
                           zFract="0.37643057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69094"
                           xFract="0.17317701"
                           y3="2.72894"
                           yFract="0.6168763"
                           z3="0.15333"
                           zFract="0.00910534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86487"
                           xFract="0.03945001"
                           y3="3.57908"
                           yFract="0.80905005"
                           z3="2.13403"
                           zFract="0.12672709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.09152"
                           xFract="0.034184"
                           y3="2.19301"
                           yFract="0.49572932"
                           z3="12.5228"
                           zFract="0.74365306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18727"
                           xFract="0.38066409"
                           y3="3.0436"
                           yFract="0.68800534"
                           z3="14.67592"
                           zFract="0.87151379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.27515"
                           xFract="0.0005742"
                           y3="2.2137"
                           yFract="0.50040625"
                           z3="8.46153"
                           zFract="0.5024789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.23307"
                           xFract="0.16841361"
                           y3="3.62579"
                           yFract="0.81960898"
                           z3="10.40491"
                           zFract="0.61788444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57817"
                           xFract="0.36133928"
                           y3="4.1984"
                           yFract="0.94904753"
                           z3="4.19914"
                           zFract="0.24936143"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05519"
                           xFract="0.8941913"
                           y3="0.88766"
                           yFract="0.2006563"
                           z3="6.32855"
                           zFract="0.37581416"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06152"
                           xFract="0.65787353"
                           y3="0.5179"
                           yFract="0.11707189"
                           z3="0.12926"
                           zFract="0.00767597"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02867"
                           xFract="0.55029232"
                           y3="1.35501"
                           yFract="0.30630024"
                           z3="2.05197"
                           zFract="0.12185404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76478"
                           xFract="0.54776022"
                           y3="0.05763"
                           yFract="0.01302786"
                           z3="12.73008"
                           zFract="0.75596217"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1862"
                           xFract="0.90530907"
                           y3="0.75911"
                           yFract="0.17159762"
                           z3="14.57271"
                           zFract="0.86538477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07837"
                           xFract="0.49569766"
                           y3="4.24999"
                           yFract="0.96070958"
                           z3="8.48418"
                           zFract="0.50382394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57542"
                           xFract="0.65516907"
                           y3="1.33592"
                           yFract="0.30198507"
                           z3="10.51314"
                           zFract="0.62431156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76939"
                           xFract="0.38223165"
                           y3="2.04921"
                           yFract="0.46322376"
                           z3="4.1643"
                           zFract="0.2472925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65856"
                           xFract="0.85218679"
                           y3="2.93505"
                           yFract="0.66346817"
                           z3="6.4072"
                           zFract="0.38048471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82873"
                           xFract="0.6664589"
                           y3="2.72911"
                           yFract="0.61691529"
                           z3="0.1169"
                           zFract="0.00694198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.77083"
                           xFract="0.55188168"
                           y3="3.54771"
                           yFract="0.80195945"
                           z3="2.15485"
                           zFract="0.12796346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3981"
                           xFract="0.51871685"
                           y3="2.16782"
                           yFract="0.49003568"
                           z3="12.6128"
                           zFract="0.74899762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7312"
                           xFract="0.85812467"
                           y3="2.86177"
                           yFract="0.64690326"
                           z3="14.61879"
                           zFract="0.86812119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28579"
                           xFract="0.47017638"
                           y3="1.93288"
                           yFract="0.4369275"
                           z3="8.40002"
                           zFract="0.49882619"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28646"
                           xFract="0.65559413"
                           y3="3.57222"
                           yFract="0.80750005"
                           z3="10.48203"
                           zFract="0.62246412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s8s10;s5s8s13s15;s1s10s12;s9;;s4s9s19;s6;s6s21;s7s10s15s16;s8s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87105"
                           xFract="0.85119507"
                           y3="4.29028"
                           yFract="0.96981753"
                           z3="4.31622"
                           zFract="0.2563141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32082"
                           xFract="0.3498966"
                           y3="0.80802"
                           yFract="0.18265308"
                           z3="6.29445"
                           zFract="0.37378917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53266"
                           xFract="0.17456978"
                           y3="0.62193"
                           yFract="0.1405873"
                           z3="16.81666"
                           zFract="0.99863934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.52757"
                           xFract="0.04440575"
                           y3="1.30666"
                           yFract="0.29537017"
                           z3="2.1607"
                           zFract="0.12831086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.30662"
                           xFract="0.0390011"
                           y3="4.34024"
                           yFract="0.98111005"
                           z3="12.53203"
                           zFract="0.74420118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60997"
                           xFract="0.40636749"
                           y3="0.80683"
                           yFract="0.18238415"
                           z3="14.63027"
                           zFract="0.86880291"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48189"
                           xFract="0.95982391"
                           y3="4.19338"
                           yFract="0.94791343"
                           z3="8.41003"
                           zFract="0.49942062"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.05045"
                           xFract="0.13420129"
                           y3="1.27474"
                           yFract="0.28815476"
                           z3="10.48176"
                           zFract="0.62244809"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18234"
                           xFract="0.85386991"
                           y3="2.04273"
                           yFract="0.46175949"
                           z3="4.28883"
                           zFract="0.25468758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15632"
                           xFract="0.36563437"
                           y3="2.96423"
                           yFract="0.67006376"
                           z3="6.35712"
                           zFract="0.37751076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69456"
                           xFract="0.17291818"
                           y3="2.73292"
                           yFract="0.61777598"
                           z3="0.1551"
                           zFract="0.00921045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87541"
                           xFract="0.03695602"
                           y3="3.57527"
                           yFract="0.8081888"
                           z3="2.13095"
                           zFract="0.12654418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.08079"
                           xFract="0.03716955"
                           y3="2.20084"
                           yFract="0.49749929"
                           z3="12.53115"
                           zFract="0.74414892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18621"
                           xFract="0.37930937"
                           y3="3.03345"
                           yFract="0.68571093"
                           z3="14.67377"
                           zFract="0.87138611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82734"
                           xFract="0.99975484"
                           y3="2.21629"
                           yFract="0.50099285"
                           z3="8.45737"
                           zFract="0.50223186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.24176"
                           xFract="0.16725719"
                           y3="3.63061"
                           yFract="0.82069854"
                           z3="10.40939"
                           zFract="0.61815048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57443"
                           xFract="0.36228393"
                           y3="4.20028"
                           yFract="0.9494725"
                           z3="4.18933"
                           zFract="0.24877887"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.0602"
                           xFract="0.89475276"
                           y3="0.88395"
                           yFract="0.19981765"
                           z3="6.32474"
                           zFract="0.37558791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05781"
                           xFract="0.65834644"
                           y3="0.52851"
                           yFract="0.11947028"
                           z3="0.13821"
                           zFract="0.00820745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02888"
                           xFract="0.54929812"
                           y3="1.34585"
                           yFract="0.30422963"
                           z3="2.0457"
                           zFract="0.1214817"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.77409"
                           xFract="0.54957375"
                           y3="0.05755"
                           yFract="0.01300978"
                           z3="12.7218"
                           zFract="0.75547047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19058"
                           xFract="0.90746518"
                           y3="0.7706"
                           yFract="0.17419493"
                           z3="14.56923"
                           zFract="0.86517812"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07772"
                           xFract="0.49697419"
                           y3="4.26241"
                           yFract="0.96351712"
                           z3="8.4883"
                           zFract="0.5040686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56266"
                           xFract="0.65317181"
                           y3="1.34035"
                           yFract="0.30298647"
                           z3="10.51255"
                           zFract="0.62427652"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76558"
                           xFract="0.3816282"
                           y3="2.05047"
                           yFract="0.46350859"
                           z3="4.15885"
                           zFract="0.24696885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.66436"
                           xFract="0.85207443"
                           y3="2.92401"
                           yFract="0.66097258"
                           z3="6.40959"
                           zFract="0.38062664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83835"
                           xFract="0.66903839"
                           y3="2.73527"
                           yFract="0.61830775"
                           z3="0.11652"
                           zFract="0.00691942"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.75152"
                           xFract="0.54809694"
                           y3="3.54767"
                           yFract="0.80195041"
                           z3="2.15092"
                           zFract="0.12773008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.40877"
                           xFract="0.5212069"
                           y3="2.17137"
                           yFract="0.49083815"
                           z3="12.61976"
                           zFract="0.74941093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.74269"
                           xFract="0.85892502"
                           y3="2.84895"
                           yFract="0.6440053"
                           z3="14.60766"
                           zFract="0.86746024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28012"
                           xFract="0.46844815"
                           y3="1.92741"
                           yFract="0.43569101"
                           z3="8.40926"
                           zFract="0.4993749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29091"
                           xFract="0.65638955"
                           y3="3.57155"
                           yFract="0.80734859"
                           z3="10.48538"
                           zFract="0.62266306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s10s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86535"
                           xFract="0.85115747"
                           y3="4.29982"
                           yFract="0.97197404"
                           z3="4.32527"
                           zFract="0.25685153"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32815"
                           xFract="0.35007585"
                           y3="0.79691"
                           yFract="0.18014167"
                           z3="6.30046"
                           zFract="0.37414607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53594"
                           xFract="0.17648342"
                           y3="0.63318"
                           yFract="0.14313036"
                           z3="16.81619"
                           zFract="0.99861143"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53273"
                           xFract="0.04236821"
                           y3="1.29757"
                           yFract="0.29331537"
                           z3="2.16275"
                           zFract="0.12843259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.29207"
                           xFract="0.04039372"
                           y3="4.32736"
                           yFract="0.97819853"
                           z3="12.52443"
                           zFract="0.74374986"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61436"
                           xFract="0.40678158"
                           y3="0.80289"
                           yFract="0.18149351"
                           z3="14.62319"
                           zFract="0.86838247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46387"
                           xFract="0.95567572"
                           y3="4.18789"
                           yFract="0.94667241"
                           z3="8.41137"
                           zFract="0.4995002"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.05732"
                           xFract="0.13253992"
                           y3="1.27194"
                           yFract="0.28752182"
                           z3="10.47496"
                           zFract="0.62204428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18647"
                           xFract="0.85547864"
                           y3="2.04981"
                           yFract="0.46335993"
                           z3="4.28646"
                           zFract="0.25454684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16016"
                           xFract="0.36683255"
                           y3="2.96818"
                           yFract="0.67095665"
                           z3="6.37502"
                           zFract="0.37857373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69867"
                           xFract="0.17259281"
                           y3="2.73716"
                           yFract="0.61873443"
                           z3="0.15607"
                           zFract="0.00926805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.88557"
                           xFract="0.03452625"
                           y3="3.57137"
                           yFract="0.80730721"
                           z3="2.1282"
                           zFract="0.12638088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.07018"
                           xFract="0.04013499"
                           y3="2.2087"
                           yFract="0.49927605"
                           z3="12.53933"
                           zFract="0.74463468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18559"
                           xFract="0.37801141"
                           y3="3.02304"
                           yFract="0.68335775"
                           z3="14.67235"
                           zFract="0.87130179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82214"
                           xFract="0.99886458"
                           y3="2.21742"
                           yFract="0.50124828"
                           z3="8.45304"
                           zFract="0.50197473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.25036"
                           xFract="0.1660551"
                           y3="3.63487"
                           yFract="0.82166151"
                           z3="10.41482"
                           zFract="0.61847293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57117"
                           xFract="0.36313574"
                           y3="4.20217"
                           yFract="0.94989973"
                           z3="4.17961"
                           zFract="0.24820166"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06371"
                           xFract="0.89496632"
                           y3="0.87976"
                           yFract="0.1988705"
                           z3="6.32224"
                           zFract="0.37543945"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05489"
                           xFract="0.65893332"
                           y3="0.53876"
                           yFract="0.12178729"
                           z3="0.14532"
                           zFract="0.00862967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02863"
                           xFract="0.54819804"
                           y3="1.33655"
                           yFract="0.30212736"
                           z3="2.04105"
                           zFract="0.12120557"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.78345"
                           xFract="0.55131569"
                           y3="0.05675"
                           yFract="0.01282894"
                           z3="12.7120"
                           zFract="0.7548885"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19504"
                           xFract="0.90959965"
                           y3="0.78176"
                           yFract="0.17671765"
                           z3="14.56698"
                           zFract="0.8650445"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07685"
                           xFract="0.4982585"
                           y3="4.27528"
                           yFract="0.96642638"
                           z3="8.49128"
                           zFract="0.50424557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55005"
                           xFract="0.65125139"
                           y3="1.3452"
                           yFract="0.30408281"
                           z3="10.51221"
                           zFract="0.62425633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76124"
                           xFract="0.38086787"
                           y3="2.05126"
                           yFract="0.46368717"
                           z3="4.15356"
                           zFract="0.24665471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.66987"
                           xFract="0.85199007"
                           y3="2.91372"
                           yFract="0.65864653"
                           z3="6.41164"
                           zFract="0.38074837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84795"
                           xFract="0.67168292"
                           y3="2.74204"
                           yFract="0.61983811"
                           z3="0.11493"
                           zFract="0.00682499"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73194"
                           xFract="0.54425256"
                           y3="3.54757"
                           yFract="0.8019278"
                           z3="2.14728"
                           zFract="0.12751392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.41924"
                           xFract="0.5236917"
                           y3="2.17522"
                           yFract="0.49170845"
                           z3="12.62597"
                           zFract="0.7497797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.75486"
                           xFract="0.86002577"
                           y3="2.83761"
                           yFract="0.6414419"
                           z3="14.59733"
                           zFract="0.86684681"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27432"
                           xFract="0.46677924"
                           y3="1.92269"
                           yFract="0.43462405"
                           z3="8.41888"
                           zFract="0.49994617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29523"
                           xFract="0.65707815"
                           y3="3.57016"
                           yFract="0.80703439"
                           z3="10.48941"
                           zFract="0.62290238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s10s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8609"
                           xFract="0.85125947"
                           y3="4.30843"
                           yFract="0.97392033"
                           z3="4.3330"
                           zFract="0.25731056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33638"
                           xFract="0.35034086"
                           y3="0.7850"
                           yFract="0.17744942"
                           z3="6.30632"
                           zFract="0.37449406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53894"
                           xFract="0.17822809"
                           y3="0.64342"
                           yFract="0.14544511"
                           z3="16.81563"
                           zFract="0.99857818"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53819"
                           xFract="0.04031602"
                           y3="1.28887"
                           yFract="0.29134874"
                           z3="2.16501"
                           zFract="0.1285668"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.27816"
                           xFract="0.04171642"
                           y3="4.31497"
                           yFract="0.97539778"
                           z3="12.51729"
                           zFract="0.74332586"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61787"
                           xFract="0.40694541"
                           y3="0.79826"
                           yFract="0.1804469"
                           z3="14.61731"
                           zFract="0.8680333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44653"
                           xFract="0.95180419"
                           y3="4.18367"
                           yFract="0.94571848"
                           z3="8.41263"
                           zFract="0.49957502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06367"
                           xFract="0.13108997"
                           y3="1.27011"
                           yFract="0.28710815"
                           z3="10.46821"
                           zFract="0.62164344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19115"
                           xFract="0.85717469"
                           y3="2.05671"
                           yFract="0.46491967"
                           z3="4.28313"
                           zFract="0.25434909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16376"
                           xFract="0.36810356"
                           y3="2.97319"
                           yFract="0.67208916"
                           z3="6.39249"
                           zFract="0.37961117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70319"
                           xFract="0.17221657"
                           y3="2.74166"
                           yFract="0.61975165"
                           z3="0.15624"
                           zFract="0.00927815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.89537"
                           xFract="0.03215453"
                           y3="3.56736"
                           yFract="0.80640074"
                           z3="2.12584"
                           zFract="0.12624073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.05962"
                           xFract="0.04307821"
                           y3="2.21645"
                           yFract="0.50102794"
                           z3="12.54719"
                           zFract="0.74510144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18552"
                           xFract="0.37680868"
                           y3="3.01252"
                           yFract="0.68097971"
                           z3="14.67165"
                           zFract="0.87126022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81747"
                           xFract="0.99792437"
                           y3="2.21719"
                           yFract="0.50119629"
                           z3="8.44864"
                           zFract="0.50171344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.25875"
                           xFract="0.16482405"
                           y3="3.63851"
                           yFract="0.82248433"
                           z3="10.42103"
                           zFract="0.6188417"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56846"
                           xFract="0.36388666"
                           y3="4.20412"
                           yFract="0.95034053"
                           z3="4.17007"
                           zFract="0.24763514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06576"
                           xFract="0.89485224"
                           y3="0.8752"
                           yFract="0.19783972"
                           z3="6.32116"
                           zFract="0.37537532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05286"
                           xFract="0.65964243"
                           y3="0.54855"
                           yFract="0.12400031"
                           z3="0.15047"
                           zFract="0.0089355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02777"
                           xFract="0.54698081"
                           y3="1.32727"
                           yFract="0.30002962"
                           z3="2.03811"
                           zFract="0.12103098"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79291"
                           xFract="0.55300261"
                           y3="0.05529"
                           yFract="0.01249891"
                           z3="12.70079"
                           zFract="0.75422281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1996"
                           xFract="0.91169153"
                           y3="0.79237"
                           yFract="0.17911604"
                           z3="14.56592"
                           zFract="0.86498156"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07565"
                           xFract="0.49951439"
                           y3="4.28847"
                           yFract="0.96940798"
                           z3="8.49321"
                           zFract="0.50436018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53769"
                           xFract="0.64942399"
                           y3="1.35044"
                           yFract="0.30526731"
                           z3="10.51215"
                           zFract="0.62425277"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75645"
                           xFract="0.37997198"
                           y3="2.05163"
                           yFract="0.4637708"
                           z3="4.14853"
                           zFract="0.24635601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67502"
                           xFract="0.85192452"
                           y3="2.90422"
                           yFract="0.65649906"
                           z3="6.41334"
                           zFract="0.38084933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85745"
                           xFract="0.67438359"
                           y3="2.74948"
                           yFract="0.62151993"
                           z3="0.11217"
                           zFract="0.0066611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71223"
                           xFract="0.54036352"
                           y3="3.5473"
                           yFract="0.80186676"
                           z3="2.14392"
                           zFract="0.12731439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.42945"
                           xFract="0.52615273"
                           y3="2.17931"
                           yFract="0.49263299"
                           z3="12.63136"
                           zFract="0.75009978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.7676"
                           xFract="0.86141556"
                           y3="2.82784"
                           yFract="0.63923339"
                           z3="14.58791"
                           zFract="0.86628741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26836"
                           xFract="0.46516377"
                           y3="1.91872"
                           yFract="0.43372663"
                           z3="8.42878"
                           zFract="0.50053407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2993"
                           xFract="0.65763982"
                           y3="3.56808"
                           yFract="0.8065642"
                           z3="10.49409"
                           zFract="0.62318029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s10s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85772"
                           xFract="0.85149367"
                           y3="4.31601"
                           yFract="0.97563378"
                           z3="4.3393"
                           zFract="0.25768468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34541"
                           xFract="0.35068676"
                           y3="0.77242"
                           yFract="0.17460572"
                           z3="6.3120"
                           zFract="0.37483136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54165"
                           xFract="0.1798041"
                           y3="0.65267"
                           yFract="0.14753607"
                           z3="16.81496"
                           zFract="0.99853839"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.54395"
                           xFract="0.03825256"
                           y3="1.28059"
                           yFract="0.28947705"
                           z3="2.16744"
                           zFract="0.1287111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.26497"
                           xFract="0.0429773"
                           y3="4.30328"
                           yFract="0.97275526"
                           z3="12.5107"
                           zFract="0.74293452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62054"
                           xFract="0.40686229"
                           y3="0.7929"
                           yFract="0.17923528"
                           z3="14.61261"
                           zFract="0.86775419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4300"
                           xFract="0.94823025"
                           y3="4.18068"
                           yFract="0.94504259"
                           z3="8.41379"
                           zFract="0.49964391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06958"
                           xFract="0.1298358"
                           y3="1.26925"
                           yFract="0.28691375"
                           z3="10.46159"
                           zFract="0.62125032"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19633"
                           xFract="0.85894941"
                           y3="2.06344"
                           yFract="0.46644099"
                           z3="4.27889"
                           zFract="0.2540973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16716"
                           xFract="0.36943601"
                           y3="2.97909"
                           yFract="0.67342286"
                           z3="6.40943"
                           zFract="0.38061714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70805"
                           xFract="0.17180428"
                           y3="2.74643"
                           yFract="0.62082991"
                           z3="0.15562"
                           zFract="0.00924133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.90486"
                           xFract="0.02983106"
                           y3="3.56324"
                           yFract="0.80546942"
                           z3="2.12387"
                           zFract="0.12612375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.04904"
                           xFract="0.04599596"
                           y3="2.22394"
                           yFract="0.50272105"
                           z3="12.55458"
                           zFract="0.74554029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.1861"
                           xFract="0.37573772"
                           y3="3.00204"
                           yFract="0.67861071"
                           z3="14.67166"
                           zFract="0.87126081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81334"
                           xFract="0.99694519"
                           y3="2.21568"
                           yFract="0.50085495"
                           z3="8.44427"
                           zFract="0.50145393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.26679"
                           xFract="0.16358465"
                           y3="3.64147"
                           yFract="0.82315344"
                           z3="10.42782"
                           zFract="0.61924492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56634"
                           xFract="0.36453112"
                           y3="4.20615"
                           yFract="0.95079941"
                           z3="4.1608"
                           zFract="0.24708465"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06644"
                           xFract="0.89443832"
                           y3="0.87036"
                           yFract="0.19674564"
                           z3="6.32157"
                           zFract="0.37539966"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05179"
                           xFract="0.66047958"
                           y3="0.55781"
                           yFract="0.12609354"
                           z3="0.15355"
                           zFract="0.0091184"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02619"
                           xFract="0.54563958"
                           y3="1.31814"
                           yFract="0.29796578"
                           z3="2.03691"
                           zFract="0.12095972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8025"
                           xFract="0.5546449"
                           y3="0.05321"
                           yFract="0.01202873"
                           z3="12.68832"
                           zFract="0.75348229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20426"
                           xFract="0.91371822"
                           y3="0.80223"
                           yFract="0.18134489"
                           z3="14.5660"
                           zFract="0.86498631"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07403"
                           xFract="0.50071292"
                           y3="4.30188"
                           yFract="0.97243931"
                           z3="8.49421"
                           zFract="0.50441956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52568"
                           xFract="0.6477024"
                           y3="1.35601"
                           yFract="0.3065264"
                           z3="10.51241"
                           zFract="0.62426821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75128"
                           xFract="0.37895648"
                           y3="2.0516"
                           yFract="0.46376402"
                           z3="4.14387"
                           zFract="0.24607928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67977"
                           xFract="0.85187334"
                           y3="2.89554"
                           yFract="0.65453695"
                           z3="6.41467"
                           zFract="0.38092831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.86673"
                           xFract="0.67711692"
                           y3="2.75759"
                           yFract="0.62335319"
                           z3="0.10829"
                           zFract="0.00643069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69254"
                           xFract="0.53645014"
                           y3="3.54678"
                           yFract="0.80174921"
                           z3="2.14081"
                           zFract="0.12712971"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.43936"
                           xFract="0.52857425"
                           y3="2.18357"
                           yFract="0.49359597"
                           z3="12.63589"
                           zFract="0.75036879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.78078"
                           xFract="0.86308024"
                           y3="2.81974"
                           yFract="0.63740239"
                           z3="14.5795"
                           zFract="0.86578799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2622"
                           xFract="0.46359731"
                           y3="1.91553"
                           yFract="0.43300553"
                           z3="8.43887"
                           zFract="0.50113326"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30297"
                           xFract="0.65804859"
                           y3="3.56534"
                           yFract="0.80594483"
                           z3="10.4994"
                           zFract="0.62349562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s10s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85584"
                           xFract="0.85185351"
                           y3="4.32245"
                           yFract="0.97708955"
                           z3="4.34406"
                           zFract="0.25796735"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35515"
                           xFract="0.3511061"
                           y3="0.75926"
                           yFract="0.1716309"
                           z3="6.31749"
                           zFract="0.37515738"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54406"
                           xFract="0.181214"
                           y3="0.66097"
                           yFract="0.14941228"
                           z3="16.81418"
                           zFract="0.99849207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5500"
                           xFract="0.0361832"
                           y3="1.27276"
                           yFract="0.28770707"
                           z3="2.17001"
                           zFract="0.12886372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.25258"
                           xFract="0.04418102"
                           y3="4.29247"
                           yFract="0.97031166"
                           z3="12.50476"
                           zFract="0.74258178"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62242"
                           xFract="0.40653748"
                           y3="0.78677"
                           yFract="0.17784959"
                           z3="14.60906"
                           zFract="0.86754338"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4144"
                           xFract="0.94496836"
                           y3="4.17884"
                           yFract="0.94462665"
                           z3="8.41481"
                           zFract="0.49970448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.07513"
                           xFract="0.12876513"
                           y3="1.26939"
                           yFract="0.28694539"
                           z3="10.45519"
                           zFract="0.62087026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20191"
                           xFract="0.86078435"
                           y3="2.07001"
                           yFract="0.46792614"
                           z3="4.27374"
                           zFract="0.25379147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17042"
                           xFract="0.37082695"
                           y3="2.98575"
                           yFract="0.67492835"
                           z3="6.42574"
                           zFract="0.38158569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71316"
                           xFract="0.1713747"
                           y3="2.75148"
                           yFract="0.62197146"
                           z3="0.1542"
                           zFract="0.009157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.9141"
                           xFract="0.02754183"
                           y3="3.55899"
                           yFract="0.8045087"
                           z3="2.12232"
                           zFract="0.1260317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.03838"
                           xFract="0.04888529"
                           y3="2.23104"
                           yFract="0.50432601"
                           z3="12.56138"
                           zFract="0.7459441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18742"
                           xFract="0.37482971"
                           y3="2.99172"
                           yFract="0.67627787"
                           z3="14.67237"
                           zFract="0.87130298"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80975"
                           xFract="0.99594175"
                           y3="2.21302"
                           yFract="0.50025366"
                           z3="8.44004"
                           zFract="0.50120274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27438"
                           xFract="0.16234972"
                           y3="3.64369"
                           yFract="0.82365526"
                           z3="10.43497"
                           zFract="0.61966952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56484"
                           xFract="0.36506777"
                           y3="4.2083"
                           yFract="0.95128542"
                           z3="4.15187"
                           zFract="0.24655435"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06585"
                           xFract="0.89375543"
                           y3="0.86534"
                           yFract="0.19561087"
                           z3="6.32351"
                           zFract="0.37551487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05172"
                           xFract="0.66144806"
                           y3="0.5665"
                           yFract="0.12805791"
                           z3="0.15449"
                           zFract="0.00917422"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02381"
                           xFract="0.54417339"
                           y3="1.30929"
                           yFract="0.29596524"
                           z3="2.03747"
                           zFract="0.12099297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81227"
                           xFract="0.5562614"
                           y3="0.05059"
                           yFract="0.01143648"
                           z3="12.67475"
                           zFract="0.75267645"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20902"
                           xFract="0.91565825"
                           y3="0.81115"
                           yFract="0.18336126"
                           z3="14.56717"
                           zFract="0.86505579"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.07189"
                           xFract="0.50182321"
                           y3="4.31541"
                           yFract="0.97549776"
                           z3="8.4944"
                           zFract="0.50443085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51411"
                           xFract="0.64609973"
                           y3="1.36187"
                           yFract="0.30785105"
                           z3="10.51302"
                           zFract="0.62430443"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74583"
                           xFract="0.37784436"
                           y3="2.0512"
                           yFract="0.4636736"
                           z3="4.13967"
                           zFract="0.24582987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68406"
                           xFract="0.85182819"
                           y3="2.88771"
                           yFract="0.65276698"
                           z3="6.41562"
                           zFract="0.38098472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.87571"
                           xFract="0.67986838"
                           y3="2.76638"
                           yFract="0.62534017"
                           z3="0.10333"
                           zFract="0.00613614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67299"
                           xFract="0.53252574"
                           y3="3.54592"
                           yFract="0.8015548"
                           z3="2.1379"
                           zFract="0.1269569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.44895"
                           xFract="0.53094442"
                           y3="2.18793"
                           yFract="0.49458155"
                           z3="12.63953"
                           zFract="0.75058495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.79429"
                           xFract="0.86500166"
                           y3="2.81334"
                           yFract="0.63595568"
                           z3="14.5722"
                           zFract="0.86535449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2558"
                           xFract="0.46207089"
                           y3="1.91311"
                           yFract="0.43245849"
                           z3="8.44905"
                           zFract="0.50173778"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30613"
                           xFract="0.6582897"
                           y3="3.5620"
                           yFract="0.80518982"
                           z3="10.50529"
                           zFract="0.62384539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s10s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85522"
                           xFract="0.85232326"
                           y3="4.32768"
                           yFract="0.97827179"
                           z3="4.34723"
                           zFract="0.2581556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36547"
                           xFract="0.35158699"
                           y3="0.74564"
                           yFract="0.1685521"
                           z3="6.32279"
                           zFract="0.37547211"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54618"
                           xFract="0.18246428"
                           y3="0.66836"
                           yFract="0.15108279"
                           z3="16.8133"
                           zFract="0.99843981"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55633"
                           xFract="0.03411101"
                           y3="1.26539"
                           yFract="0.28604109"
                           z3="2.17267"
                           zFract="0.12902168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.24107"
                           xFract="0.04533228"
                           y3="4.28272"
                           yFract="0.96810768"
                           z3="12.49958"
                           zFract="0.74227417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62358"
                           xFract="0.40598469"
                           y3="0.77987"
                           yFract="0.17628985"
                           z3="14.6066"
                           zFract="0.8673973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39983"
                           xFract="0.94202904"
                           y3="4.17807"
                           yFract="0.94445259"
                           z3="8.41567"
                           zFract="0.49975555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0804"
                           xFract="0.12786117"
                           y3="1.27052"
                           yFract="0.28720083"
                           z3="10.4491"
                           zFract="0.62050861"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20783"
                           xFract="0.86266551"
                           y3="2.0764"
                           yFract="0.4693706"
                           z3="4.26775"
                           zFract="0.25343576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17358"
                           xFract="0.37226387"
                           y3="2.99299"
                           yFract="0.67656495"
                           z3="6.44132"
                           zFract="0.38251089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71847"
                           xFract="0.17093761"
                           y3="2.75681"
                           yFract="0.6231763"
                           z3="0.15199"
                           zFract="0.00902576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.92315"
                           xFract="0.02527511"
                           y3="3.55461"
                           yFract="0.8035186"
                           z3="2.12121"
                           zFract="0.12596578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.02757"
                           xFract="0.05174408"
                           y3="2.23761"
                           yFract="0.50581116"
                           z3="12.56749"
                           zFract="0.74630693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.18961"
                           xFract="0.37412479"
                           y3="2.98169"
                           yFract="0.67401059"
                           z3="14.67377"
                           zFract="0.87138611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80672"
                           xFract="0.99493039"
                           y3="2.20932"
                           yFract="0.49941727"
                           z3="8.43601"
                           zFract="0.50096342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28141"
                           xFract="0.16113511"
                           y3="3.64512"
                           yFract="0.82397851"
                           z3="10.44228"
                           zFract="0.62010361"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56399"
                           xFract="0.36549413"
                           y3="4.2106"
                           yFract="0.95180534"
                           z3="4.14337"
                           zFract="0.24604959"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06407"
                           xFract="0.89282941"
                           y3="0.86023"
                           yFract="0.19445575"
                           z3="6.3270"
                           zFract="0.37572212"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05268"
                           xFract="0.66254924"
                           y3="0.57458"
                           yFract="0.12988439"
                           z3="0.15326"
                           zFract="0.00910118"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02054"
                           xFract="0.54257818"
                           y3="1.30084"
                           yFract="0.29405512"
                           z3="2.03975"
                           zFract="0.12112837"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82223"
                           xFract="0.55786197"
                           y3="0.0475"
                           yFract="0.01073799"
                           z3="12.66022"
                           zFract="0.7518136"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21385"
                           xFract="0.91748313"
                           y3="0.81893"
                           yFract="0.18511993"
                           z3="14.56937"
                           zFract="0.86518643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.06915"
                           xFract="0.50281717"
                           y3="4.32895"
                           yFract="0.97855848"
                           z3="8.49389"
                           zFract="0.50440056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50303"
                           xFract="0.64462011"
                           y3="1.36797"
                           yFract="0.30922995"
                           z3="10.5140"
                           zFract="0.62436263"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74016"
                           xFract="0.37665073"
                           y3="2.05046"
                           yFract="0.46350632"
                           z3="4.13601"
                           zFract="0.24561252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68786"
                           xFract="0.85178092"
                           y3="2.88071"
                           yFract="0.65118463"
                           z3="6.41616"
                           zFract="0.38101679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88432"
                           xFract="0.682622"
                           y3="2.77583"
                           yFract="0.62747635"
                           z3="0.09737"
                           zFract="0.00578221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.65371"
                           xFract="0.52860559"
                           y3="3.54463"
                           yFract="0.80126319"
                           z3="2.13514"
                           zFract="0.126793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.4582"
                           xFract="0.53325143"
                           y3="2.19232"
                           yFract="0.49557391"
                           z3="12.6423"
                           zFract="0.75074944"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8080"
                           xFract="0.86715777"
                           y3="2.80867"
                           yFract="0.63490003"
                           z3="14.56608"
                           zFract="0.86499106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24914"
                           xFract="0.46058174"
                           y3="1.91147"
                           yFract="0.43208777"
                           z3="8.45921"
                           zFract="0.50234113"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30867"
                           xFract="0.65834728"
                           y3="3.55811"
                           yFract="0.80431049"
                           z3="10.5117"
                           zFract="0.62422605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85587"
                           xFract="0.85289695"
                           y3="4.33163"
                           yFract="0.97916468"
                           z3="4.34879"
                           zFract="0.25824824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37626"
                           xFract="0.35212034"
                           y3="0.73167"
                           yFract="0.16539419"
                           z3="6.32788"
                           zFract="0.37577438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54802"
                           xFract="0.1835648"
                           y3="0.67491"
                           yFract="0.15256342"
                           z3="16.81233"
                           zFract="0.99838221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.56295"
                           xFract="0.03203518"
                           y3="1.25849"
                           yFract="0.28448134"
                           z3="2.17536"
                           zFract="0.12918142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.23051"
                           xFract="0.04643658"
                           y3="4.2742"
                           yFract="0.96618174"
                           z3="12.49524"
                           zFract="0.74201644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62414"
                           xFract="0.40522629"
                           y3="0.77219"
                           yFract="0.17455379"
                           z3="14.60514"
                           zFract="0.8673106"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38638"
                           xFract="0.93941973"
                           y3="4.17828"
                           yFract="0.94450006"
                           z3="8.41637"
                           zFract="0.49979712"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08548"
                           xFract="0.12710404"
                           y3="1.27262"
                           yFract="0.28767553"
                           z3="10.44338"
                           zFract="0.62016894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21402"
                           xFract="0.86458031"
                           y3="2.08262"
                           yFract="0.47077663"
                           z3="4.26097"
                           zFract="0.25303314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17668"
                           xFract="0.37373877"
                           y3="3.00067"
                           yFract="0.67830102"
                           z3="6.45611"
                           zFract="0.38338918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72392"
                           xFract="0.17050477"
                           y3="2.76242"
                           yFract="0.62444444"
                           z3="0.14901"
                           zFract="0.0088488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.93207"
                           xFract="0.02301689"
                           y3="3.55008"
                           yFract="0.80249459"
                           z3="2.12052"
                           zFract="0.12592481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.01654"
                           xFract="0.05457474"
                           y3="2.24355"
                           yFract="0.5071539"
                           z3="12.57282"
                           zFract="0.74662345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19276"
                           xFract="0.37365302"
                           y3="2.97206"
                           yFract="0.67183373"
                           z3="14.67585"
                           zFract="0.87150963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.8042"
                           xFract="0.99391827"
                           y3="2.20473"
                           yFract="0.49837971"
                           z3="8.43228"
                           zFract="0.50074192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28779"
                           xFract="0.15995508"
                           y3="3.64573"
                           yFract="0.8241164"
                           z3="10.44954"
                           zFract="0.62053474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56381"
                           xFract="0.36581193"
                           y3="4.2131"
                           yFract="0.95237046"
                           z3="4.13537"
                           zFract="0.24557452"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06124"
                           xFract="0.89169445"
                           y3="0.85509"
                           yFract="0.19329385"
                           z3="6.33201"
                           zFract="0.37601963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05467"
                           xFract="0.66378198"
                           y3="0.58204"
                           yFract="0.13157072"
                           z3="0.14988"
                           zFract="0.00890046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01633"
                           xFract="0.54085659"
                           y3="1.2929"
                           yFract="0.29226028"
                           z3="2.04366"
                           zFract="0.12136056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83241"
                           xFract="0.55946153"
                           y3="0.04402"
                           yFract="0.00995134"
                           z3="12.64491"
                           zFract="0.75090444"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21874"
                           xFract="0.91917621"
                           y3="0.82544"
                           yFract="0.18659151"
                           z3="14.57256"
                           zFract="0.86537587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.06571"
                           xFract="0.50366732"
                           y3="4.34243"
                           yFract="0.98160563"
                           z3="8.49283"
                           zFract="0.50433761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49252"
                           xFract="0.64327016"
                           y3="1.37423"
                           yFract="0.31064502"
                           z3="10.51536"
                           zFract="0.62444339"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73434"
                           xFract="0.37539383"
                           y3="2.04942"
                           yFract="0.46327123"
                           z3="4.13296"
                           zFract="0.2454314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69114"
                           xFract="0.85172905"
                           y3="2.87457"
                           yFract="0.64979669"
                           z3="6.41629"
                           zFract="0.38102451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89246"
                           xFract="0.68535708"
                           y3="2.78593"
                           yFract="0.62975945"
                           z3="0.09045"
                           zFract="0.00537128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.63479"
                           xFract="0.5246994"
                           y3="3.54284"
                           yFract="0.80085856"
                           z3="2.13247"
                           zFract="0.12663445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.46711"
                           xFract="0.53548622"
                           y3="2.19666"
                           yFract="0.49655497"
                           z3="12.64422"
                           zFract="0.75086346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.8218"
                           xFract="0.86952477"
                           y3="2.80571"
                           yFract="0.63423092"
                           z3="14.5612"
                           zFract="0.86470127"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24219"
                           xFract="0.45912736"
                           y3="1.91064"
                           yFract="0.43190014"
                           z3="8.46926"
                           zFract="0.50293793"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3105"
                           xFract="0.65821161"
                           y3="3.55374"
                           yFract="0.80332265"
                           z3="10.51856"
                           zFract="0.62463342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85776"
                           xFract="0.85356873"
                           y3="4.3343"
                           yFract="0.97976824"
                           z3="4.34876"
                           zFract="0.25824645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3874"
                           xFract="0.3526962"
                           y3="0.71747"
                           yFract="0.16218429"
                           z3="6.33279"
                           zFract="0.37606595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54957"
                           xFract="0.18452039"
                           y3="0.68068"
                           yFract="0.15386773"
                           z3="16.81129"
                           zFract="0.99832045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.56987"
                           xFract="0.0299526"
                           y3="1.25205"
                           yFract="0.28302558"
                           z3="2.17804"
                           zFract="0.12934057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.22093"
                           xFract="0.04750388"
                           y3="4.26705"
                           yFract="0.96456548"
                           z3="12.49185"
                           zFract="0.74181513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62419"
                           xFract="0.40428328"
                           y3="0.76376"
                           yFract="0.17264819"
                           z3="14.60461"
                           zFract="0.86727912"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.37415"
                           xFract="0.93714986"
                           y3="4.17938"
                           yFract="0.94474871"
                           z3="8.41691"
                           zFract="0.49982918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09043"
                           xFract="0.12647747"
                           y3="1.27565"
                           yFract="0.28836046"
                           z3="10.43813"
                           zFract="0.61985717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22042"
                           xFract="0.86651588"
                           y3="2.08866"
                           yFract="0.47214197"
                           z3="4.25345"
                           zFract="0.25258657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17976"
                           xFract="0.37523915"
                           y3="3.00861"
                           yFract="0.68009585"
                           z3="6.47006"
                           zFract="0.38421758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72944"
                           xFract="0.17008986"
                           y3="2.76831"
                           yFract="0.62577587"
                           z3="0.14527"
                           zFract="0.0086267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.94091"
                           xFract="0.02075624"
                           y3="3.54539"
                           yFract="0.80143442"
                           z3="2.12026"
                           zFract="0.12590937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.00523"
                           xFract="0.05737544"
                           y3="2.24874"
                           yFract="0.5083271"
                           z3="12.5773"
                           zFract="0.74688949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.19699"
                           xFract="0.37345032"
                           y3="2.96294"
                           yFract="0.66977216"
                           z3="14.6786"
                           zFract="0.87167294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80219"
                           xFract="0.99291784"
                           y3="2.19936"
                           yFract="0.49716582"
                           z3="8.42892"
                           zFract="0.50054239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29342"
                           xFract="0.15882693"
                           y3="3.6455"
                           yFract="0.82406441"
                           z3="10.45654"
                           zFract="0.62095043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56429"
                           xFract="0.36602313"
                           y3="4.2158"
                           yFract="0.9529808"
                           z3="4.12793"
                           zFract="0.2451327"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05745"
                           xFract="0.89037155"
                           y3="0.84995"
                           yFract="0.19213196"
                           z3="6.33847"
                           zFract="0.37640325"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05767"
                           xFract="0.66514575"
                           y3="0.58891"
                           yFract="0.13312369"
                           z3="0.1444"
                           zFract="0.00857504"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01113"
                           xFract="0.53900562"
                           y3="1.28553"
                           yFract="0.2905943"
                           z3="2.0491"
                           zFract="0.12168361"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84281"
                           xFract="0.56106798"
                           y3="0.04022"
                           yFract="0.00909235"
                           z3="12.62897"
                           zFract="0.74995786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22366"
                           xFract="0.92071128"
                           y3="0.8305"
                           yFract="0.18773532"
                           z3="14.57666"
                           zFract="0.86561934"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0615"
                           xFract="0.50434978"
                           y3="4.35576"
                           yFract="0.98461887"
                           z3="8.49134"
                           zFract="0.50424913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48265"
                           xFract="0.64205906"
                           y3="1.38061"
                           yFract="0.31208722"
                           z3="10.5171"
                           zFract="0.62454672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72845"
                           xFract="0.37409385"
                           y3="2.04812"
                           yFract="0.46297736"
                           z3="4.1306"
                           zFract="0.24529126"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69386"
                           xFract="0.85166363"
                           y3="2.86928"
                           yFract="0.64860088"
                           z3="6.41597"
                           zFract="0.38100551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.90006"
                           xFract="0.68805652"
                           y3="2.79665"
                           yFract="0.63218271"
                           z3="0.08266"
                           zFract="0.00490868"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.61633"
                           xFract="0.52081885"
                           y3="3.54048"
                           yFract="0.80032508"
                           z3="2.12981"
                           zFract="0.12647649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.4757"
                           xFract="0.5376448"
                           y3="2.20088"
                           yFract="0.4975089"
                           z3="12.64535"
                           zFract="0.75093057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.83559"
                           xFract="0.87208421"
                           y3="2.80447"
                           yFract="0.63395062"
                           z3="14.55762"
                           zFract="0.86448867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23493"
                           xFract="0.45770611"
                           y3="1.91064"
                           yFract="0.43190014"
                           z3="8.4791"
                           zFract="0.50352227"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31156"
                           xFract="0.65787999"
                           y3="3.54897"
                           yFract="0.80224439"
                           z3="10.52577"
                           zFract="0.62506158"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86084"
                           xFract="0.8543254"
                           y3="4.33566"
                           yFract="0.98007566"
                           z3="4.34718"
                           zFract="0.25815263"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39877"
                           xFract="0.35330352"
                           y3="0.70315"
                           yFract="0.15894725"
                           z3="6.33749"
                           zFract="0.37634506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55086"
                           xFract="0.18534483"
                           y3="0.68574"
                           yFract="0.15501154"
                           z3="16.81022"
                           zFract="0.99825691"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57709"
                           xFract="0.02786442"
                           y3="1.24608"
                           yFract="0.28167606"
                           z3="2.18064"
                           zFract="0.12949497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.21238"
                           xFract="0.04854134"
                           y3="4.26142"
                           yFract="0.96329283"
                           z3="12.48948"
                           zFract="0.74167439"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62385"
                           xFract="0.40318141"
                           y3="0.7546"
                           yFract="0.17057757"
                           z3="14.6049"
                           zFract="0.86729634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36322"
                           xFract="0.93522377"
                           y3="4.18127"
                           yFract="0.94517594"
                           z3="8.4173"
                           zFract="0.49985234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09534"
                           xFract="0.12595819"
                           y3="1.27956"
                           yFract="0.28924431"
                           z3="10.43341"
                           zFract="0.61957688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22697"
                           xFract="0.86845707"
                           y3="2.09449"
                           yFract="0.47345984"
                           z3="4.24526"
                           zFract="0.25210022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18285"
                           xFract="0.37675504"
                           y3="3.01667"
                           yFract="0.68191781"
                           z3="6.48312"
                           zFract="0.38499314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73498"
                           xFract="0.16970269"
                           y3="2.77448"
                           yFract="0.6271706"
                           z3="0.14078"
                           zFract="0.00836007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.94974"
                           xFract="0.01848059"
                           y3="3.54055"
                           yFract="0.80034033"
                           z3="2.12041"
                           zFract="0.12591828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.99359"
                           xFract="0.06014467"
                           y3="2.25308"
                           yFract="0.50930816"
                           z3="12.5809"
                           zFract="0.74710327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20241"
                           xFract="0.37354613"
                           y3="2.9544"
                           yFract="0.6678417"
                           z3="14.68199"
                           zFract="0.87187425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80063"
                           xFract="0.99193317"
                           y3="2.19335"
                           yFract="0.49580726"
                           z3="8.42597"
                           zFract="0.5003672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29825"
                           xFract="0.15775819"
                           y3="3.64441"
                           yFract="0.82381802"
                           z3="10.4631"
                           zFract="0.62133999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56542"
                           xFract="0.36613647"
                           y3="4.21876"
                           yFract="0.9536499"
                           z3="4.12113"
                           zFract="0.24472889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05282"
                           xFract="0.8888876"
                           y3="0.84484"
                           yFract="0.19097684"
                           z3="6.34628"
                           zFract="0.37686704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06161"
                           xFract="0.66662686"
                           y3="0.59519"
                           yFract="0.13454328"
                           z3="0.13689"
                           zFract="0.00812907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00494"
                           xFract="0.5370343"
                           y3="1.27881"
                           yFract="0.28907524"
                           z3="2.0559"
                           zFract="0.12208742"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85342"
                           xFract="0.56269069"
                           y3="0.0362"
                           yFract="0.00818363"
                           z3="12.61258"
                           zFract="0.74898455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22856"
                           xFract="0.92206612"
                           y3="0.8340"
                           yFract="0.1885265"
                           z3="14.58162"
                           zFract="0.86591389"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05647"
                           xFract="0.50484797"
                           y3="4.36888"
                           yFract="0.98758464"
                           z3="8.48954"
                           zFract="0.50414224"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47347"
                           xFract="0.64098643"
                           y3="1.38702"
                           yFract="0.3135362"
                           z3="10.51924"
                           zFract="0.6246738"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72253"
                           xFract="0.37276086"
                           y3="2.04658"
                           yFract="0.46262924"
                           z3="4.12898"
                           zFract="0.24519505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6960"
                           xFract="0.8515796"
                           y3="2.86483"
                           yFract="0.64759496"
                           z3="6.41519"
                           zFract="0.38095919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.90702"
                           xFract="0.69069397"
                           y3="2.80793"
                           yFract="0.63473255"
                           z3="0.07404"
                           zFract="0.00439679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.5984"
                           xFract="0.51697197"
                           y3="3.5375"
                           yFract="0.79965145"
                           z3="2.12708"
                           zFract="0.12631437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.48398"
                           xFract="0.53972123"
                           y3="2.20491"
                           yFract="0.49841988"
                           z3="12.64575"
                           zFract="0.75095432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.84925"
                           xFract="0.8748047"
                           y3="2.80488"
                           yFract="0.63404331"
                           z3="14.55536"
                           zFract="0.86435446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22734"
                           xFract="0.45631632"
                           y3="1.91149"
                           yFract="0.43209228"
                           z3="8.48861"
                           zFract="0.50408701"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31179"
                           xFract="0.65734859"
                           y3="3.54387"
                           yFract="0.80109154"
                           z3="10.53326"
                           zFract="0.62550636"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86507"
                           xFract="0.85516026"
                           y3="4.33572"
                           yFract="0.98008923"
                           z3="4.34413"
                           zFract="0.25797151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41022"
                           xFract="0.35392425"
                           y3="0.68881"
                           yFract="0.1557057"
                           z3="6.34201"
                           zFract="0.37661347"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55192"
                           xFract="0.18605191"
                           y3="0.69016"
                           yFract="0.15601068"
                           z3="16.80914"
                           zFract="0.99819277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58462"
                           xFract="0.02576754"
                           y3="1.24057"
                           yFract="0.28043052"
                           z3="2.18309"
                           zFract="0.12964046"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.2049"
                           xFract="0.04955469"
                           y3="4.25743"
                           yFract="0.96239089"
                           z3="12.48822"
                           zFract="0.74159957"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62324"
                           xFract="0.40194982"
                           y3="0.74476"
                           yFract="0.16835324"
                           z3="14.60593"
                           zFract="0.86735751"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35365"
                           xFract="0.9336419"
                           y3="4.18385"
                           yFract="0.94575915"
                           z3="8.41756"
                           zFract="0.49986778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10025"
                           xFract="0.12553046"
                           y3="1.28428"
                           yFract="0.29031127"
                           z3="10.4293"
                           zFract="0.61933281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23362"
                           xFract="0.87039298"
                           y3="2.1001"
                           yFract="0.47472798"
                           z3="4.23648"
                           zFract="0.25157883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1860"
                           xFract="0.37827816"
                           y3="3.02469"
                           yFract="0.68373074"
                           z3="6.49523"
                           zFract="0.38571228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74048"
                           xFract="0.16935613"
                           y3="2.78094"
                           yFract="0.62863088"
                           z3="0.13555"
                           zFract="0.00804949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.9586"
                           xFract="0.01617873"
                           y3="3.53553"
                           yFract="0.79920556"
                           z3="2.12095"
                           zFract="0.12595034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.98158"
                           xFract="0.06288009"
                           y3="2.25648"
                           yFract="0.51007673"
                           z3="12.58357"
                           zFract="0.74726183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.20912"
                           xFract="0.37396907"
                           y3="2.94652"
                           yFract="0.66606042"
                           z3="14.68602"
                           zFract="0.87211357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79949"
                           xFract="0.99097194"
                           y3="2.18682"
                           yFract="0.49433115"
                           z3="8.4235"
                           zFract="0.50022052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30221"
                           xFract="0.15676482"
                           y3="3.64248"
                           yFract="0.82338174"
                           z3="10.46905"
                           zFract="0.62169332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56718"
                           xFract="0.36615587"
                           y3="4.22198"
                           yFract="0.95437778"
                           z3="4.11502"
                           zFract="0.24436606"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04748"
                           xFract="0.88726918"
                           y3="0.83977"
                           yFract="0.18983077"
                           z3="6.3553"
                           zFract="0.37740268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06643"
                           xFract="0.66821808"
                           y3="0.60092"
                           yFract="0.13583855"
                           z3="0.12747"
                           zFract="0.00756967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99775"
                           xFract="0.53494521"
                           y3="1.27278"
                           yFract="0.28771216"
                           z3="2.06387"
                           zFract="0.12256071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86424"
                           xFract="0.56434094"
                           y3="0.03206"
                           yFract="0.00724779"
                           z3="12.5959"
                           zFract="0.74799403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23342"
                           xFract="0.92322437"
                           y3="0.83583"
                           yFract="0.18894017"
                           z3="14.5874"
                           zFract="0.86625712"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05057"
                           xFract="0.50514194"
                           y3="4.3817"
                           yFract="0.9904826"
                           z3="8.48758"
                           zFract="0.50402585"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46504"
                           xFract="0.64005836"
                           y3="1.39341"
                           yFract="0.31498065"
                           z3="10.52175"
                           zFract="0.62482285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71664"
                           xFract="0.37141114"
                           y3="2.04484"
                           yFract="0.46223592"
                           z3="4.12816"
                           zFract="0.24514636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69752"
                           xFract="0.85146914"
                           y3="2.86122"
                           yFract="0.64677892"
                           z3="6.41393"
                           zFract="0.38088436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91329"
                           xFract="0.69325624"
                           y3="2.81974"
                           yFract="0.6374022"
                           z3="0.06465"
                           zFract="0.00383917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.58109"
                           xFract="0.51317187"
                           y3="3.53386"
                           yFract="0.79882862"
                           z3="2.12422"
                           zFract="0.12614453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.4920"
                           xFract="0.54171624"
                           y3="2.20867"
                           yFract="0.49926983"
                           z3="12.64552"
                           zFract="0.75094066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.86269"
                           xFract="0.87766409"
                           y3="2.8069"
                           yFract="0.63449993"
                           z3="14.55447"
                           zFract="0.86430161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21942"
                           xFract="0.45496366"
                           y3="1.91324"
                           yFract="0.43248787"
                           z3="8.49771"
                           zFract="0.50462741"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31115"
                           xFract="0.65662087"
                           y3="3.53854"
                           yFract="0.79988669"
                           z3="10.5409"
                           zFract="0.62596006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s1s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87039"
                           xFract="0.8560661"
                           y3="4.33452"
                           yFract="0.97981797"
                           z3="4.33971"
                           zFract="0.25770903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42164"
                           xFract="0.35455267"
                           y3="0.67459"
                           yFract="0.15249128"
                           z3="6.34633"
                           zFract="0.37687001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55276"
                           xFract="0.1866515"
                           y3="0.69401"
                           yFract="0.15688097"
                           z3="16.80809"
                           zFract="0.99813042"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5925"
                           xFract="0.02365188"
                           y3="1.2355"
                           yFract="0.27928445"
                           z3="2.18533"
                           zFract="0.12977348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.19848"
                           xFract="0.05055606"
                           y3="4.25517"
                           yFract="0.96188002"
                           z3="12.48814"
                           zFract="0.74159482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62249"
                           xFract="0.4006185"
                           y3="0.73428"
                           yFract="0.16598424"
                           z3="14.60759"
                           zFract="0.86745609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3455"
                           xFract="0.93240471"
                           y3="4.18702"
                           yFract="0.94647572"
                           z3="8.41774"
                           zFract="0.49987847"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10523"
                           xFract="0.12517267"
                           y3="1.28974"
                           yFract="0.2915455"
                           z3="10.42588"
                           zFract="0.61912972"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24033"
                           xFract="0.87231012"
                           y3="2.10544"
                           yFract="0.47593509"
                           z3="4.22718"
                           zFract="0.25102656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18922"
                           xFract="0.37979125"
                           y3="3.0325"
                           yFract="0.68549619"
                           z3="6.50634"
                           zFract="0.38637203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7459"
                           xFract="0.169058"
                           y3="2.78769"
                           yFract="0.63015672"
                           z3="0.1296"
                           zFract="0.00769616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.96756"
                           xFract="0.01383695"
                           y3="3.53033"
                           yFract="0.7980301"
                           z3="2.12184"
                           zFract="0.1260032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.96918"
                           xFract="0.06557883"
                           y3="2.25888"
                           yFract="0.51061925"
                           z3="12.58533"
                           zFract="0.74736634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.21722"
                           xFract="0.37474777"
                           y3="2.93938"
                           yFract="0.66444643"
                           z3="14.69067"
                           zFract="0.8723897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79872"
                           xFract="0.99004133"
                           y3="2.17992"
                           yFract="0.49277141"
                           z3="8.42156"
                           zFract="0.50010532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30528"
                           xFract="0.15585074"
                           y3="3.63971"
                           yFract="0.82275558"
                           z3="10.47425"
                           zFract="0.62200212"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56955"
                           xFract="0.36608862"
                           y3="4.22549"
                           yFract="0.95517122"
                           z3="4.10967"
                           zFract="0.24404835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04153"
                           xFract="0.885537"
                           y3="0.83475"
                           yFract="0.188696"
                           z3="6.36538"
                           zFract="0.37800127"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07205"
                           xFract="0.66991053"
                           y3="0.60616"
                           yFract="0.13702305"
                           z3="0.11627"
                           zFract="0.00690457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98958"
                           xFract="0.53274452"
                           y3="1.26746"
                           yFract="0.28650957"
                           z3="2.07284"
                           zFract="0.12309338"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87524"
                           xFract="0.56601965"
                           y3="0.02786"
                           yFract="0.00629838"
                           z3="12.5791"
                           zFract="0.74699638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23819"
                           xFract="0.92416721"
                           y3="0.83591"
                           yFract="0.18895826"
                           z3="14.59393"
                           zFract="0.8666449"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04375"
                           xFract="0.50521512"
                           y3="4.39416"
                           yFract="0.99329918"
                           z3="8.48557"
                           zFract="0.50390649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45739"
                           xFract="0.63927056"
                           y3="1.39969"
                           yFract="0.31640024"
                           z3="10.52462"
                           zFract="0.62499329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71082"
                           xFract="0.37005817"
                           y3="2.04295"
                           yFract="0.46180868"
                           z3="4.1282"
                           zFract="0.24514874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69843"
                           xFract="0.85133195"
                           y3="2.85843"
                           yFract="0.64614824"
                           z3="6.41217"
                           zFract="0.38077985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91877"
                           xFract="0.69571811"
                           y3="2.83203"
                           yFract="0.64018035"
                           z3="0.05456"
                           zFract="0.00323999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.56445"
                           xFract="0.50942381"
                           y3="3.52952"
                           yFract="0.79784756"
                           z3="2.12114"
                           zFract="0.12596163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.49979"
                           xFract="0.54362666"
                           y3="2.21208"
                           yFract="0.50004066"
                           z3="12.64475"
                           zFract="0.75089493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.87583"
                           xFract="0.88063881"
                           y3="2.81046"
                           yFract="0.63530467"
                           z3="14.55494"
                           zFract="0.86432952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21118"
                           xFract="0.4536546"
                           y3="1.91593"
                           yFract="0.43309594"
                           z3="8.5063"
                           zFract="0.50513751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30963"
                           xFract="0.6557028"
                           y3="3.53305"
                           yFract="0.79864568"
                           z3="10.54855"
                           zFract="0.62641434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87673"
                           xFract="0.8570326"
                           y3="4.33209"
                           yFract="0.97926867"
                           z3="4.33405"
                           zFract="0.25737292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43287"
                           xFract="0.35517102"
                           y3="0.66061"
                           yFract="0.1493311"
                           z3="6.35046"
                           zFract="0.37711526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55342"
                           xFract="0.18715934"
                           y3="0.69736"
                           yFract="0.15763824"
                           z3="16.80713"
                           zFract="0.99807341"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60073"
                           xFract="0.02151743"
                           y3="1.23087"
                           yFract="0.27823784"
                           z3="2.18728"
                           zFract="0.12988928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.19313"
                           xFract="0.05155254"
                           y3="4.25472"
                           yFract="0.9617783"
                           z3="12.4893"
                           zFract="0.7416637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62172"
                           xFract="0.39921883"
                           y3="0.72323"
                           yFract="0.16348638"
                           z3="14.60979"
                           zFract="0.86758673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33881"
                           xFract="0.93151097"
                           y3="4.1907"
                           yFract="0.94730759"
                           z3="8.41787"
                           zFract="0.49988619"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11031"
                           xFract="0.12486764"
                           y3="1.29584"
                           yFract="0.2929244"
                           z3="10.42323"
                           zFract="0.61897235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24705"
                           xFract="0.8741953"
                           y3="2.11048"
                           yFract="0.47707439"
                           z3="4.21745"
                           zFract="0.25044875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19257"
                           xFract="0.38128684"
                           y3="3.03993"
                           yFract="0.68717574"
                           z3="6.51642"
                           zFract="0.38697062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7512"
                           xFract="0.16881614"
                           y3="2.79473"
                           yFract="0.63174811"
                           z3="0.12296"
                           zFract="0.00730185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.97665"
                           xFract="0.0114505"
                           y3="3.52496"
                           yFract="0.79681621"
                           z3="2.12305"
                           zFract="0.12607505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.95639"
                           xFract="0.06823525"
                           y3="2.26023"
                           yFract="0.51092442"
                           z3="12.58618"
                           zFract="0.74741682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.2268"
                           xFract="0.37590096"
                           y3="2.93299"
                           yFract="0.66300197"
                           z3="14.69589"
                           zFract="0.87269969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79826"
                           xFract="0.98914202"
                           y3="2.17276"
                           yFract="0.49115289"
                           z3="8.42017"
                           zFract="0.50002278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30743"
                           xFract="0.15502296"
                           y3="3.63611"
                           yFract="0.8219418"
                           z3="10.47856"
                           zFract="0.62225806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57248"
                           xFract="0.36594566"
                           y3="4.2293"
                           yFract="0.95603247"
                           z3="4.10516"
                           zFract="0.24378053"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.03509"
                           xFract="0.88371228"
                           y3="0.82976"
                           yFract="0.18756801"
                           z3="6.3763"
                           zFract="0.37864975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07837"
                           xFract="0.67168803"
                           y3="0.61094"
                           yFract="0.13810357"
                           z3="0.10344"
                           zFract="0.00614267"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98044"
                           xFract="0.53043871"
                           y3="1.26289"
                           yFract="0.28547652"
                           z3="2.08258"
                           zFract="0.12367178"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88638"
                           xFract="0.56773254"
                           y3="0.02372"
                           yFract="0.00536254"
                           z3="12.56235"
                           zFract="0.7460017"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24281"
                           xFract="0.92487498"
                           y3="0.83417"
                           yFract="0.18856493"
                           z3="14.60115"
                           zFract="0.86707365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0360"
                           xFract="0.50505763"
                           y3="4.40619"
                           yFract="0.99601856"
                           z3="8.48365"
                           zFract="0.50379247"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45058"
                           xFract="0.63862685"
                           y3="1.40579"
                           yFract="0.31777915"
                           z3="10.52784"
                           zFract="0.6251845"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70512"
                           xFract="0.368714"
                           y3="2.04093"
                           yFract="0.46135206"
                           z3="4.12913"
                           zFract="0.24520396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6987"
                           xFract="0.85116102"
                           y3="2.85645"
                           yFract="0.64570066"
                           z3="6.40989"
                           zFract="0.38064445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92338"
                           xFract="0.69805713"
                           y3="2.84474"
                           yFract="0.64305345"
                           z3="0.04383"
                           zFract="0.0026028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.54855"
                           xFract="0.50573925"
                           y3="3.52446"
                           yFract="0.79670374"
                           z3="2.11778"
                           zFract="0.1257621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.50742"
                           xFract="0.54545829"
                           y3="2.21507"
                           yFract="0.50071655"
                           z3="12.64357"
                           zFract="0.75082486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.88862"
                           xFract="0.88371003"
                           y3="2.81548"
                           yFract="0.63643944"
                           z3="14.55676"
                           zFract="0.8644376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20263"
                           xFract="0.45239448"
                           y3="1.91959"
                           yFract="0.43392328"
                           z3="8.51431"
                           zFract="0.50561318"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30721"
                           xFract="0.65460289"
                           y3="3.52751"
                           yFract="0.79739336"
                           z3="10.5561"
                           zFract="0.62686269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88401"
                           xFract="0.85804862"
                           y3="4.32847"
                           yFract="0.97845037"
                           z3="4.32728"
                           zFract="0.25697089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44377"
                           xFract="0.35576658"
                           y3="0.6470"
                           yFract="0.14625457"
                           z3="6.35439"
                           zFract="0.37734864"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55393"
                           xFract="0.18759147"
                           y3="0.7003"
                           yFract="0.15830283"
                           z3="16.80629"
                           zFract="0.99802353"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60933"
                           xFract="0.01935802"
                           y3="1.22666"
                           yFract="0.27728616"
                           z3="2.18887"
                           zFract="0.1299837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18882"
                           xFract="0.05255565"
                           y3="4.25613"
                           yFract="0.96209703"
                           z3="12.49172"
                           zFract="0.74180741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62106"
                           xFract="0.39778192"
                           y3="0.71166"
                           yFract="0.16087099"
                           z3="14.61243"
                           zFract="0.8677435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33363"
                           xFract="0.93095919"
                           y3="4.19479"
                           yFract="0.94823213"
                           z3="8.4180"
                           zFract="0.49989391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11552"
                           xFract="0.12459706"
                           y3="1.30247"
                           yFract="0.29442311"
                           z3="10.42141"
                           zFract="0.61886427"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25374"
                           xFract="0.87603506"
                           y3="2.11517"
                           yFract="0.47813456"
                           z3="4.20738"
                           zFract="0.24985075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19605"
                           xFract="0.38274685"
                           y3="3.04682"
                           yFract="0.68873322"
                           z3="6.52542"
                           zFract="0.38750508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75632"
                           xFract="0.1686423"
                           y3="2.80206"
                           yFract="0.63340505"
                           z3="0.11563"
                           zFract="0.00686656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.98592"
                           xFract="0.00900734"
                           y3="3.5194"
                           yFract="0.79555937"
                           z3="2.12452"
                           zFract="0.12616234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.94323"
                           xFract="0.07084203"
                           y3="2.2605"
                           yFract="0.51098546"
                           z3="12.58618"
                           zFract="0.74741682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.23794"
                           xFract="0.37744884"
                           y3="2.92739"
                           yFract="0.6617361"
                           z3="14.70167"
                           zFract="0.87304293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79805"
                           xFract="0.98828035"
                           y3="2.1655"
                           yFract="0.48951177"
                           z3="8.41937"
                           zFract="0.49997527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30867"
                           xFract="0.15428516"
                           y3="3.63173"
                           yFract="0.8209517"
                           z3="10.4819"
                           zFract="0.6224564"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57592"
                           xFract="0.36573789"
                           y3="4.23342"
                           yFract="0.95696379"
                           z3="4.10153"
                           zFract="0.24356497"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.02828"
                           xFract="0.88181738"
                           y3="0.82479"
                           yFract="0.18644454"
                           z3="6.38784"
                           zFract="0.37933504"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08527"
                           xFract="0.67353498"
                           y3="0.61533"
                           yFract="0.13909593"
                           z3="0.08912"
                           zFract="0.0052923"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97039"
                           xFract="0.52803951"
                           y3="1.25907"
                           yFract="0.28461301"
                           z3="2.09287"
                           zFract="0.12428284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89761"
                           xFract="0.56948114"
                           y3="0.01974"
                           yFract="0.00446286"
                           z3="12.54585"
                           zFract="0.74502186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24725"
                           xFract="0.92534067"
                           y3="0.8306"
                           yFract="0.18775794"
                           z3="14.6090"
                           zFract="0.86753982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02731"
                           xFract="0.50466074"
                           y3="4.41773"
                           yFract="0.99862717"
                           z3="8.48193"
                           zFract="0.50369033"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44464"
                           xFract="0.63812182"
                           y3="1.41161"
                           yFract="0.31909476"
                           z3="10.53135"
                           zFract="0.62539294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69957"
                           xFract="0.36739016"
                           y3="2.03883"
                           yFract="0.46087735"
                           z3="4.13101"
                           zFract="0.2453156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69834"
                           xFract="0.85095717"
                           y3="2.85527"
                           yFract="0.64543393"
                           z3="6.40709"
                           zFract="0.38047818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92706"
                           xFract="0.70025366"
                           y3="2.8578"
                           yFract="0.64600566"
                           z3="0.0325"
                           zFract="0.00192998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.53342"
                           xFract="0.50212291"
                           y3="3.51867"
                           yFract="0.79539491"
                           z3="2.11407"
                           zFract="0.12554178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.51495"
                           xFract="0.54721609"
                           y3="2.21758"
                           yFract="0.50128394"
                           z3="12.6421"
                           zFract="0.75073757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9010"
                           xFract="0.8868547"
                           y3="2.82186"
                           yFract="0.63788164"
                           z3="14.5599"
                           zFract="0.86462407"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19379"
                           xFract="0.45119175"
                           y3="1.92426"
                           yFract="0.43497893"
                           z3="8.52164"
                           zFract="0.50604846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30392"
                           xFract="0.65333493"
                           y3="3.52199"
                           yFract="0.79614557"
                           z3="10.56337"
                           zFract="0.62729441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s11s19s20;s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s24;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89215"
                           xFract="0.85910414"
                           y3="4.32371"
                           yFract="0.97737438"
                           z3="4.31955"
                           zFract="0.25651185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45418"
                           xFract="0.35632725"
                           y3="0.63393"
                           yFract="0.1433001"
                           z3="6.35808"
                           zFract="0.37756777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55433"
                           xFract="0.18796252"
                           y3="0.70289"
                           yFract="0.1588883"
                           z3="16.80563"
                           zFract="0.99798434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.61834"
                           xFract="0.01716355"
                           y3="1.22285"
                           yFract="0.27642491"
                           z3="2.19001"
                           zFract="0.1300514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18551"
                           xFract="0.05357662"
                           y3="4.25943"
                           yFract="0.96284299"
                           z3="12.49541"
                           zFract="0.74202654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62063"
                           xFract="0.39634031"
                           y3="0.69965"
                           yFract="0.15815613"
                           z3="14.61544"
                           zFract="0.86792225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32996"
                           xFract="0.93073804"
                           y3="4.19919"
                           yFract="0.94922675"
                           z3="8.41821"
                           zFract="0.49990638"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12088"
                           xFract="0.12434572"
                           y3="1.30953"
                           yFract="0.29601902"
                           z3="10.42049"
                           zFract="0.61880964"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26036"
                           xFract="0.87781477"
                           y3="2.11945"
                           yFract="0.47910206"
                           z3="4.19707"
                           zFract="0.24923851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19971"
                           xFract="0.38416184"
                           y3="3.0530"
                           yFract="0.69013021"
                           z3="6.5333"
                           zFract="0.38797302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76124"
                           xFract="0.16854039"
                           y3="2.80968"
                           yFract="0.63512755"
                           z3="0.10766"
                           zFract="0.00639327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.9954"
                           xFract="0.00650273"
                           y3="3.51366"
                           yFract="0.79426184"
                           z3="2.12618"
                           zFract="0.12626092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92973"
                           xFract="0.07339443"
                           y3="2.2597"
                           yFract="0.51080462"
                           z3="12.58539"
                           zFract="0.7473699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.25068"
                           xFract="0.37939698"
                           y3="2.92256"
                           yFract="0.66064428"
                           z3="14.70795"
                           zFract="0.87341586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79802"
                           xFract="0.98745843"
                           y3="2.15828"
                           yFract="0.48787969"
                           z3="8.41917"
                           zFract="0.49996339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30901"
                           xFract="0.15364104"
                           y3="3.62662"
                           yFract="0.81979659"
                           z3="10.4842"
                           zFract="0.62259299"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57981"
                           xFract="0.36547481"
                           y3="4.23783"
                           yFract="0.95796067"
                           z3="4.09885"
                           zFract="0.24340582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.02119"
                           xFract="0.87986881"
                           y3="0.81983"
                           yFract="0.18532333"
                           z3="6.39977"
                           zFract="0.38004349"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09263"
                           xFract="0.67543244"
                           y3="0.61937"
                           yFract="0.14000917"
                           z3="0.07348"
                           zFract="0.00436353"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95946"
                           xFract="0.52555395"
                           y3="1.25601"
                           yFract="0.28392129"
                           z3="2.10348"
                           zFract="0.12491291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90884"
                           xFract="0.57125686"
                           y3="0.0160"
                           yFract="0.00361744"
                           z3="12.52978"
                           zFract="0.74406756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25145"
                           xFract="0.92555368"
                           y3="0.82521"
                           yFract="0.18653953"
                           z3="14.61739"
                           zFract="0.86803805"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.57179"
                           xFract="0.50401863"
                           y3="0.00489"
                           yFract="0.00110595"
                           z3="8.48053"
                           zFract="0.50360719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4396"
                           xFract="0.63775567"
                           y3="1.4171"
                           yFract="0.32033577"
                           z3="10.53513"
                           zFract="0.62561741"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69421"
                           xFract="0.36610011"
                           y3="2.0367"
                           yFract="0.46039586"
                           z3="4.13389"
                           zFract="0.24548663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69735"
                           xFract="0.85071589"
                           y3="2.85485"
                           yFract="0.64533898"
                           z3="6.40374"
                           zFract="0.38027924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92973"
                           xFract="0.70228636"
                           y3="2.87116"
                           yFract="0.64902569"
                           z3="0.02066"
                           zFract="0.00122687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51912"
                           xFract="0.49858768"
                           y3="3.51216"
                           yFract="0.79392332"
                           z3="2.10998"
                           zFract="0.1252989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.52243"
                           xFract="0.54889968"
                           y3="2.21952"
                           yFract="0.50172248"
                           z3="12.64047"
                           zFract="0.75064077"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91294"
                           xFract="0.89005451"
                           y3="2.82949"
                           yFract="0.63960641"
                           z3="14.5643"
                           zFract="0.86488536"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1847"
                           xFract="0.45005875"
                           y3="1.92998"
                           yFract="0.43627193"
                           z3="8.52822"
                           zFract="0.50643921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29979"
                           xFract="0.65191608"
                           y3="3.51659"
                           yFract="0.7949249"
                           z3="10.57019"
                           zFract="0.62769941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s19s20;s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90104"
                           xFract="0.86018442"
                           y3="4.31787"
                           yFract="0.97605425"
                           z3="4.3110"
                           zFract="0.25600412"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46394"
                           xFract="0.35683528"
                           y3="0.62152"
                           yFract="0.14049482"
                           z3="6.36153"
                           zFract="0.37777265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55466"
                           xFract="0.1882916"
                           y3="0.70523"
                           yFract="0.15941725"
                           z3="16.80521"
                           zFract="0.9979594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.62776"
                           xFract="0.01493177"
                           y3="1.21942"
                           yFract="0.27564956"
                           z3="2.19064"
                           zFract="0.13008881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18314"
                           xFract="0.05462492"
                           y3="4.2646"
                           yFract="0.96401167"
                           z3="12.50036"
                           zFract="0.74232049"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62055"
                           xFract="0.39492653"
                           y3="0.68728"
                           yFract="0.15535989"
                           z3="14.61871"
                           zFract="0.86811643"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32781"
                           xFract="0.93084158"
                           y3="4.20383"
                           yFract="0.95027562"
                           z3="8.41856"
                           zFract="0.49992717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1264"
                           xFract="0.12409583"
                           y3="1.31688"
                           yFract="0.29768049"
                           z3="10.42053"
                           zFract="0.61881201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26685"
                           xFract="0.87951478"
                           y3="2.12325"
                           yFract="0.47996105"
                           z3="4.18663"
                           zFract="0.24861854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.20354"
                           xFract="0.38550952"
                           y3="3.05829"
                           yFract="0.69132601"
                           z3="6.54003"
                           zFract="0.38837268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76592"
                           xFract="0.16851824"
                           y3="2.81759"
                           yFract="0.6369156"
                           z3="0.09906"
                           zFract="0.00588257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-2.00513"
                           xFract="0.00393222"
                           y3="3.50777"
                           yFract="0.79293041"
                           z3="2.12798"
                           zFract="0.12636781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91597"
                           xFract="0.0758768"
                           y3="2.25783"
                           yFract="0.51038191"
                           z3="12.58389"
                           zFract="0.74728083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.26507"
                           xFract="0.38175515"
                           y3="2.9185"
                           yFract="0.65972652"
                           z3="14.71468"
                           zFract="0.87381551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79809"
                           xFract="0.98667418"
                           y3="2.15122"
                           yFract="0.48628378"
                           z3="8.41958"
                           zFract="0.49998774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30849"
                           xFract="0.15308842"
                           y3="3.62083"
                           yFract="0.81848776"
                           z3="10.48545"
                           zFract="0.62266722"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58407"
                           xFract="0.36517093"
                           y3="4.24252"
                           yFract="0.95902084"
                           z3="4.09715"
                           zFract="0.24330486"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.01395"
                           xFract="0.87789312"
                           y3="0.81489"
                           yFract="0.18420664"
                           z3="6.41185"
                           zFract="0.38076084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10033"
                           xFract="0.67736367"
                           y3="0.62312"
                           yFract="0.14085686"
                           z3="0.05669"
                           zFract="0.00336647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.94771"
                           xFract="0.52299375"
                           y3="1.25371"
                           yFract="0.28340138"
                           z3="2.1142"
                           zFract="0.1255495"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92001"
                           xFract="0.5730604"
                           y3="0.01261"
                           yFract="0.00285113"
                           z3="12.51436"
                           zFract="0.74315186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25539"
                           xFract="0.92551347"
                           y3="0.81803"
                           yFract="0.18491649"
                           z3="14.62625"
                           zFract="0.86856419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.56128"
                           xFract="0.50312756"
                           y3="0.01521"
                           yFract="0.00343878"
                           z3="8.47957"
                           zFract="0.50355018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43549"
                           xFract="0.63752411"
                           y3="1.42217"
                           yFract="0.32148184"
                           z3="10.53911"
                           zFract="0.62585376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68907"
                           xFract="0.36485427"
                           y3="2.03458"
                           yFract="0.45991664"
                           z3="4.13779"
                           zFract="0.24571823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69575"
                           xFract="0.85043884"
                           y3="2.85517"
                           yFract="0.64541132"
                           z3="6.39985"
                           zFract="0.38004824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93132"
                           xFract="0.70413025"
                           y3="2.88472"
                           yFract="0.65209092"
                           z3="0.00836"
                           zFract="0.00049645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50567"
                           xFract="0.49513747"
                           y3="3.50493"
                           yFract="0.79228898"
                           z3="2.10545"
                           zFract="0.12502989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.52996"
                           xFract="0.55052524"
                           y3="2.22086"
                           yFract="0.50202539"
                           z3="12.63885"
                           zFract="0.75054457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92445"
                           xFract="0.8932956"
                           y3="2.83823"
                           yFract="0.64158209"
                           z3="14.56991"
                           zFract="0.8652185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17541"
                           xFract="0.44900979"
                           y3="1.93679"
                           yFract="0.43781133"
                           z3="8.53398"
                           zFract="0.50678126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29487"
                           xFract="0.65036406"
                           y3="3.51138"
                           yFract="0.79374718"
                           z3="10.5764"
                           zFract="0.62806819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s9s15;;s4s9s19;s6;s6s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s19s20;s4s11s12s17s20s25s27;s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91057"
                           xFract="0.86127358"
                           y3="4.3110"
                           yFract="0.97450129"
                           z3="4.30179"
                           zFract="0.25545719"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47289"
                           xFract="0.35727741"
                           y3="0.60993"
                           yFract="0.1378749"
                           z3="6.3647"
                           zFract="0.37796089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55497"
                           xFract="0.18859529"
                           y3="0.70738"
                           yFract="0.15990326"
                           z3="16.80509"
                           zFract="0.99795227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63762"
                           xFract="0.01265454"
                           y3="1.21635"
                           yFract="0.27495558"
                           z3="2.19066"
                           zFract="0.13009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18162"
                           xFract="0.05571366"
                           y3="4.2716"
                           yFract="0.96559402"
                           z3="12.5065"
                           zFract="0.74268511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62095"
                           xFract="0.39357507"
                           y3="0.67463"
                           yFract="0.15250036"
                           z3="14.62219"
                           zFract="0.86832309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32718"
                           xFract="0.93125851"
                           y3="4.20861"
                           yFract="0.95135614"
                           z3="8.41911"
                           zFract="0.49995983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13207"
                           xFract="0.12383354"
                           y3="1.32438"
                           yFract="0.29937586"
                           z3="10.42157"
                           zFract="0.61887377"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27317"
                           xFract="0.88112047"
                           y3="2.12651"
                           yFract="0.48069797"
                           z3="4.17617"
                           zFract="0.24799738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.20757"
                           xFract="0.38677994"
                           y3="3.06255"
                           yFract="0.69228899"
                           z3="6.54558"
                           zFract="0.38870226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77034"
                           xFract="0.16857864"
                           y3="2.82578"
                           yFract="0.63876695"
                           z3="0.08986"
                           zFract="0.00533624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-2.01511"
                           xFract="0.00129468"
                           y3="3.50172"
                           yFract="0.79156281"
                           z3="2.12983"
                           zFract="0.12647767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90202"
                           xFract="0.07828221"
                           y3="2.25495"
                           yFract="0.50973089"
                           z3="12.58182"
                           zFract="0.7471579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.28111"
                           xFract="0.38451658"
                           y3="2.91515"
                           yFract="0.65896926"
                           z3="14.7218"
                           zFract="0.87423832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79818"
                           xFract="0.98592775"
                           y3="2.14446"
                           yFract="0.48475568"
                           z3="8.42059"
                           zFract="0.50004772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30718"
                           xFract="0.15262491"
                           y3="3.61446"
                           yFract="0.81704782"
                           z3="10.48565"
                           zFract="0.62267909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5886"
                           xFract="0.36484246"
                           y3="4.24746"
                           yFract="0.96013753"
                           z3="4.09649"
                           zFract="0.24326567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.00664"
                           xFract="0.87590374"
                           y3="0.80995"
                           yFract="0.18308995"
                           z3="6.42382"
                           zFract="0.38147167"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10823"
                           xFract="0.67930919"
                           y3="0.62665"
                           yFract="0.14165482"
                           z3="0.03893"
                           zFract="0.00231182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9352"
                           xFract="0.52036729"
                           y3="1.25214"
                           yFract="0.28304648"
                           z3="2.1248"
                           zFract="0.12617897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93101"
                           xFract="0.57488152"
                           y3="0.00967"
                           yFract="0.00218655"
                           z3="12.49979"
                           zFract="0.74228664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25901"
                           xFract="0.92521848"
                           y3="0.80915"
                           yFract="0.18290917"
                           z3="14.63549"
                           zFract="0.8691129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.54993"
                           xFract="0.50199067"
                           y3="0.02481"
                           yFract="0.00560886"
                           z3="8.47915"
                           zFract="0.50352524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43232"
                           xFract="0.63742007"
                           y3="1.42674"
                           yFract="0.32251489"
                           z3="10.54323"
                           zFract="0.62609842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68419"
                           xFract="0.36366498"
                           y3="2.03251"
                           yFract="0.45944871"
                           z3="4.14275"
                           zFract="0.24601277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69354"
                           xFract="0.85012374"
                           y3="2.85621"
                           yFract="0.64564641"
                           z3="6.39543"
                           zFract="0.37978576"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93179"
                           xFract="0.7057707"
                           y3="2.89842"
                           yFract="0.65518781"
                           z3="16.83526"
                           zFract="0.99974388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.49311"
                           xFract="0.49178577"
                           y3="3.49703"
                           yFract="0.79050318"
                           z3="2.10048"
                           zFract="0.12473475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.5376"
                           xFract="0.55209661"
                           y3="2.22153"
                           yFract="0.50217684"
                           z3="12.63736"
                           zFract="0.75045609"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93552"
                           xFract="0.89656019"
                           y3="2.84794"
                           yFract="0.64377703"
                           z3="14.57663"
                           zFract="0.86561756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16598"
                           xFract="0.44805889"
                           y3="1.94471"
                           yFract="0.43960164"
                           z3="8.53887"
                           zFract="0.50707165"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28923"
                           xFract="0.64870047"
                           y3="3.50643"
                           yFract="0.79262823"
                           z3="10.58179"
                           zFract="0.62838826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s4s11;s5s8;s6s13;s7;s5s8s13;s1s12;s2s15;;s4s9s19;s6;s6s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92062"
                           xFract="0.86235942"
                           y3="4.3032"
                           yFract="0.9727381"
                           z3="4.29206"
                           zFract="0.25487939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48088"
                           xFract="0.35764011"
                           y3="0.5993"
                           yFract="0.135472"
                           z3="6.36757"
                           zFract="0.37813132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55531"
                           xFract="0.18889468"
                           y3="0.70944"
                           yFract="0.16036892"
                           z3="16.80533"
                           zFract="0.99796652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.64793"
                           xFract="0.01032765"
                           y3="1.21362"
                           yFract="0.27433847"
                           z3="2.1900"
                           zFract="0.1300508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18085"
                           xFract="0.05685563"
                           y3="4.28037"
                           yFract="0.96757648"
                           z3="12.51376"
                           zFract="0.74311623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62192"
                           xFract="0.39231485"
                           y3="0.6618"
                           yFract="0.14960014"
                           z3="14.6258"
                           zFract="0.86853747"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32804"
                           xFract="0.93197617"
                           y3="4.21347"
                           yFract="0.95245474"
                           z3="8.41993"
                           zFract="0.50000852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13787"
                           xFract="0.12354579"
                           y3="1.33188"
                           yFract="0.30107123"
                           z3="10.42365"
                           zFract="0.61899729"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27927"
                           xFract="0.88261415"
                           y3="2.12916"
                           yFract="0.481297"
                           z3="4.16583"
                           zFract="0.24738335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.21179"
                           xFract="0.38795192"
                           y3="3.06561"
                           yFract="0.6929807"
                           z3="6.54993"
                           zFract="0.38896058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77447"
                           xFract="0.16872632"
                           y3="2.83424"
                           yFract="0.64067933"
                           z3="0.08012"
                           zFract="0.00475784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08283"
                           xFract="0.99859223"
                           y3="3.49553"
                           yFract="0.79016468"
                           z3="2.13163"
                           zFract="0.12658456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.88798"
                           xFract="0.08059899"
                           y3="2.25113"
                           yFract="0.50886738"
                           z3="12.57929"
                           zFract="0.74700766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.29878"
                           xFract="0.38767284"
                           y3="2.91247"
                           yFract="0.65836345"
                           z3="14.72923"
                           zFract="0.87467955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79821"
                           xFract="0.98521704"
                           y3="2.13812"
                           yFract="0.48332252"
                           z3="8.4222"
                           zFract="0.50014333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30517"
                           xFract="0.15224191"
                           y3="3.60759"
                           yFract="0.81549486"
                           z3="10.48485"
                           zFract="0.62263159"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59332"
                           xFract="0.36450166"
                           y3="4.25262"
                           yFract="0.96130394"
                           z3="4.09686"
                           zFract="0.24328764"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99939"
                           xFract="0.87392723"
                           y3="0.80502"
                           yFract="0.18197553"
                           z3="6.43542"
                           zFract="0.38216052"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11619"
                           xFract="0.68124611"
                           y3="0.6300"
                           yFract="0.14241209"
                           z3="0.02039"
                           zFract="0.00121084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92198"
                           xFract="0.51768321"
                           y3="1.25129"
                           yFract="0.28285433"
                           z3="2.13508"
                           zFract="0.12678944"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94175"
                           xFract="0.57671277"
                           y3="0.00727"
                           yFract="0.00164403"
                           z3="12.4863"
                           zFract="0.74148555"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26231"
                           xFract="0.92467887"
                           y3="0.79866"
                           yFract="0.18053791"
                           z3="14.6450"
                           zFract="0.86967764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.5378"
                           xFract="0.50061067"
                           y3="0.03361"
                           yFract="0.0075981"
                           z3="8.47936"
                           zFract="0.50353771"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43011"
                           xFract="0.63743953"
                           y3="1.43074"
                           yFract="0.32341909"
                           z3="10.54742"
                           zFract="0.62634724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67957"
                           xFract="0.36253675"
                           y3="2.03053"
                           yFract="0.45900113"
                           z3="4.14879"
                           zFract="0.24637145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.69077"
                           xFract="0.84977588"
                           y3="2.85793"
                           yFract="0.64603522"
                           z3="6.39048"
                           zFract="0.37949181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93106"
                           xFract="0.70718189"
                           y3="2.91217"
                           yFract="0.65829599"
                           z3="16.8223"
                           zFract="0.99897427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.48144"
                           xFract="0.48853709"
                           y3="3.4885"
                           yFract="0.78857498"
                           z3="2.09505"
                           zFract="0.1244123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.54544"
                           xFract="0.55362915"
                           y3="2.22151"
                           yFract="0.50217232"
                           z3="12.63616"
                           zFract="0.75038483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9462"
                           xFract="0.89984111"
                           y3="2.85847"
                           yFract="0.64615734"
                           z3="14.58435"
                           zFract="0.866076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15648"
                           xFract="0.447222"
                           y3="1.95376"
                           yFract="0.44164739"
                           z3="8.54285"
                           zFract="0.507308"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28295"
                           xFract="0.64694776"
                           y3="3.5018"
                           yFract="0.79158162"
                           z3="10.58619"
                           zFract="0.62864955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s1s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;;s4s9s12s19;s6;s6s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93107"
                           xFract="0.86342523"
                           y3="4.29453"
                           yFract="0.97077825"
                           z3="4.28196"
                           zFract="0.25427961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48774"
                           xFract="0.35790932"
                           y3="0.5898"
                           yFract="0.13332452"
                           z3="6.3701"
                           zFract="0.37828157"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55571"
                           xFract="0.18920356"
                           y3="0.71148"
                           yFract="0.16083006"
                           z3="16.80599"
                           zFract="0.99800571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.65867"
                           xFract="0.00795161"
                           y3="1.2112"
                           yFract="0.27379142"
                           z3="2.18859"
                           zFract="0.12996707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18073"
                           xFract="0.05805684"
                           y3="4.29079"
                           yFract="0.96993192"
                           z3="12.52203"
                           zFract="0.74360734"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62358"
                           xFract="0.3911818"
                           y3="0.6489"
                           yFract="0.1466841"
                           z3="14.62948"
                           zFract="0.868756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33037"
                           xFract="0.9329816"
                           y3="4.21833"
                           yFract="0.95355334"
                           z3="8.42109"
                           zFract="0.50007741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14375"
                           xFract="0.12322543"
                           y3="1.33923"
                           yFract="0.3027327"
                           z3="10.42677"
                           zFract="0.61918257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28511"
                           xFract="0.88397895"
                           y3="2.13112"
                           yFract="0.48174006"
                           z3="4.15573"
                           zFract="0.24678357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.21618"
                           xFract="0.38900461"
                           y3="3.06732"
                           yFract="0.69336725"
                           z3="6.55306"
                           zFract="0.38914645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77831"
                           xFract="0.16895903"
                           y3="2.84295"
                           yFract="0.64264822"
                           z3="0.06986"
                           zFract="0.00414856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07234"
                           xFract="0.99582999"
                           y3="3.48926"
                           yFract="0.78874735"
                           z3="2.13328"
                           zFract="0.12668255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87396"
                           xFract="0.08281578"
                           y3="2.24646"
                           yFract="0.50781173"
                           z3="12.57646"
                           zFract="0.74683961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.31803"
                           xFract="0.39120622"
                           y3="2.91039"
                           yFract="0.65789327"
                           z3="14.73688"
                           zFract="0.87513383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79808"
                           xFract="0.98453605"
                           y3="2.13232"
                           yFract="0.48201144"
                           z3="8.42436"
                           zFract="0.5002716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30255"
                           xFract="0.15193425"
                           y3="3.60033"
                           yFract="0.81385374"
                           z3="10.48311"
                           zFract="0.62252826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59811"
                           xFract="0.36416524"
                           y3="4.25794"
                           yFract="0.96250653"
                           z3="4.09829"
                           zFract="0.24337256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99228"
                           xFract="0.87198265"
                           y3="0.80013"
                           yFract="0.18087014"
                           z3="6.44643"
                           zFract="0.38281434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12407"
                           xFract="0.68315381"
                           y3="0.63323"
                           yFract="0.14314223"
                           z3="0.00127"
                           zFract="0.00007542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90813"
                           xFract="0.51495265"
                           y3="1.25112"
                           yFract="0.2828159"
                           z3="2.14486"
                           zFract="0.12737021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95211"
                           xFract="0.57853858"
                           y3="0.00548"
                           yFract="0.0012394"
                           z3="12.47412"
                           zFract="0.74076225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26527"
                           xFract="0.92390542"
                           y3="0.78669"
                           yFract="0.17783209"
                           z3="14.65465"
                           zFract="0.87025069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.52496"
                           xFract="0.49899221"
                           y3="0.04153"
                           yFract="0.00938841"
                           z3="8.48029"
                           zFract="0.50359294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.42885"
                           xFract="0.63757489"
                           y3="1.43412"
                           yFract="0.32418313"
                           z3="10.5516"
                           zFract="0.62659546"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67525"
                           xFract="0.36148421"
                           y3="2.0287"
                           yFract="0.45858746"
                           z3="4.15593"
                           zFract="0.24679545"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68747"
                           xFract="0.84939659"
                           y3="2.86029"
                           yFract="0.64656869"
                           z3="6.38502"
                           zFract="0.37916757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92912"
                           xFract="0.70834942"
                           y3="2.92586"
                           yFract="0.66139061"
                           z3="16.80914"
                           zFract="0.99819277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.47067"
                           xFract="0.48540017"
                           y3="3.4794"
                           yFract="0.78651792"
                           z3="2.08918"
                           zFract="0.12406372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.55354"
                           xFract="0.55513121"
                           y3="2.22077"
                           yFract="0.50200505"
                           z3="12.63539"
                           zFract="0.7503391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.95652"
                           xFract="0.9031239"
                           y3="2.86964"
                           yFract="0.64868232"
                           z3="14.59296"
                           zFract="0.8665873"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14699"
                           xFract="0.44651592"
                           y3="1.96395"
                           yFract="0.44395084"
                           z3="8.54588"
                           zFract="0.50748793"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27614"
                           xFract="0.64513312"
                           y3="3.49754"
                           yFract="0.79061864"
                           z3="10.58939"
                           zFract="0.62883958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s4;s1s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;;s4s9s12s19;s6;s6s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94177"
                           xFract="0.86445296"
                           y3="4.28509"
                           yFract="0.96864434"
                           z3="4.27163"
                           zFract="0.25366617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49331"
                           xFract="0.35806954"
                           y3="0.58157"
                           yFract="0.13146414"
                           z3="6.37227"
                           zFract="0.37841043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55625"
                           xFract="0.18954549"
                           y3="0.71357"
                           yFract="0.16130251"
                           z3="16.8071"
                           zFract="0.99807163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.66987"
                           xFract="0.00551604"
                           y3="1.20905"
                           yFract="0.27330541"
                           z3="2.18636"
                           zFract="0.12983465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18112"
                           xFract="0.05933227"
                           y3="4.30275"
                           yFract="0.97263547"
                           z3="12.53119"
                           zFract="0.7441513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62601"
                           xFract="0.390204"
                           y3="0.63604"
                           yFract="0.1437771"
                           z3="14.63318"
                           zFract="0.86897572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33411"
                           xFract="0.93425515"
                           y3="4.22312"
                           yFract="0.95463612"
                           z3="8.42265"
                           zFract="0.50017005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14964"
                           xFract="0.12286694"
                           y3="1.34626"
                           yFract="0.30432183"
                           z3="10.43091"
                           zFract="0.61942842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29066"
                           xFract="0.88519994"
                           y3="2.13231"
                           yFract="0.48200906"
                           z3="4.14599"
                           zFract="0.24620518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.22071"
                           xFract="0.38992194"
                           y3="3.06759"
                           yFract="0.69342828"
                           z3="6.55496"
                           zFract="0.38925928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78184"
                           xFract="0.16927956"
                           y3="2.8519"
                           yFract="0.64467137"
                           z3="0.05915"
                           zFract="0.00351256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06162"
                           xFract="0.99301481"
                           y3="3.48292"
                           yFract="0.78731419"
                           z3="2.13468"
                           zFract="0.12676569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.8601"
                           xFract="0.08491649"
                           y3="2.24104"
                           yFract="0.50658655"
                           z3="12.57348"
                           zFract="0.74666264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.33877"
                           xFract="0.39508893"
                           y3="2.90882"
                           yFract="0.65753837"
                           z3="14.74465"
                           zFract="0.87559525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79771"
                           xFract="0.98388266"
                           y3="2.12718"
                           yFract="0.48084954"
                           z3="8.42705"
                           zFract="0.50043134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29944"
                           xFract="0.15169313"
                           y3="3.59281"
                           yFract="0.81215384"
                           z3="10.48056"
                           zFract="0.62237683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60284"
                           xFract="0.36385413"
                           y3="4.26338"
                           yFract="0.96373624"
                           z3="4.10076"
                           zFract="0.24351924"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.98541"
                           xFract="0.87008844"
                           y3="0.79527"
                           yFract="0.17977154"
                           z3="6.45662"
                           zFract="0.38341946"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13171"
                           xFract="0.68501"
                           y3="0.63642"
                           yFract="0.14386333"
                           z3="16.82136"
                           zFract="0.99891845"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8937"
                           xFract="0.51217862"
                           y3="1.25157"
                           yFract="0.28291762"
                           z3="2.15398"
                           zFract="0.1279118"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96196"
                           xFract="0.58034367"
                           y3="0.00439"
                           yFract="0.00099301"
                           z3="12.46347"
                           zFract="0.74012982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26788"
                           xFract="0.92291653"
                           y3="0.77342"
                           yFract="0.17483241"
                           z3="14.66431"
                           zFract="0.87082434"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.51153"
                           xFract="0.497152"
                           y3="0.04851"
                           yFract="0.01096623"
                           z3="8.4820"
                           zFract="0.50369448"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.42851"
                           xFract="0.63781236"
                           y3="1.43681"
                           yFract="0.32479121"
                           z3="10.55568"
                           zFract="0.62683775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67124"
                           xFract="0.3605127"
                           y3="2.02705"
                           yFract="0.45821448"
                           z3="4.16416"
                           zFract="0.24728418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.68371"
                           xFract="0.84899281"
                           y3="2.86323"
                           yFract="0.64723328"
                           z3="6.37906"
                           zFract="0.37881365"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92593"
                           xFract="0.70925642"
                           y3="2.93941"
                           yFract="0.66445359"
                           z3="16.79591"
                           zFract="0.99740712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.4608"
                           xFract="0.48238293"
                           y3="3.4698"
                           yFract="0.78434784"
                           z3="2.0829"
                           zFract="0.12369079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.5620"
                           xFract="0.55662349"
                           y3="2.21932"
                           yFract="0.50167728"
                           z3="12.63517"
                           zFract="0.75032604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.96654"
                           xFract="0.90639881"
                           y3="2.88126"
                           yFract="0.65130902"
                           z3="14.60232"
                           zFract="0.86714313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1376"
                           xFract="0.44595487"
                           y3="1.97525"
                           yFract="0.4465052"
                           z3="8.54797"
                           zFract="0.50761204"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26892"
                           xFract="0.64328229"
                           y3="3.49367"
                           yFract="0.78974383"
                           z3="10.59123"
                           zFract="0.62894885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s1s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95258"
                           xFract="0.86542423"
                           y3="4.27496"
                           yFract="0.96635446"
                           z3="4.26121"
                           zFract="0.25304739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49747"
                           xFract="0.35811196"
                           y3="0.57474"
                           yFract="0.12992022"
                           z3="6.37406"
                           zFract="0.37851673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55695"
                           xFract="0.1899357"
                           y3="0.71581"
                           yFract="0.16180886"
                           z3="16.80873"
                           zFract="0.99816843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.68149"
                           xFract="0.00302538"
                           y3="1.20714"
                           yFract="0.27287365"
                           z3="2.18327"
                           zFract="0.12965115"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18192"
                           xFract="0.06068342"
                           y3="4.31609"
                           yFract="0.97565098"
                           z3="12.54111"
                           zFract="0.74474038"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62932"
                           xFract="0.38941769"
                           y3="0.62335"
                           yFract="0.14090853"
                           z3="14.63684"
                           zFract="0.86919307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33921"
                           xFract="0.93578364"
                           y3="4.22781"
                           yFract="0.9556963"
                           z3="8.42465"
                           zFract="0.50028882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.15547"
                           xFract="0.12246481"
                           y3="1.3528"
                           yFract="0.30580019"
                           z3="10.43604"
                           zFract="0.61973306"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29586"
                           xFract="0.88625974"
                           y3="2.13268"
                           yFract="0.4820927"
                           z3="4.13676"
                           zFract="0.24565706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.22532"
                           xFract="0.39068087"
                           y3="3.06632"
                           yFract="0.6931412"
                           z3="6.55562"
                           zFract="0.38929847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78505"
                           xFract="0.16968646"
                           y3="2.86106"
                           yFract="0.64674199"
                           z3="0.04804"
                           zFract="0.0028528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05071"
                           xFract="0.99016018"
                           y3="3.47656"
                           yFract="0.78587651"
                           z3="2.13571"
                           zFract="0.12682685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.84653"
                           xFract="0.08689373"
                           y3="2.23503"
                           yFract="0.50522799"
                           z3="12.57054"
                           zFract="0.74648805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.3609"
                           xFract="0.3992901"
                           y3="2.90766"
                           yFract="0.65727616"
                           z3="14.75243"
                           zFract="0.87605725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79699"
                           xFract="0.98324327"
                           y3="2.12277"
                           yFract="0.47985266"
                           z3="8.4302"
                           zFract="0.5006184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29598"
                           xFract="0.15150584"
                           y3="3.58516"
                           yFract="0.81042456"
                           z3="10.47731"
                           zFract="0.62218383"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60741"
                           xFract="0.36357887"
                           y3="4.26886"
                           yFract="0.96497499"
                           z3="4.10424"
                           zFract="0.2437259"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97884"
                           xFract="0.86826314"
                           y3="0.7905"
                           yFract="0.17869328"
                           z3="6.46578"
                           zFract="0.38396342"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13895"
                           xFract="0.68678902"
                           y3="0.63962"
                           yFract="0.14458669"
                           z3="16.80171"
                           zFract="0.99775155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87878"
                           xFract="0.50937423"
                           y3="1.2526"
                           yFract="0.28315045"
                           z3="2.16228"
                           zFract="0.12840468"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97121"
                           xFract="0.5821172"
                           y3="0.00406"
                           yFract="0.00091842"
                           z3="12.45458"
                           zFract="0.73960189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27019"
                           xFract="0.92174118"
                           y3="0.75902"
                           yFract="0.17157729"
                           z3="14.67382"
                           zFract="0.87138908"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.49762"
                           xFract="0.49510141"
                           y3="0.05446"
                           yFract="0.01231123"
                           z3="8.48451"
                           zFract="0.50384354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.42906"
                           xFract="0.63814382"
                           y3="1.43879"
                           yFract="0.32523879"
                           z3="10.55958"
                           zFract="0.62706935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66754"
                           xFract="0.35962675"
                           y3="2.02562"
                           yFract="0.45789123"
                           z3="4.17349"
                           zFract="0.24783823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67953"
                           xFract="0.84856897"
                           y3="2.86672"
                           yFract="0.64802219"
                           z3="6.37265"
                           zFract="0.37843299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92149"
                           xFract="0.70988933"
                           y3="2.9527"
                           yFract="0.66745779"
                           z3="16.78276"
                           zFract="0.99662623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.45183"
                           xFract="0.47949667"
                           y3="3.4598"
                           yFract="0.78208734"
                           z3="2.07627"
                           zFract="0.12329707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.57087"
                           xFract="0.55811918"
                           y3="2.21719"
                           yFract="0.50119579"
                           z3="12.63562"
                           zFract="0.75035276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.97632"
                           xFract="0.90965161"
                           y3="2.8931"
                           yFract="0.65398545"
                           z3="14.61227"
                           zFract="0.867734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.12841"
                           xFract="0.44555505"
                           y3="1.98763"
                           yFract="0.44930369"
                           z3="8.54911"
                           zFract="0.50767974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2614"
                           xFract="0.64142133"
                           y3="3.49023"
                           yFract="0.78896622"
                           z3="10.59155"
                           zFract="0.62896785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s1s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96335"
                           xFract="0.86632099"
                           y3="4.26424"
                           yFract="0.96393121"
                           z3="4.25082"
                           zFract="0.25243039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50011"
                           xFract="0.35802748"
                           y3="0.56942"
                           yFract="0.12871763"
                           z3="6.37545"
                           zFract="0.37859927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55786"
                           xFract="0.19038963"
                           y3="0.71825"
                           yFract="0.16236042"
                           z3="16.81092"
                           zFract="0.99829848"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.69354"
                           xFract="0.00047314"
                           y3="1.20543"
                           yFract="0.27248711"
                           z3="2.17926"
                           zFract="0.12941302"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18298"
                           xFract="0.06211703"
                           y3="4.33061"
                           yFract="0.97893322"
                           z3="12.55161"
                           zFract="0.74536392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63357"
                           xFract="0.38884931"
                           y3="0.61096"
                           yFract="0.13810777"
                           z3="14.64043"
                           zFract="0.86940625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3456"
                           xFract="0.93754658"
                           y3="4.23234"
                           yFract="0.9567203"
                           z3="8.42713"
                           zFract="0.50043609"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16115"
                           xFract="0.12201859"
                           y3="1.35869"
                           yFract="0.30713162"
                           z3="10.44209"
                           zFract="0.62009233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30069"
                           xFract="0.88714538"
                           y3="2.13215"
                           yFract="0.4819729"
                           z3="4.12815"
                           zFract="0.24514577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.22994"
                           xFract="0.39126092"
                           y3="3.06345"
                           yFract="0.69249244"
                           z3="6.55502"
                           zFract="0.38926284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78796"
                           xFract="0.17017244"
                           y3="2.8704"
                           yFract="0.64885329"
                           z3="0.03662"
                           zFract="0.00217464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03965"
                           xFract="0.98727731"
                           y3="3.47021"
                           yFract="0.78444109"
                           z3="2.13624"
                           zFract="0.12685832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.83338"
                           xFract="0.08873677"
                           y3="2.22856"
                           yFract="0.50376545"
                           z3="12.56782"
                           zFract="0.74632653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.38427"
                           xFract="0.40376792"
                           y3="2.9068"
                           yFract="0.65708176"
                           z3="14.76009"
                           zFract="0.87651213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79585"
                           xFract="0.98261434"
                           y3="2.11918"
                           yFract="0.47904114"
                           z3="8.43377"
                           zFract="0.5008304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29228"
                           xFract="0.15136439"
                           y3="3.5775"
                           yFract="0.80869302"
                           z3="10.47352"
                           zFract="0.62195877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61166"
                           xFract="0.36336285"
                           y3="4.27431"
                           yFract="0.96620696"
                           z3="4.10867"
                           zFract="0.24398897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.97266"
                           xFract="0.86652436"
                           y3="0.78582"
                           yFract="0.17763536"
                           z3="6.47377"
                           zFract="0.3844379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14561"
                           xFract="0.68846353"
                           y3="0.6429"
                           yFract="0.14532814"
                           z3="16.78214"
                           zFract="0.99658941"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.86343"
                           xFract="0.5065433"
                           y3="1.25414"
                           yFract="0.28349856"
                           z3="2.16965"
                           zFract="0.12884234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97974"
                           xFract="0.58384019"
                           y3="0.00453"
                           yFract="0.00102466"
                           z3="12.44761"
                           zFract="0.73918799"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27221"
                           xFract="0.92040395"
                           y3="0.74369"
                           yFract="0.16811195"
                           z3="14.68302"
                           zFract="0.87193542"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.48334"
                           xFract="0.49285971"
                           y3="0.05936"
                           yFract="0.01341887"
                           z3="8.48785"
                           zFract="0.50404188"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43046"
                           xFract="0.63855692"
                           y3="1.44002"
                           yFract="0.32551683"
                           z3="10.56321"
                           zFract="0.62728491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66416"
                           xFract="0.35883169"
                           y3="2.02444"
                           yFract="0.45762449"
                           z3="4.18387"
                           zFract="0.24845464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67502"
                           xFract="0.84813252"
                           y3="2.87067"
                           yFract="0.64891509"
                           z3="6.36581"
                           zFract="0.37802681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91582"
                           xFract="0.71024189"
                           y3="2.96564"
                           yFract="0.67038287"
                           z3="16.76984"
                           zFract="0.99585899"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.44373"
                           xFract="0.47674569"
                           y3="3.44949"
                           yFract="0.77975676"
                           z3="2.06932"
                           zFract="0.12288435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.58024"
                           xFract="0.55963816"
                           y3="2.2144"
                           yFract="0.50056512"
                           z3="12.63681"
                           zFract="0.75042343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98592"
                           xFract="0.91287143"
                           y3="2.90496"
                           yFract="0.65666641"
                           z3="14.62265"
                           zFract="0.86835041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1195"
                           xFract="0.44532645"
                           y3="2.00104"
                           yFract="0.45233502"
                           z3="8.54934"
                           zFract="0.5076934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25371"
                           xFract="0.63957456"
                           y3="3.48721"
                           yFract="0.78828354"
                           z3="10.59024"
                           zFract="0.62889006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s1s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s4s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s4s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.97393"
                           xFract="0.86712743"
                           y3="4.25305"
                           yFract="0.96140171"
                           z3="4.24058"
                           zFract="0.2518223"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50113"
                           xFract="0.35780445"
                           y3="0.56568"
                           yFract="0.12787221"
                           z3="6.37646"
                           zFract="0.37865925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55902"
                           xFract="0.19092302"
                           y3="0.72096"
                           yFract="0.16297302"
                           z3="16.81368"
                           zFract="0.99846238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.40218"
                           xFract="0.9978594"
                           y3="1.20387"
                           yFract="0.27213559"
                           z3="2.17431"
                           zFract="0.12911907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18419"
                           xFract="0.06363543"
                           y3="4.34614"
                           yFract="0.98244377"
                           z3="12.56255"
                           zFract="0.74601358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63884"
                           xFract="0.38852921"
                           y3="0.5990"
                           yFract="0.13540422"
                           z3="14.6439"
                           zFract="0.86961232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35319"
                           xFract="0.9395241"
                           y3="4.23669"
                           yFract="0.95770362"
                           z3="8.43012"
                           zFract="0.50061365"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16655"
                           xFract="0.12153562"
                           y3="1.36377"
                           yFract="0.30827996"
                           z3="10.44896"
                           zFract="0.6205003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3051"
                           xFract="0.8878403"
                           y3="2.13066"
                           yFract="0.48163608"
                           z3="4.12028"
                           zFract="0.24467841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23448"
                           xFract="0.39164447"
                           y3="3.05898"
                           yFract="0.69148199"
                           z3="6.55318"
                           zFract="0.38915358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79056"
                           xFract="0.17073606"
                           y3="2.87989"
                           yFract="0.6509985"
                           z3="0.02495"
                           zFract="0.00148163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0285"
                           xFract="0.98438474"
                           y3="3.46393"
                           yFract="0.78302149"
                           z3="2.13616"
                           zFract="0.12685357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.82079"
                           xFract="0.0904374"
                           y3="2.2218"
                           yFract="0.50223736"
                           z3="12.5655"
                           zFract="0.74618876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.40869"
                           xFract="0.40847164"
                           y3="2.90612"
                           yFract="0.65692805"
                           z3="14.7675"
                           zFract="0.87695217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7942"
                           xFract="0.98198164"
                           y3="2.11644"
                           yFract="0.47842176"
                           z3="8.43768"
                           zFract="0.50106259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28851"
                           xFract="0.15125361"
                           y3="3.56999"
                           yFract="0.80699539"
                           z3="10.46935"
                           zFract="0.62171114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61549"
                           xFract="0.36321663"
                           y3="4.27965"
                           yFract="0.96741407"
                           z3="4.11399"
                           zFract="0.24430489"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96691"
                           xFract="0.86488557"
                           y3="0.78128"
                           yFract="0.1766091"
                           z3="6.48043"
                           zFract="0.38483339"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15155"
                           xFract="0.69001518"
                           y3="0.64634"
                           yFract="0.14610575"
                           z3="16.76289"
                           zFract="0.99544627"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84773"
                           xFract="0.50369358"
                           y3="1.25612"
                           yFract="0.28394613"
                           z3="2.17598"
                           zFract="0.12921824"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98747"
                           xFract="0.58549925"
                           y3="0.00582"
                           yFract="0.00131627"
                           z3="12.44272"
                           zFract="0.7388976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27403"
                           xFract="0.91894506"
                           y3="0.72763"
                           yFract="0.16448159"
                           z3="14.69174"
                           zFract="0.87245324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.46883"
                           xFract="0.49044753"
                           y3="0.06315"
                           yFract="0.01427559"
                           z3="8.49198"
                           zFract="0.50428714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43264"
                           xFract="0.63903567"
                           y3="1.44048"
                           yFract="0.32562081"
                           z3="10.56647"
                           zFract="0.6274785"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66112"
                           xFract="0.35813485"
                           y3="2.02354"
                           yFract="0.45742104"
                           z3="4.19528"
                           zFract="0.24913221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.67025"
                           xFract="0.84769265"
                           y3="2.87504"
                           yFract="0.64990292"
                           z3="6.3586"
                           zFract="0.37759865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.90898"
                           xFract="0.71031341"
                           y3="2.97812"
                           yFract="0.67320397"
                           z3="16.75732"
                           zFract="0.9951155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.43645"
                           xFract="0.47413376"
                           y3="3.43899"
                           yFract="0.77738324"
                           z3="2.06211"
                           zFract="0.12245619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.59014"
                           xFract="0.56119533"
                           y3="2.21103"
                           yFract="0.49980333"
                           z3="12.63883"
                           zFract="0.75054338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99543"
                           xFract="0.91604876"
                           y3="2.9166"
                           yFract="0.65929763"
                           z3="14.63328"
                           zFract="0.86898166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11099"
                           xFract="0.4452824"
                           y3="2.01539"
                           yFract="0.45557883"
                           z3="8.54871"
                           zFract="0.50765599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24598"
                           xFract="0.63777083"
                           y3="3.48464"
                           yFract="0.78770259"
                           z3="10.58722"
                           zFract="0.62871072"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s4;;;s1s4s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s11s12s17s20s25;s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98417"
                           xFract="0.86782662"
                           y3="4.2415"
                           yFract="0.95879084"
                           z3="4.23061"
                           zFract="0.25123024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50049"
                           xFract="0.35744068"
                           y3="0.56357"
                           yFract="0.12739524"
                           z3="6.3771"
                           zFract="0.37869725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56047"
                           xFract="0.1915516"
                           y3="0.72401"
                           yFract="0.16366247"
                           z3="16.81704"
                           zFract="0.99866191"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.38934"
                           xFract="0.99518302"
                           y3="1.20243"
                           yFract="0.27181008"
                           z3="2.16838"
                           zFract="0.12876692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18542"
                           xFract="0.06523808"
                           y3="4.36245"
                           yFract="0.98613065"
                           z3="12.57376"
                           zFract="0.74667927"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64518"
                           xFract="0.38848414"
                           y3="0.58762"
                           yFract="0.13283177"
                           z3="14.64725"
                           zFract="0.86981125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36188"
                           xFract="0.94169548"
                           y3="4.24085"
                           yFract="0.95864399"
                           z3="8.43363"
                           zFract="0.50082208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.17157"
                           xFract="0.12101629"
                           y3="1.36787"
                           yFract="0.30920676"
                           z3="10.45654"
                           zFract="0.62095043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30909"
                           xFract="0.88834109"
                           y3="2.12818"
                           yFract="0.48107548"
                           z3="4.11326"
                           zFract="0.24426154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23884"
                           xFract="0.3918142"
                           y3="3.05293"
                           yFract="0.69011439"
                           z3="6.55011"
                           zFract="0.38897127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79288"
                           xFract="0.17136693"
                           y3="2.88949"
                           yFract="0.65316858"
                           z3="0.01313"
                           zFract="0.00077971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01734"
                           xFract="0.98150264"
                           y3="3.45776"
                           yFract="0.78162676"
                           z3="2.13536"
                           zFract="0.12680607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.80889"
                           xFract="0.09199278"
                           y3="2.21495"
                           yFract="0.50068892"
                           z3="12.56378"
                           zFract="0.74608662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.43398"
                           xFract="0.41335358"
                           y3="2.90551"
                           yFract="0.65679017"
                           z3="14.77451"
                           zFract="0.87736845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79196"
                           xFract="0.98133516"
                           y3="2.1146"
                           yFract="0.47800583"
                           z3="8.44183"
                           zFract="0.50130903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.2848"
                           xFract="0.15116046"
                           y3="3.56274"
                           yFract="0.80535653"
                           z3="10.46498"
                           zFract="0.62145163"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61877"
                           xFract="0.36315886"
                           y3="4.28482"
                           yFract="0.96858274"
                           z3="4.12011"
                           zFract="0.24466832"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96164"
                           xFract="0.86335997"
                           y3="0.77691"
                           yFract="0.17562126"
                           z3="6.48566"
                           zFract="0.38514397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15658"
                           xFract="0.69141355"
                           y3="0.6500"
                           yFract="0.14693309"
                           z3="16.74422"
                           zFract="0.99433757"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83175"
                           xFract="0.50082974"
                           y3="1.25846"
                           yFract="0.28447509"
                           z3="2.18121"
                           zFract="0.12952882"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9943"
                           xFract="0.58707029"
                           y3="0.00789"
                           yFract="0.00178419"
                           z3="12.44003"
                           zFract="0.73873786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27571"
                           xFract="0.91740338"
                           y3="0.71108"
                           yFract="0.16074046"
                           z3="14.6998"
                           zFract="0.87293188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.45422"
                           xFract="0.48788692"
                           y3="0.0658"
                           yFract="0.01487462"
                           z3="8.49687"
                           zFract="0.50457752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43553"
                           xFract="0.63956753"
                           y3="1.44018"
                           yFract="0.325553"
                           z3="10.56931"
                           zFract="0.62764715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65841"
                           xFract="0.35753538"
                           y3="2.02293"
                           yFract="0.45728315"
                           z3="4.20766"
                           zFract="0.24986738"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.66531"
                           xFract="0.84725905"
                           y3="2.87976"
                           yFract="0.65096988"
                           z3="6.35106"
                           zFract="0.3771509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.90102"
                           xFract="0.71010238"
                           y3="2.99004"
                           yFract="0.67589849"
                           z3="16.7454"
                           zFract="0.99440764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.42997"
                           xFract="0.47166714"
                           y3="3.42839"
                           yFract="0.77498711"
                           z3="2.05474"
                           zFract="0.12201853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60062"
                           xFract="0.56281067"
                           y3="2.20717"
                           yFract="0.49893078"
                           z3="12.64171"
                           zFract="0.75071441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00491"
                           xFract="0.91916937"
                           y3="2.92779"
                           yFract="0.66182713"
                           z3="14.64398"
                           zFract="0.86961707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10297"
                           xFract="0.44543148"
                           y3="2.0306"
                           yFract="0.45901705"
                           z3="8.54727"
                           zFract="0.50757047"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23831"
                           xFract="0.63602857"
                           y3="3.48251"
                           yFract="0.78722111"
                           z3="10.58246"
                           zFract="0.62842805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s4;;;s1s4s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s11s12s17s20s25;s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99392"
                           xFract="0.86840615"
                           y3="4.22974"
                           yFract="0.9561325"
                           z3="4.22098"
                           zFract="0.25065838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49817"
                           xFract="0.35693677"
                           y3="0.56313"
                           yFract="0.12729578"
                           z3="6.3774"
                           zFract="0.37871507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56221"
                           xFract="0.19228104"
                           y3="0.72745"
                           yFract="0.16444008"
                           z3="16.8210"
                           zFract="0.99889707"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.37614"
                           xFract="0.99244408"
                           y3="1.20106"
                           yFract="0.27150039"
                           z3="2.16146"
                           zFract="0.12835599"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18656"
                           xFract="0.06692164"
                           y3="4.37932"
                           yFract="0.98994411"
                           z3="12.58508"
                           zFract="0.7473515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65263"
                           xFract="0.38873435"
                           y3="0.57693"
                           yFract="0.1304153"
                           z3="14.65044"
                           zFract="0.87000069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.37156"
                           xFract="0.94403919"
                           y3="4.24482"
                           yFract="0.95954141"
                           z3="8.43763"
                           zFract="0.50105962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.17608"
                           xFract="0.1204702"
                           y3="1.37085"
                           yFract="0.30988039"
                           z3="10.46467"
                           zFract="0.62143322"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31263"
                           xFract="0.88863625"
                           y3="2.12466"
                           yFract="0.48027979"
                           z3="4.10716"
                           zFract="0.2438993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24287"
                           xFract="0.39175093"
                           y3="3.04539"
                           yFract="0.68840998"
                           z3="6.54582"
                           zFract="0.38871651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79493"
                           xFract="0.17205856"
                           y3="2.89916"
                           yFract="0.65535448"
                           z3="0.00124"
                           zFract="0.00007364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00624"
                           xFract="0.97864811"
                           y3="3.45173"
                           yFract="0.78026368"
                           z3="2.13372"
                           zFract="0.12670868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.79779"
                           xFract="0.09339946"
                           y3="2.20817"
                           yFract="0.4991563"
                           z3="12.56282"
                           zFract="0.74602961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45988"
                           xFract="0.4183493"
                           y3="2.90485"
                           yFract="0.65664098"
                           z3="14.78096"
                           zFract="0.87775148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78907"
                           xFract="0.98065977"
                           y3="2.11363"
                           yFract="0.47778656"
                           z3="8.44615"
                           zFract="0.50156557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28129"
                           xFract="0.15107225"
                           y3="3.55588"
                           yFract="0.80380583"
                           z3="10.4606"
                           zFract="0.62119153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62138"
                           xFract="0.36320287"
                           y3="4.28973"
                           yFract="0.96969265"
                           z3="4.12693"
                           zFract="0.24507332"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95687"
                           xFract="0.86195373"
                           y3="0.77273"
                           yFract="0.17467637"
                           z3="6.48939"
                           zFract="0.38536547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16057"
                           xFract="0.69264449"
                           y3="0.65398"
                           yFract="0.14783277"
                           z3="16.72639"
                           zFract="0.99327875"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81556"
                           xFract="0.49795417"
                           y3="1.26106"
                           yFract="0.28506281"
                           z3="2.1853"
                           zFract="0.1297717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00021"
                           xFract="0.58854712"
                           y3="0.01072"
                           yFract="0.00242392"
                           z3="12.43962"
                           zFract="0.73871351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27736"
                           xFract="0.91582531"
                           y3="0.69426"
                           yFract="0.15693831"
                           z3="14.70702"
                           zFract="0.87336063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.43966"
                           xFract="0.48520952"
                           y3="0.06733"
                           yFract="0.01522047"
                           z3="8.50241"
                           zFract="0.50490651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43905"
                           xFract="0.64013681"
                           y3="1.43912"
                           yFract="0.32531339"
                           z3="10.57165"
                           zFract="0.62778611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65602"
                           xFract="0.35703246"
                           y3="2.02262"
                           yFract="0.45721307"
                           z3="4.22095"
                           zFract="0.25065659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.66029"
                           xFract="0.84683917"
                           y3="2.88474"
                           yFract="0.65209561"
                           z3="6.34324"
                           zFract="0.37668651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89204"
                           xFract="0.70961821"
                           y3="3.00131"
                           yFract="0.67844607"
                           z3="16.73429"
                           zFract="0.99374789"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.42422"
                           xFract="0.46934681"
                           y3="3.41782"
                           yFract="0.77259776"
                           z3="2.04726"
                           zFract="0.12157434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.61173"
                           xFract="0.56450526"
                           y3="2.20292"
                           yFract="0.49797007"
                           z3="12.64547"
                           zFract="0.75093769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01444"
                           xFract="0.92222177"
                           y3="2.93829"
                           yFract="0.66420065"
                           z3="14.65457"
                           zFract="0.87024594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.09554"
                           xFract="0.44578083"
                           y3="2.04656"
                           yFract="0.4626248"
                           z3="8.5451"
                           zFract="0.50744161"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23082"
                           xFract="0.63437128"
                           y3="3.48082"
                           yFract="0.78683908"
                           z3="10.57601"
                           zFract="0.62804503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s4;;;s1s4s9;s5s8;s6s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s14s19;s11s12s17s20s25;s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00304"
                           xFract="0.86885105"
                           y3="4.21788"
                           yFract="0.95345155"
                           z3="4.21179"
                           zFract="0.25011264"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49419"
                           xFract="0.35629326"
                           y3="0.56433"
                           yFract="0.12756704"
                           z3="6.37742"
                           zFract="0.37871626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56426"
                           xFract="0.19311863"
                           y3="0.73131"
                           yFract="0.16531263"
                           z3="16.82555"
                           zFract="0.99916726"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.36261"
                           xFract="0.9896428"
                           y3="1.19971"
                           yFract="0.27119522"
                           z3="2.15357"
                           zFract="0.12788745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18751"
                           xFract="0.06867857"
                           y3="4.39651"
                           yFract="0.9938299"
                           z3="12.59634"
                           zFract="0.74802016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66122"
                           xFract="0.38930267"
                           y3="0.56708"
                           yFract="0.12818871"
                           z3="14.65346"
                           zFract="0.87018003"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38212"
                           xFract="0.94653709"
                           y3="4.24863"
                           yFract="0.96040266"
                           z3="8.4421"
                           zFract="0.50132507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.17995"
                           xFract="0.11991039"
                           y3="1.3726"
                           yFract="0.31027597"
                           z3="10.47322"
                           zFract="0.62194095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31571"
                           xFract="0.88872042"
                           y3="2.12007"
                           yFract="0.47924222"
                           z3="4.10206"
                           zFract="0.24359644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24643"
                           xFract="0.39143854"
                           y3="3.03646"
                           yFract="0.68639136"
                           z3="6.54035"
                           zFract="0.38839168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79673"
                           xFract="0.17280253"
                           y3="2.90886"
                           yFract="0.65754717"
                           z3="16.82893"
                           zFract="0.99936798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9953"
                           xFract="0.9758475"
                           y3="3.4459"
                           yFract="0.77894581"
                           z3="2.13116"
                           zFract="0.12655665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.78761"
                           xFract="0.09465881"
                           y3="2.20168"
                           yFract="0.49768924"
                           z3="12.56279"
                           zFract="0.74602783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48614"
                           xFract="0.42339514"
                           y3="2.90401"
                           yFract="0.65645111"
                           z3="14.78669"
                           zFract="0.87809175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78548"
                           xFract="0.97994228"
                           y3="2.1135"
                           yFract="0.47775717"
                           z3="8.45054"
                           zFract="0.50182627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27811"
                           xFract="0.15097707"
                           y3="3.54953"
                           yFract="0.80237041"
                           z3="10.4564"
                           zFract="0.62094211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62322"
                           xFract="0.36336031"
                           y3="4.29431"
                           yFract="0.97072796"
                           z3="4.13434"
                           zFract="0.24551335"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95261"
                           xFract="0.86067332"
                           y3="0.76878"
                           yFract="0.17378347"
                           z3="6.4916"
                           zFract="0.38549671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16335"
                           xFract="0.69368377"
                           y3="0.65836"
                           yFract="0.14882287"
                           z3="16.70966"
                           zFract="0.99228526"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79923"
                           xFract="0.49507154"
                           y3="1.26384"
                           yFract="0.28569123"
                           z3="2.18823"
                           zFract="0.12994569"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00515"
                           xFract="0.58990866"
                           y3="0.01421"
                           yFract="0.00321283"
                           z3="12.4415"
                           zFract="0.73882515"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27908"
                           xFract="0.91425529"
                           y3="0.67739"
                           yFract="0.15312485"
                           z3="14.71321"
                           zFract="0.87372822"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.42529"
                           xFract="0.48244385"
                           y3="0.06775"
                           yFract="0.01531541"
                           z3="8.50851"
                           zFract="0.50526875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44309"
                           xFract="0.64072539"
                           y3="1.43733"
                           yFract="0.32490876"
                           z3="10.57344"
                           zFract="0.62789241"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65397"
                           xFract="0.35663001"
                           y3="2.02261"
                           yFract="0.45721081"
                           z3="4.23506"
                           zFract="0.2514945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65528"
                           xFract="0.84644725"
                           y3="2.88995"
                           yFract="0.65327332"
                           z3="6.33522"
                           zFract="0.37621025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88218"
                           xFract="0.70887925"
                           y3="3.01185"
                           yFract="0.68082863"
                           z3="16.72419"
                           zFract="0.99314811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.41915"
                           xFract="0.46717656"
                           y3="3.4074"
                           yFract="0.77024232"
                           z3="2.03977"
                           zFract="0.12112956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.62347"
                           xFract="0.56629154"
                           y3="2.19839"
                           yFract="0.49694607"
                           z3="12.6501"
                           zFract="0.75121264"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02408"
                           xFract="0.92519172"
                           y3="2.94787"
                           yFract="0.66636621"
                           z3="14.66485"
                           zFract="0.87085641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0888"
                           xFract="0.44633307"
                           y3="2.06312"
                           yFract="0.46636819"
                           z3="8.54228"
                           zFract="0.50727415"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22359"
                           xFract="0.63281688"
                           y3="3.47959"
                           yFract="0.78656104"
                           z3="10.56796"
                           zFract="0.62756699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s4;;s3;s1s4s9;s5s8;s6s11s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s11s14s19;s12s17s20s25;s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01141"
                           xFract="0.86915478"
                           y3="4.20607"
                           yFract="0.9507819"
                           z3="4.2031"
                           zFract="0.24959659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48857"
                           xFract="0.35551179"
                           y3="0.56715"
                           yFract="0.1282045"
                           z3="6.37722"
                           zFract="0.37870438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56661"
                           xFract="0.19406695"
                           y3="0.73563"
                           yFract="0.16628917"
                           z3="16.83066"
                           zFract="0.99947072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.34879"
                           xFract="0.98678249"
                           y3="1.19834"
                           yFract="0.27088553"
                           z3="2.14472"
                           zFract="0.1273619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18816"
                           xFract="0.0705044"
                           y3="4.41379"
                           yFract="0.99773605"
                           z3="12.60742"
                           zFract="0.74867813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67096"
                           xFract="0.39020236"
                           y3="0.55817"
                           yFract="0.12617461"
                           z3="14.65632"
                           zFract="0.87034986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39342"
                           xFract="0.94916517"
                           y3="4.25231"
                           yFract="0.96123453"
                           z3="8.44699"
                           zFract="0.50161545"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18307"
                           xFract="0.11934368"
                           y3="1.37299"
                           yFract="0.31036413"
                           z3="10.4820"
                           zFract="0.62246234"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31833"
                           xFract="0.88859135"
                           y3="2.11439"
                           yFract="0.47795826"
                           z3="4.09801"
                           zFract="0.24335593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24935"
                           xFract="0.39086183"
                           y3="3.0263"
                           yFract="0.68409469"
                           z3="6.53373"
                           zFract="0.38799856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79829"
                           xFract="0.17359009"
                           y3="2.91853"
                           yFract="0.65973307"
                           z3="16.81714"
                           zFract="0.99866785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9846"
                           xFract="0.97311875"
                           y3="3.44029"
                           yFract="0.77767767"
                           z3="2.1276"
                           zFract="0.12634525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77843"
                           xFract="0.09577552"
                           y3="2.19566"
                           yFract="0.49632842"
                           z3="12.56383"
                           zFract="0.74608959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51247"
                           xFract="0.42841965"
                           y3="2.90286"
                           yFract="0.65619115"
                           z3="14.79154"
                           zFract="0.87837976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78116"
                           xFract="0.9791723"
                           y3="2.11417"
                           yFract="0.47790863"
                           z3="8.45489"
                           zFract="0.50208459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27539"
                           xFract="0.15085965"
                           y3="3.54378"
                           yFract="0.80107062"
                           z3="10.45256"
                           zFract="0.62071408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62422"
                           xFract="0.36363473"
                           y3="4.29847"
                           yFract="0.97166832"
                           z3="4.14222"
                           zFract="0.2459813"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94885"
                           xFract="0.85951793"
                           y3="0.76507"
                           yFract="0.17294482"
                           z3="6.49229"
                           zFract="0.38553769"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16479"
                           xFract="0.69451497"
                           y3="0.66322"
                           yFract="0.14992147"
                           z3="16.69429"
                           zFract="0.99137253"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78284"
                           xFract="0.49218395"
                           y3="1.26668"
                           yFract="0.28633321"
                           z3="2.19002"
                           zFract="0.13005199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00914"
                           xFract="0.59114977"
                           y3="0.01828"
                           yFract="0.00413286"
                           z3="12.44565"
                           zFract="0.73907159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2810"
                           xFract="0.91274477"
                           y3="0.6607"
                           yFract="0.14935207"
                           z3="14.71822"
                           zFract="0.87402573"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.41126"
                           xFract="0.47962267"
                           y3="0.06709"
                           yFract="0.01516622"
                           z3="8.51502"
                           zFract="0.50565534"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44756"
                           xFract="0.64131902"
                           y3="1.43484"
                           yFract="0.32434589"
                           z3="10.57465"
                           zFract="0.62796426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65223"
                           xFract="0.35632103"
                           y3="2.02289"
                           yFract="0.45727411"
                           z3="4.24988"
                           zFract="0.25237457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65036"
                           xFract="0.84608764"
                           y3="2.89529"
                           yFract="0.65448043"
                           z3="6.32706"
                           zFract="0.37572568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.87157"
                           xFract="0.70790418"
                           y3="3.0216"
                           yFract="0.68303261"
                           z3="16.71535"
                           zFract="0.99262316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.41469"
                           xFract="0.46515286"
                           y3="3.39722"
                           yFract="0.76794113"
                           z3="2.03234"
                           zFract="0.12068833"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.63585"
                           xFract="0.56818841"
                           y3="2.19373"
                           yFract="0.49589268"
                           z3="12.65557"
                           zFract="0.75153747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0339"
                           xFract="0.92806919"
                           y3="2.95632"
                           yFract="0.66827634"
                           z3="14.67467"
                           zFract="0.87143956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.08282"
                           xFract="0.44708608"
                           y3="2.08014"
                           yFract="0.47021556"
                           z3="8.53889"
                           zFract="0.50707284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21671"
                           xFract="0.63138299"
                           y3="3.47882"
                           yFract="0.78638698"
                           z3="10.55845"
                           zFract="0.62700224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s4;;s3;s1s4s9;s5s8;s6s11s13;s7;s5s8s13;s1;s2s15;s3s6;s4s9s12;s6;s6s19s21;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s11s14s19;s12s17s20s25;s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0189"
                           xFract="0.86930657"
                           y3="4.19444"
                           yFract="0.94815294"
                           z3="4.19496"
                           zFract="0.24911321"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4814"
                           xFract="0.35460321"
                           y3="0.57153"
                           yFract="0.12919459"
                           z3="6.37689"
                           zFract="0.37868478"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56925"
                           xFract="0.19512516"
                           y3="0.74042"
                           yFract="0.16737195"
                           z3="16.8363"
                           zFract="0.99980564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.33469"
                           xFract="0.98386058"
                           y3="1.19691"
                           yFract="0.27056227"
                           z3="2.13494"
                           zFract="0.12678113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36567"
                           xFract="0.07239005"
                           y3="0.00712"
                           yFract="0.00160956"
                           z3="12.61816"
                           zFract="0.74931592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68183"
                           xFract="0.39144308"
                           y3="0.55032"
                           yFract="0.12440012"
                           z3="14.6590"
                           zFract="0.87050901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40532"
                           xFract="0.95190166"
                           y3="4.25591"
                           yFract="0.96204831"
                           z3="8.45224"
                           zFract="0.50192722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18532"
                           xFract="0.11878679"
                           y3="1.37196"
                           yFract="0.3101313"
                           z3="10.49086"
                           zFract="0.62298848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3205"
                           xFract="0.8882521"
                           y3="2.10763"
                           yFract="0.47643016"
                           z3="4.09503"
                           zFract="0.24317897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.25148"
                           xFract="0.39001293"
                           y3="3.0151"
                           yFract="0.68156293"
                           z3="6.5260"
                           zFract="0.38753952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79964"
                           xFract="0.17441311"
                           y3="2.92815"
                           yFract="0.66190767"
                           z3="16.80554"
                           zFract="0.99797899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97424"
                           xFract="0.97048368"
                           y3="3.43492"
                           yFract="0.77646378"
                           z3="2.12299"
                           zFract="0.12607149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77032"
                           xFract="0.09675962"
                           y3="2.19032"
                           yFract="0.49512132"
                           z3="12.56607"
                           zFract="0.74622261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53858"
                           xFract="0.43335136"
                           y3="2.90127"
                           yFract="0.65583174"
                           z3="14.79531"
                           zFract="0.87860364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77609"
                           xFract="0.97833575"
                           y3="2.11555"
                           yFract="0.47822057"
                           z3="8.45911"
                           zFract="0.50233519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27324"
                           xFract="0.15070864"
                           y3="3.53872"
                           yFract="0.79992681"
                           z3="10.44929"
                           zFract="0.62051989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62429"
                           xFract="0.36403696"
                           y3="4.30215"
                           yFract="0.97250019"
                           z3="4.15044"
                           zFract="0.24646943"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94557"
                           xFract="0.85848475"
                           y3="0.76161"
                           yFract="0.17216269"
                           z3="6.49148"
                           zFract="0.38548959"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1648"
                           xFract="0.69513179"
                           y3="0.66866"
                           yFract="0.15115119"
                           z3="16.68051"
                           zFract="0.99055422"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76645"
                           xFract="0.48929409"
                           y3="1.2695"
                           yFract="0.28697066"
                           z3="2.1907"
                           zFract="0.13009237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01218"
                           xFract="0.59225351"
                           y3="0.02278"
                           yFract="0.00515008"
                           z3="12.45197"
                           zFract="0.7394469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28323"
                           xFract="0.91134015"
                           y3="0.64441"
                           yFract="0.14566972"
                           z3="14.72191"
                           zFract="0.87424486"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.3977"
                           xFract="0.47677822"
                           y3="0.06541"
                           yFract="0.01478645"
                           z3="8.52178"
                           zFract="0.50605678"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45235"
                           xFract="0.64190184"
                           y3="1.4317"
                           yFract="0.3236361"
                           z3="10.57526"
                           zFract="0.62800049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65082"
                           xFract="0.35610378"
                           y3="2.02341"
                           yFract="0.45739165"
                           z3="4.26529"
                           zFract="0.25328968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64564"
                           xFract="0.84577849"
                           y3="2.90073"
                           yFract="0.65571014"
                           z3="6.31882"
                           zFract="0.37523636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8604"
                           xFract="0.70672341"
                           y3="3.0305"
                           yFract="0.68504445"
                           z3="16.7080"
                           zFract="0.99218668"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.41078"
                           xFract="0.46327638"
                           y3="3.38739"
                           yFract="0.76571906"
                           z3="2.02506"
                           zFract="0.12025602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.64887"
                           xFract="0.57020831"
                           y3="2.18905"
                           yFract="0.49483477"
                           z3="12.66183"
                           zFract="0.75190921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04395"
                           xFract="0.93084137"
                           y3="2.96344"
                           yFract="0.66988581"
                           z3="14.68385"
                           zFract="0.8719847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07768"
                           xFract="0.44803857"
                           y3="2.09747"
                           yFract="0.474133"
                           z3="8.53502"
                           zFract="0.50684302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21023"
                           xFract="0.63008052"
                           y3="3.47852"
                           yFract="0.78631916"
                           z3="10.5477"
                           zFract="0.62636387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s3s6;s4s9s12;s5s6;s6s19s21;s2s15s18;s8s15s21s23;s1s9s10s17s20;s1s2s7s9s10s15s18;s3s11s14;s12s17s20s25;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02542"
                           xFract="0.86930352"
                           y3="4.18312"
                           yFract="0.94559406"
                           z3="4.18741"
                           zFract="0.24866486"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47276"
                           xFract="0.35357525"
                           y3="0.5774"
                           yFract="0.1305215"
                           z3="6.3765"
                           zFract="0.37866162"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57213"
                           xFract="0.19628573"
                           y3="0.7457"
                           yFract="0.16856549"
                           z3="0.00284"
                           zFract="0.00016865"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.32034"
                           xFract="0.98087842"
                           y3="1.19538"
                           yFract="0.27021641"
                           z3="2.12427"
                           zFract="0.1261475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36589"
                           xFract="0.07432629"
                           y3="0.02387"
                           yFract="0.00539589"
                           z3="12.62847"
                           zFract="0.74992816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69381"
                           xFract="0.39302994"
                           y3="0.54361"
                           yFract="0.12288333"
                           z3="14.66151"
                           zFract="0.87065807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41767"
                           xFract="0.95472398"
                           y3="4.25949"
                           yFract="0.96285757"
                           z3="8.45775"
                           zFract="0.50225442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18661"
                           xFract="0.1182517"
                           y3="1.36946"
                           yFract="0.30956617"
                           z3="10.49962"
                           zFract="0.62350869"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32222"
                           xFract="0.88770496"
                           y3="2.09981"
                           yFract="0.47466245"
                           z3="4.09312"
                           zFract="0.24306555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.25266"
                           xFract="0.38888198"
                           y3="3.00305"
                           yFract="0.67883903"
                           z3="6.51724"
                           zFract="0.38701932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80078"
                           xFract="0.17526594"
                           y3="2.93767"
                           yFract="0.66405966"
                           z3="16.79421"
                           zFract="0.99730617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96431"
                           xFract="0.96796444"
                           y3="3.42983"
                           yFract="0.77531318"
                           z3="2.11729"
                           zFract="0.125733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76334"
                           xFract="0.09761857"
                           y3="2.18583"
                           yFract="0.49410636"
                           z3="12.5696"
                           zFract="0.74643223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56416"
                           xFract="0.43811602"
                           y3="2.89912"
                           yFract="0.65534574"
                           z3="14.79784"
                           zFract="0.87875388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77027"
                           xFract="0.97742132"
                           y3="2.11754"
                           yFract="0.47867041"
                           z3="8.46309"
                           zFract="0.50257153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27175"
                           xFract="0.15051206"
                           y3="3.5344"
                           yFract="0.79895028"
                           z3="10.44676"
                           zFract="0.62036965"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62338"
                           xFract="0.36456775"
                           y3="4.30527"
                           yFract="0.97320546"
                           z3="4.15888"
                           zFract="0.24697063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94274"
                           xFract="0.85756679"
                           y3="0.75839"
                           yFract="0.17143481"
                           z3="6.48923"
                           zFract="0.38535597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16329"
                           xFract="0.69552338"
                           y3="0.67474"
                           yFract="0.15252557"
                           z3="16.66853"
                           zFract="0.9898428"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75014"
                           xFract="0.48640634"
                           y3="1.2722"
                           yFract="0.28758099"
                           z3="2.19034"
                           zFract="0.13007099"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01432"
                           xFract="0.59321384"
                           y3="0.02757"
                           yFract="0.00623286"
                           z3="12.46035"
                           zFract="0.73994454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28589"
                           xFract="0.91008752"
                           y3="0.62872"
                           yFract="0.142123"
                           z3="14.72418"
                           zFract="0.87437966"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.38475"
                           xFract="0.47394581"
                           y3="0.06278"
                           yFract="0.01419194"
                           z3="8.52863"
                           zFract="0.50646356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45734"
                           xFract="0.64245599"
                           y3="1.42796"
                           yFract="0.32279067"
                           z3="10.57527"
                           zFract="0.62800108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64973"
                           xFract="0.35597516"
                           y3="2.02416"
                           yFract="0.45756119"
                           z3="4.28114"
                           zFract="0.25423091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64118"
                           xFract="0.84552249"
                           y3="2.90619"
                           yFract="0.65694437"
                           z3="6.31058"
                           zFract="0.37474703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84887"
                           xFract="0.7053727"
                           y3="3.03852"
                           yFract="0.68685737"
                           z3="16.70235"
                           zFract="0.99185116"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.40732"
                           xFract="0.46153999"
                           y3="3.37802"
                           yFract="0.76360097"
                           z3="2.01801"
                           zFract="0.11983736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.6625"
                           xFract="0.57236345"
                           y3="2.18451"
                           yFract="0.49380851"
                           z3="12.66879"
                           zFract="0.75232252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05429"
                           xFract="0.93349965"
                           y3="2.96905"
                           yFract="0.67115395"
                           z3="14.69227"
                           zFract="0.87248472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07343"
                           xFract="0.44917999"
                           y3="2.11493"
                           yFract="0.47807983"
                           z3="8.53074"
                           zFract="0.50658886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20421"
                           xFract="0.62892462"
                           y3="3.47872"
                           yFract="0.78636437"
                           z3="10.53593"
                           zFract="0.62566492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15s18;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20s25;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0309"
                           xFract="0.86914659"
                           y3="4.17224"
                           yFract="0.94313464"
                           z3="4.18047"
                           zFract="0.24825273"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46278"
                           xFract="0.35244208"
                           y3="0.58466"
                           yFract="0.13216262"
                           z3="6.37615"
                           zFract="0.37864084"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57521"
                           xFract="0.19753858"
                           y3="0.75145"
                           yFract="0.16986528"
                           z3="0.00934"
                           zFract="0.00055465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.30577"
                           xFract="0.97783851"
                           y3="1.19372"
                           yFract="0.26984117"
                           z3="2.11277"
                           zFract="0.12546458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36666"
                           xFract="0.07630464"
                           y3="0.04004"
                           yFract="0.00905112"
                           z3="12.63824"
                           zFract="0.75050835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70683"
                           xFract="0.39495603"
                           y3="0.5381"
                           yFract="0.1216378"
                           z3="14.66385"
                           zFract="0.87079703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43029"
                           xFract="0.95760482"
                           y3="4.26312"
                           yFract="0.96367814"
                           z3="8.46344"
                           zFract="0.50259232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18686"
                           xFract="0.11775291"
                           y3="1.36548"
                           yFract="0.3086665"
                           z3="10.50815"
                           zFract="0.62401523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32351"
                           xFract="0.8869561"
                           y3="2.09095"
                           yFract="0.47265965"
                           z3="4.09225"
                           zFract="0.24301388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.25272"
                           xFract="0.38746057"
                           y3="2.99037"
                           yFract="0.67597272"
                           z3="6.50752"
                           zFract="0.3864421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80171"
                           xFract="0.17614405"
                           y3="2.94705"
                           yFract="0.66618001"
                           z3="16.78325"
                           zFract="0.99665532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95488"
                           xFract="0.96557473"
                           y3="3.42502"
                           yFract="0.77422588"
                           z3="2.11049"
                           zFract="0.12532919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75752"
                           xFract="0.09836686"
                           y3="2.18237"
                           yFract="0.49332422"
                           z3="12.5745"
                           zFract="0.74672321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58889"
                           xFract="0.44263742"
                           y3="2.89629"
                           yFract="0.65470602"
                           z3="14.79895"
                           zFract="0.87881979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76373"
                           xFract="0.97642245"
                           y3="2.12003"
                           yFract="0.47923328"
                           z3="8.46674"
                           zFract="0.50278829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27099"
                           xFract="0.15025847"
                           y3="3.53084"
                           yFract="0.79814554"
                           z3="10.44516"
                           zFract="0.62027464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62146"
                           xFract="0.36522844"
                           y3="4.30779"
                           yFract="0.97377511"
                           z3="4.1674"
                           zFract="0.24747659"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94031"
                           xFract="0.8567554"
                           y3="0.75542"
                           yFract="0.17076344"
                           z3="6.48562"
                           zFract="0.3851416"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16023"
                           xFract="0.69569517"
                           y3="0.68156"
                           yFract="0.15406723"
                           z3="16.65854"
                           zFract="0.98924955"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73399"
                           xFract="0.48352391"
                           y3="1.27467"
                           yFract="0.28813933"
                           z3="2.18902"
                           zFract="0.12999261"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01562"
                           xFract="0.59402554"
                           y3="0.0325"
                           yFract="0.00734729"
                           z3="12.47064"
                           zFract="0.7405556"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28908"
                           xFract="0.90902793"
                           y3="0.61382"
                           yFract="0.13875486"
                           z3="14.72498"
                           zFract="0.87442717"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.37256"
                           xFract="0.47116498"
                           y3="0.05929"
                           yFract="0.01340302"
                           z3="8.53536"
                           zFract="0.50686321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46245"
                           xFract="0.6429726"
                           y3="1.42368"
                           yFract="0.32182318"
                           z3="10.57469"
                           zFract="0.62796664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64897"
                           xFract="0.3559281"
                           y3="2.02506"
                           yFract="0.45776463"
                           z3="4.29726"
                           zFract="0.25518818"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63708"
                           xFract="0.84533472"
                           y3="2.91163"
                           yFract="0.65817408"
                           z3="6.3024"
                           zFract="0.37426127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83717"
                           xFract="0.70388699"
                           y3="3.04564"
                           yFract="0.68846684"
                           z3="16.69862"
                           zFract="0.99162966"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.40425"
                           xFract="0.45994098"
                           y3="3.36919"
                           yFract="0.76160495"
                           z3="2.01127"
                           zFract="0.11943711"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.67672"
                           xFract="0.57466347"
                           y3="2.18023"
                           yFract="0.49284102"
                           z3="12.67635"
                           zFract="0.75277147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06494"
                           xFract="0.93603099"
                           y3="2.9730"
                           yFract="0.67204685"
                           z3="14.6998"
                           zFract="0.87293188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0701"
                           xFract="0.45049699"
                           y3="2.13235"
                           yFract="0.48201761"
                           z3="8.52613"
                           zFract="0.5063151"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19867"
                           xFract="0.62792146"
                           y3="3.47944"
                           yFract="0.78652712"
                           z3="10.52341"
                           zFract="0.62492143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;;;s1s4s9;s5s8;s6s11;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15s18;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20s25;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0353"
                           xFract="0.86883928"
                           y3="4.1619"
                           yFract="0.94079728"
                           z3="4.17413"
                           zFract="0.24787624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45158"
                           xFract="0.35121588"
                           y3="0.59321"
                           yFract="0.13409535"
                           z3="6.37593"
                           zFract="0.37862777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57843"
                           xFract="0.19887083"
                           y3="0.75766"
                           yFract="0.17126905"
                           z3="0.01613"
                           zFract="0.00095786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2910"
                           xFract="0.97474136"
                           y3="1.1919"
                           yFract="0.26942975"
                           z3="2.1005"
                           zFract="0.12473594"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.36805"
                           xFract="0.07831395"
                           y3="0.05541"
                           yFract="0.0125255"
                           z3="12.64739"
                           zFract="0.75105171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72084"
                           xFract="0.39721608"
                           y3="0.53383"
                           yFract="0.12067257"
                           z3="14.66601"
                           zFract="0.87092529"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44302"
                           xFract="0.96052188"
                           y3="4.26688"
                           yFract="0.96452809"
                           z3="8.46919"
                           zFract="0.50293378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18601"
                           xFract="0.11730446"
                           y3="1.36004"
                           yFract="0.30743678"
                           z3="10.5163"
                           zFract="0.62449921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3244"
                           xFract="0.88601703"
                           y3="2.0811"
                           yFract="0.47043306"
                           z3="4.09238"
                           zFract="0.2430216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.25154"
                           xFract="0.38575233"
                           y3="2.9773"
                           yFract="0.67301825"
                           z3="6.49696"
                           zFract="0.38581501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80243"
                           xFract="0.17704293"
                           y3="2.95625"
                           yFract="0.66825967"
                           z3="16.77274"
                           zFract="0.9960312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94603"
                           xFract="0.9633302"
                           y3="3.42049"
                           yFract="0.77320187"
                           z3="2.10262"
                           zFract="0.12486184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75288"
                           xFract="0.09901864"
                           y3="2.1801"
                           yFract="0.49281109"
                           z3="12.5808"
                           zFract="0.74709733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61248"
                           xFract="0.44684636"
                           y3="2.89267"
                           yFract="0.65388773"
                           z3="14.79848"
                           zFract="0.87879188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75651"
                           xFract="0.97533454"
                           y3="2.12291"
                           yFract="0.4798843"
                           z3="8.46997"
                           zFract="0.5029801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27104"
                           xFract="0.14993561"
                           y3="3.52807"
                           yFract="0.79751938"
                           z3="10.44464"
                           zFract="0.62024376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6185"
                           xFract="0.36601926"
                           y3="4.30966"
                           yFract="0.97419782"
                           z3="4.17588"
                           zFract="0.24798016"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93824"
                           xFract="0.85604161"
                           y3="0.75269"
                           yFract="0.17014632"
                           z3="6.48073"
                           zFract="0.38485121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15562"
                           xFract="0.69565168"
                           y3="0.68916"
                           yFract="0.1557852"
                           z3="16.65065"
                           zFract="0.98878102"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71806"
                           xFract="0.48064838"
                           y3="1.27682"
                           yFract="0.28862534"
                           z3="2.18685"
                           zFract="0.12986374"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01615"
                           xFract="0.59468425"
                           y3="0.03741"
                           yFract="0.00845719"
                           z3="12.48263"
                           zFract="0.74126761"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29291"
                           xFract="0.9082044"
                           y3="0.5999"
                           yFract="0.13560825"
                           z3="14.7243"
                           zFract="0.87438678"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.36123"
                           xFract="0.46846774"
                           y3="0.05505"
                           yFract="0.01244456"
                           z3="8.5418"
                           zFract="0.50724564"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46757"
                           xFract="0.64343579"
                           y3="1.41891"
                           yFract="0.32074492"
                           z3="10.57357"
                           zFract="0.62790013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64853"
                           xFract="0.35595386"
                           y3="2.02605"
                           yFract="0.45798842"
                           z3="4.31346"
                           zFract="0.2561502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6334"
                           xFract="0.84522012"
                           y3="2.91699"
                           yFract="0.65938571"
                           z3="6.29438"
                           zFract="0.37378501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82551"
                           xFract="0.70230852"
                           y3="3.05187"
                           yFract="0.68987513"
                           z3="16.69698"
                           zFract="0.99153227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.40146"
                           xFract="0.45846799"
                           y3="3.36099"
                           yFract="0.75975134"
                           z3="2.00492"
                           zFract="0.11906003"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69147"
                           xFract="0.57711134"
                           y3="2.17634"
                           yFract="0.49196168"
                           z3="12.68439"
                           zFract="0.75324891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07592"
                           xFract="0.93842688"
                           y3="2.97518"
                           yFract="0.67253965"
                           z3="14.70633"
                           zFract="0.87331965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06771"
                           xFract="0.45197428"
                           y3="2.14956"
                           yFract="0.48590793"
                           z3="8.52124"
                           zFract="0.50602471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19366"
                           xFract="0.62708196"
                           y3="3.48069"
                           yFract="0.78680968"
                           z3="10.51044"
                           zFract="0.62415122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15s18;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20s25;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03859"
                           xFract="0.86838813"
                           y3="4.15221"
                           yFract="0.93860686"
                           z3="4.16838"
                           zFract="0.24753478"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43931"
                           xFract="0.34991132"
                           y3="0.60292"
                           yFract="0.13629029"
                           z3="6.37593"
                           zFract="0.37862777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5817"
                           xFract="0.20026147"
                           y3="0.7643"
                           yFract="0.17277002"
                           z3="0.02312"
                           zFract="0.00137296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.27605"
                           xFract="0.97158862"
                           y3="1.1899"
                           yFract="0.26897765"
                           z3="2.08755"
                           zFract="0.12396692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37013"
                           xFract="0.08034758"
                           y3="0.0698"
                           yFract="0.01577836"
                           z3="12.65582"
                           zFract="0.75155231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73573"
                           xFract="0.39979081"
                           y3="0.53082"
                           yFract="0.11999216"
                           z3="14.66802"
                           zFract="0.87104466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45568"
                           xFract="0.96344784"
                           y3="4.27084"
                           yFract="0.96542325"
                           z3="8.47489"
                           zFract="0.50327227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18402"
                           xFract="0.11691981"
                           y3="1.35319"
                           yFract="0.30588834"
                           z3="10.52397"
                           zFract="0.62495469"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3249"
                           xFract="0.88489763"
                           y3="2.07033"
                           yFract="0.4679985"
                           z3="4.09346"
                           zFract="0.24308574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24898"
                           xFract="0.38375359"
                           y3="2.96405"
                           yFract="0.67002309"
                           z3="6.48569"
                           zFract="0.38514575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80294"
                           xFract="0.17795919"
                           y3="2.96524"
                           yFract="0.67029185"
                           z3="16.76276"
                           zFract="0.99543855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93784"
                           xFract="0.9612488"
                           y3="3.41626"
                           yFract="0.77224568"
                           z3="2.0937"
                           zFract="0.12433213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.7494"
                           xFract="0.09959253"
                           y3="2.17915"
                           yFract="0.49259635"
                           z3="12.58849"
                           zFract="0.74755399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63465"
                           xFract="0.45067559"
                           y3="2.88815"
                           yFract="0.65286599"
                           z3="14.79631"
                           zFract="0.87866302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74866"
                           xFract="0.97415155"
                           y3="2.12604"
                           yFract="0.48059183"
                           z3="8.4727"
                           zFract="0.50314221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27193"
                           xFract="0.14953307"
                           y3="3.52605"
                           yFract="0.79706276"
                           z3="10.44537"
                           zFract="0.62028711"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61452"
                           xFract="0.36693064"
                           y3="4.31083"
                           yFract="0.9744623"
                           z3="4.18423"
                           zFract="0.24847602"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93645"
                           xFract="0.8554075"
                           y3="0.75018"
                           yFract="0.16957894"
                           z3="6.47466"
                           zFract="0.38449075"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14952"
                           xFract="0.69541258"
                           y3="0.69761"
                           yFract="0.15769532"
                           z3="16.64494"
                           zFract="0.98844193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70244"
                           xFract="0.47778946"
                           y3="1.27858"
                           yFract="0.28902318"
                           z3="2.18395"
                           zFract="0.12969153"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01599"
                           xFract="0.59518867"
                           y3="0.04215"
                           yFract="0.00952867"
                           z3="12.49611"
                           zFract="0.74206811"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29744"
                           xFract="0.90764563"
                           y3="0.58711"
                           yFract="0.13271707"
                           z3="14.72222"
                           zFract="0.87426327"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.35092"
                           xFract="0.46589558"
                           y3="0.05015"
                           yFract="0.01133692"
                           z3="8.54776"
                           zFract="0.50759957"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47261"
                           xFract="0.64383584"
                           y3="1.41372"
                           yFract="0.31957173"
                           z3="10.57196"
                           zFract="0.62780452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64843"
                           xFract="0.35604957"
                           y3="2.02707"
                           yFract="0.45821899"
                           z3="4.32955"
                           zFract="0.25710569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63019"
                           xFract="0.84518509"
                           y3="2.92224"
                           yFract="0.66057247"
                           z3="6.28657"
                           zFract="0.37332123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81409"
                           xFract="0.7006787"
                           y3="3.05723"
                           yFract="0.69108676"
                           z3="16.69758"
                           zFract="0.9915679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.39888"
                           xFract="0.45711636"
                           y3="3.3535"
                           yFract="0.75805823"
                           z3="1.99902"
                           zFract="0.11870966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.7067"
                           xFract="0.57971081"
                           y3="2.17296"
                           yFract="0.49119764"
                           z3="12.69279"
                           zFract="0.75374774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08724"
                           xFract="0.9406825"
                           y3="2.97553"
                           yFract="0.67261877"
                           z3="14.7118"
                           zFract="0.87364448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06628"
                           xFract="0.45359768"
                           y3="2.1664"
                           yFract="0.48971461"
                           z3="8.51612"
                           zFract="0.50572066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18918"
                           xFract="0.62640838"
                           y3="3.48249"
                           yFract="0.78721657"
                           z3="10.49732"
                           zFract="0.6233721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04076"
                           xFract="0.86780024"
                           y3="4.14325"
                           yFract="0.93658145"
                           z3="4.16319"
                           zFract="0.24722658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4261"
                           xFract="0.34854029"
                           y3="0.61367"
                           yFract="0.13872032"
                           z3="6.37623"
                           zFract="0.37864559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58495"
                           xFract="0.20169227"
                           y3="0.77133"
                           yFract="0.17435915"
                           z3="0.03017"
                           zFract="0.00179161"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26095"
                           xFract="0.96838505"
                           y3="1.18771"
                           yFract="0.2684826"
                           z3="2.0740"
                           zFract="0.12316227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37296"
                           xFract="0.08239804"
                           y3="0.08304"
                           yFract="0.01877126"
                           z3="12.66349"
                           zFract="0.75200779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75138"
                           xFract="0.40265448"
                           y3="0.52905"
                           yFract="0.11959205"
                           z3="14.66989"
                           zFract="0.8711557"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46811"
                           xFract="0.96635929"
                           y3="4.27507"
                           yFract="0.96637944"
                           z3="8.48043"
                           zFract="0.50360125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18088"
                           xFract="0.11661335"
                           y3="1.34504"
                           yFract="0.30404604"
                           z3="10.53107"
                           zFract="0.62537631"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32504"
                           xFract="0.88360943"
                           y3="2.05869"
                           yFract="0.46536728"
                           z3="4.09539"
                           zFract="0.24320035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24492"
                           xFract="0.38147024"
                           y3="2.95088"
                           yFract="0.66704601"
                           z3="6.47386"
                           zFract="0.38444324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80322"
                           xFract="0.17889447"
                           y3="2.9740"
                           yFract="0.67227205"
                           z3="16.75339"
                           zFract="0.99488212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93037"
                           xFract="0.95933998"
                           y3="3.41231"
                           yFract="0.77135278"
                           z3="2.08383"
                           zFract="0.12374601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74706"
                           xFract="0.10010374"
                           y3="2.17962"
                           yFract="0.49270259"
                           z3="12.59753"
                           zFract="0.74809083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65516"
                           xFract="0.45407022"
                           y3="2.88266"
                           yFract="0.65162498"
                           z3="14.79237"
                           zFract="0.87842905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74026"
                           xFract="0.97287785"
                           y3="2.12932"
                           yFract="0.48133327"
                           z3="8.47487"
                           zFract="0.50327108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27368"
                           xFract="0.14904241"
                           y3="3.52474"
                           yFract="0.79676664"
                           z3="10.44747"
                           zFract="0.62041182"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60954"
                           xFract="0.36795641"
                           y3="4.31128"
                           yFract="0.97456402"
                           z3="4.19234"
                           zFract="0.24895762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93486"
                           xFract="0.85483288"
                           y3="0.74785"
                           yFract="0.16905224"
                           z3="6.46752"
                           zFract="0.38406675"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14201"
                           xFract="0.69499578"
                           y3="0.70693"
                           yFract="0.15980211"
                           z3="16.64144"
                           zFract="0.98823409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6872"
                           xFract="0.47495067"
                           y3="1.27986"
                           yFract="0.28931252"
                           z3="2.18045"
                           zFract="0.12948369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01524"
                           xFract="0.59554029"
                           y3="0.04656"
                           yFract="0.01052555"
                           z3="12.51085"
                           zFract="0.74294343"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30271"
                           xFract="0.90737526"
                           y3="0.57559"
                           yFract="0.13011298"
                           z3="14.71884"
                           zFract="0.87406255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.34172"
                           xFract="0.46347856"
                           y3="0.0447"
                           yFract="0.01010494"
                           z3="8.55307"
                           zFract="0.5079149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4775"
                           xFract="0.64416471"
                           y3="1.40816"
                           yFract="0.31831489"
                           z3="10.5699"
                           zFract="0.62768219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64869"
                           xFract="0.35620671"
                           y3="2.02801"
                           yFract="0.45843148"
                           z3="4.34528"
                           zFract="0.2580398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62749"
                           xFract="0.84523296"
                           y3="2.92734"
                           yFract="0.66172532"
                           z3="6.27907"
                           zFract="0.37287585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.80308"
                           xFract="0.69903534"
                           y3="3.06176"
                           yFract="0.69211076"
                           z3="16.70049"
                           zFract="0.99174071"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.39641"
                           xFract="0.45587329"
                           y3="3.34678"
                           yFract="0.75653917"
                           z3="1.99364"
                           zFract="0.11839018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.72235"
                           xFract="0.58246484"
                           y3="2.17022"
                           yFract="0.49057827"
                           z3="12.70141"
                           zFract="0.75425963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09889"
                           xFract="0.94279023"
                           y3="2.9740"
                           yFract="0.67227291"
                           z3="14.71614"
                           zFract="0.87390221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0658"
                           xFract="0.45534715"
                           y3="2.18271"
                           yFract="0.49340148"
                           z3="8.51079"
                           zFract="0.50540415"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18524"
                           xFract="0.62590268"
                           y3="3.48484"
                           yFract="0.78774779"
                           z3="10.48433"
                           zFract="0.62260071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04184"
                           xFract="0.86708825"
                           y3="4.13508"
                           yFract="0.93473463"
                           z3="4.15852"
                           zFract="0.24694926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41213"
                           xFract="0.34712333"
                           y3="0.62533"
                           yFract="0.14135606"
                           z3="6.37691"
                           zFract="0.37868597"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58807"
                           xFract="0.20313492"
                           y3="0.77869"
                           yFract="0.17602288"
                           z3="0.03717"
                           zFract="0.0022073"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24573"
                           xFract="0.96513425"
                           y3="1.18531"
                           yFract="0.26794007"
                           z3="2.05995"
                           zFract="0.12232792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.37657"
                           xFract="0.0844554"
                           y3="0.09499"
                           yFract="0.02147256"
                           z3="12.67032"
                           zFract="0.75241338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76767"
                           xFract="0.40577793"
                           y3="0.52847"
                           yFract="0.11946095"
                           z3="14.67162"
                           zFract="0.87125844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48014"
                           xFract="0.96923313"
                           y3="4.27966"
                           yFract="0.96741701"
                           z3="8.4857"
                           zFract="0.50391421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1766"
                           xFract="0.11639783"
                           y3="1.33572"
                           yFract="0.30193925"
                           z3="10.53756"
                           zFract="0.62576171"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32485"
                           xFract="0.88217072"
                           y3="2.04629"
                           yFract="0.46256426"
                           z3="4.09809"
                           zFract="0.24336069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23928"
                           xFract="0.3789115"
                           y3="2.93801"
                           yFract="0.66413675"
                           z3="6.46167"
                           zFract="0.38371935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80325"
                           xFract="0.17984818"
                           y3="2.98249"
                           yFract="0.67419121"
                           z3="16.7447"
                           zFract="0.99436607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92368"
                           xFract="0.95761777"
                           y3="3.40866"
                           yFract="0.7705277"
                           z3="2.07307"
                           zFract="0.12310704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74582"
                           xFract="0.10056801"
                           y3="2.18158"
                           yFract="0.49314565"
                           z3="12.60783"
                           zFract="0.74870248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67381"
                           xFract="0.45698544"
                           y3="2.87615"
                           yFract="0.6501534"
                           z3="14.78662"
                           zFract="0.87808759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73138"
                           xFract="0.97151244"
                           y3="2.13262"
                           yFract="0.48207924"
                           z3="8.47644"
                           zFract="0.50336431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27628"
                           xFract="0.14845996"
                           y3="3.52409"
                           yFract="0.7966197"
                           z3="10.45106"
                           zFract="0.620625"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60362"
                           xFract="0.3690803"
                           y3="4.31097"
                           yFract="0.97449395"
                           z3="4.20015"
                           zFract="0.24942141"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9334"
                           xFract="0.85430406"
                           y3="0.7457"
                           yFract="0.16856623"
                           z3="6.4594"
                           zFract="0.38358455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13322"
                           xFract="0.69442786"
                           y3="0.71713"
                           yFract="0.16210781"
                           z3="16.64012"
                           zFract="0.9881557"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6724"
                           xFract="0.47213586"
                           y3="1.28059"
                           yFract="0.28947754"
                           z3="2.17651"
                           zFract="0.12924972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01399"
                           xFract="0.59574203"
                           y3="0.05051"
                           yFract="0.01141844"
                           z3="12.52663"
                           zFract="0.74388051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30873"
                           xFract="0.90740769"
                           y3="0.56545"
                           yFract="0.12782083"
                           z3="14.71434"
                           zFract="0.87379532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.33375"
                           xFract="0.46125146"
                           y3="0.0388"
                           yFract="0.00877125"
                           z3="8.55756"
                           zFract="0.50818153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48216"
                           xFract="0.64441465"
                           y3="1.4023"
                           yFract="0.31699024"
                           z3="10.56748"
                           zFract="0.62753848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64931"
                           xFract="0.35641738"
                           y3="2.0288"
                           yFract="0.45861006"
                           z3="4.36041"
                           zFract="0.25893828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62533"
                           xFract="0.84536619"
                           y3="2.93226"
                           yFract="0.66283749"
                           z3="6.27192"
                           zFract="0.37245125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79263"
                           xFract="0.6974157"
                           y3="3.06553"
                           yFract="0.69296297"
                           z3="16.70571"
                           zFract="0.99205069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.39397"
                           xFract="0.45473217"
                           y3="3.34091"
                           yFract="0.75521226"
                           z3="1.98884"
                           zFract="0.11810513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.73835"
                           xFract="0.58536877"
                           y3="2.1682"
                           yFract="0.49012165"
                           z3="12.71009"
                           zFract="0.75477508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11085"
                           xFract="0.94474842"
                           y3="2.97061"
                           yFract="0.6715066"
                           z3="14.71934"
                           zFract="0.87409224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06623"
                           xFract="0.45719791"
                           y3="2.19834"
                           yFract="0.49693464"
                           z3="8.50527"
                           zFract="0.50507635"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18184"
                           xFract="0.62556711"
                           y3="3.48776"
                           yFract="0.78840785"
                           z3="10.47175"
                           zFract="0.62185366"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04187"
                           xFract="0.86626678"
                           y3="4.12776"
                           yFract="0.93307994"
                           z3="4.15432"
                           zFract="0.24669984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39755"
                           xFract="0.34567172"
                           y3="0.63774"
                           yFract="0.14416133"
                           z3="6.37802"
                           zFract="0.37875189"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59098"
                           xFract="0.20456924"
                           y3="0.78634"
                           yFract="0.17775216"
                           z3="0.04397"
                           zFract="0.00261111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.23041"
                           xFract="0.9618424"
                           y3="1.18272"
                           yFract="0.2673546"
                           z3="2.0455"
                           zFract="0.12146983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.38101"
                           xFract="0.08651701"
                           y3="0.10554"
                           yFract="0.02385738"
                           z3="12.67626"
                           zFract="0.75276612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78443"
                           xFract="0.40912337"
                           y3="0.52904"
                           yFract="0.1195898"
                           z3="14.67323"
                           zFract="0.87135405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49159"
                           xFract="0.97203863"
                           y3="4.28465"
                           yFract="0.968545"
                           z3="8.49059"
                           zFract="0.50420459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.17121"
                           xFract="0.1162832"
                           y3="1.32537"
                           yFract="0.29959964"
                           z3="10.5434"
                           zFract="0.62610852"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32435"
                           xFract="0.88059447"
                           y3="2.03321"
                           yFract="0.45960753"
                           z3="4.10147"
                           zFract="0.2435614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23197"
                           xFract="0.37609138"
                           y3="2.92572"
                           yFract="0.66135859"
                           z3="6.44932"
                           zFract="0.38298596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8030"
                           xFract="0.18082506"
                           y3="2.9907"
                           yFract="0.67604708"
                           z3="16.73676"
                           zFract="0.99389457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91781"
                           xFract="0.95608661"
                           y3="3.40528"
                           yFract="0.76976365"
                           z3="2.06157"
                           zFract="0.12242413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74558"
                           xFract="0.10100833"
                           y3="2.18506"
                           yFract="0.4939323"
                           z3="12.61927"
                           zFract="0.74938183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69045"
                           xFract="0.4593851"
                           y3="2.86856"
                           yFract="0.64843768"
                           z3="14.77909"
                           zFract="0.87764043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72212"
                           xFract="0.97006247"
                           y3="2.13583"
                           yFract="0.48280485"
                           z3="8.47736"
                           zFract="0.50341894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27973"
                           xFract="0.1477744"
                           y3="3.5240"
                           yFract="0.79659936"
                           z3="10.45621"
                           zFract="0.62093083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59682"
                           xFract="0.37029057"
                           y3="4.3099"
                           yFract="0.97425208"
                           z3="4.20759"
                           zFract="0.24986323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93198"
                           xFract="0.85379777"
                           y3="0.74368"
                           yFract="0.16810961"
                           z3="6.45042"
                           zFract="0.38305128"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12332"
                           xFract="0.69374324"
                           y3="0.72822"
                           yFract="0.1646147"
                           z3="16.64093"
                           zFract="0.9882038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65814"
                           xFract="0.46935895"
                           y3="1.28072"
                           yFract="0.28950692"
                           z3="2.17229"
                           zFract="0.12899911"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01235"
                           xFract="0.59580074"
                           y3="0.05387"
                           yFract="0.01217797"
                           z3="12.54318"
                           zFract="0.74486331"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31552"
                           xFract="0.90775587"
                           y3="0.55677"
                           yFract="0.12585872"
                           z3="14.70895"
                           zFract="0.87347524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.3271"
                           xFract="0.45924548"
                           y3="0.03257"
                           yFract="0.00736296"
                           z3="8.5611"
                           zFract="0.50839175"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.48654"
                           xFract="0.64458265"
                           y3="1.3962"
                           yFract="0.31561134"
                           z3="10.56477"
                           zFract="0.62737755"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65033"
                           xFract="0.35667696"
                           y3="2.02933"
                           yFract="0.45872987"
                           z3="4.37466"
                           zFract="0.2597845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62373"
                           xFract="0.84558644"
                           y3="2.93698"
                           yFract="0.66390444"
                           z3="6.2652"
                           zFract="0.37205219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.78287"
                           xFract="0.69585089"
                           y3="3.06859"
                           yFract="0.69365468"
                           z3="16.71316"
                           zFract="0.9924931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.39148"
                           xFract="0.45368072"
                           y3="3.33592"
                           yFract="0.75408427"
                           z3="1.98469"
                           zFract="0.11785869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.75463"
                           xFract="0.58841793"
                           y3="2.16698"
                           yFract="0.48984587"
                           z3="12.71867"
                           zFract="0.75528459"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12305"
                           xFract="0.94654563"
                           y3="2.96538"
                           yFract="0.67032437"
                           z3="14.72139"
                           zFract="0.87421398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06756"
                           xFract="0.45913218"
                           y3="2.21315"
                           yFract="0.50028244"
                           z3="8.49955"
                           zFract="0.50473667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17897"
                           xFract="0.62539633"
                           y3="3.49122"
                           yFract="0.78918999"
                           z3="10.45984"
                           zFract="0.62114639"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04091"
                           xFract="0.86535096"
                           y3="4.12132"
                           yFract="0.93162418"
                           z3="4.15051"
                           zFract="0.24647359"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38256"
                           xFract="0.34420766"
                           y3="0.65075"
                           yFract="0.14710224"
                           z3="6.37962"
                           zFract="0.3788469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59356"
                           xFract="0.20596382"
                           y3="0.79421"
                           yFract="0.17953118"
                           z3="0.05042"
                           zFract="0.00299414"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21503"
                           xFract="0.95851619"
                           y3="1.17993"
                           yFract="0.26672392"
                           z3="2.03077"
                           zFract="0.1205951"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.38629"
                           xFract="0.08857353"
                           y3="0.11459"
                           yFract="0.02590314"
                           z3="12.68126"
                           zFract="0.75306304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8015"
                           xFract="0.41264705"
                           y3="0.53065"
                           yFract="0.11995375"
                           z3="14.67476"
                           zFract="0.8714449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50229"
                           xFract="0.97475156"
                           y3="4.29012"
                           yFract="0.9697815"
                           z3="8.49499"
                           zFract="0.50446588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16476"
                           xFract="0.11628339"
                           y3="1.3142"
                           yFract="0.29707466"
                           z3="10.54861"
                           zFract="0.62641791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32357"
                           xFract="0.87889785"
                           y3="2.01955"
                           yFract="0.45651969"
                           z3="4.1054"
                           zFract="0.24379478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.22296"
                           xFract="0.37302775"
                           y3="2.91422"
                           yFract="0.65875902"
                           z3="6.43706"
                           zFract="0.38225791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80245"
                           xFract="0.18182789"
                           y3="2.99862"
                           yFract="0.6778374"
                           z3="16.72962"
                           zFract="0.99347056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91281"
                           xFract="0.95475854"
                           y3="3.40219"
                           yFract="0.76906515"
                           z3="2.04945"
                           zFract="0.12170439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74628"
                           xFract="0.10143416"
                           y3="2.19004"
                           yFract="0.49505803"
                           z3="12.63172"
                           zFract="0.75012116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70496"
                           xFract="0.46125024"
                           y3="2.85993"
                           yFract="0.64648688"
                           z3="14.7699"
                           zFract="0.87709469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71259"
                           xFract="0.96853704"
                           y3="2.13884"
                           yFract="0.48348526"
                           z3="8.47764"
                           zFract="0.50343557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28397"
                           xFract="0.14698957"
                           y3="3.5244"
                           yFract="0.79668978"
                           z3="10.46295"
                           zFract="0.62133108"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58923"
                           xFract="0.37156619"
                           y3="4.30804"
                           yFract="0.97383163"
                           z3="4.21463"
                           zFract="0.25028129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9305"
                           xFract="0.85329103"
                           y3="0.74176"
                           yFract="0.1676756"
                           z3="6.44069"
                           zFract="0.38247348"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1125"
                           xFract="0.69297458"
                           y3="0.74016"
                           yFract="0.16731374"
                           z3="16.64376"
                           zFract="0.98837186"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.64448"
                           xFract="0.46662603"
                           y3="1.2802"
                           yFract="0.28938937"
                           z3="2.16793"
                           zFract="0.1287402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01044"
                           xFract="0.59572861"
                           y3="0.05654"
                           yFract="0.01278152"
                           z3="12.56028"
                           zFract="0.74587877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32304"
                           xFract="0.90841876"
                           y3="0.54961"
                           yFract="0.12424021"
                           z3="14.70293"
                           zFract="0.87311775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.32187"
                           xFract="0.45749036"
                           y3="0.0261"
                           yFract="0.00590041"
                           z3="8.56355"
                           zFract="0.50853724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49058"
                           xFract="0.64466374"
                           y3="1.38992"
                           yFract="0.31419174"
                           z3="10.56186"
                           zFract="0.62720474"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65176"
                           xFract="0.35697499"
                           y3="2.02949"
                           yFract="0.45876604"
                           z3="4.38773"
                           zFract="0.26056065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62268"
                           xFract="0.84589063"
                           y3="2.94149"
                           yFract="0.66492393"
                           z3="6.25898"
                           zFract="0.37168282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.77386"
                           xFract="0.69436283"
                           y3="3.07103"
                           yFract="0.69420624"
                           z3="16.7227"
                           zFract="0.99305963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38885"
                           xFract="0.45270584"
                           y3="3.33185"
                           yFract="0.75316425"
                           z3="1.98124"
                           zFract="0.11765382"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.77109"
                           xFract="0.59160179"
                           y3="2.16664"
                           yFract="0.48976902"
                           z3="12.7270"
                           zFract="0.75577926"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13544"
                           xFract="0.94818111"
                           y3="2.95839"
                           yFract="0.66874428"
                           z3="14.72232"
                           zFract="0.8742692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06973"
                           xFract="0.46112465"
                           y3="2.22702"
                           yFract="0.50341775"
                           z3="8.49363"
                           zFract="0.50438512"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17661"
                           xFract="0.62538304"
                           y3="3.49519"
                           yFract="0.7900874"
                           z3="10.44883"
                           zFract="0.62049258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03906"
                           xFract="0.86436151"
                           y3="4.11577"
                           yFract="0.9303696"
                           z3="4.14704"
                           zFract="0.24626753"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36731"
                           xFract="0.34274357"
                           y3="0.66421"
                           yFract="0.15014487"
                           z3="6.38175"
                           zFract="0.37897339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59569"
                           xFract="0.20728613"
                           y3="0.80222"
                           yFract="0.18134183"
                           z3="0.05636"
                           zFract="0.00334688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19962"
                           xFract="0.9551649"
                           y3="1.17697"
                           yFract="0.26605481"
                           z3="2.01589"
                           zFract="0.11971147"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39242"
                           xFract="0.09062352"
                           y3="0.12211"
                           yFract="0.02760303"
                           z3="12.6853"
                           zFract="0.75330295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81869"
                           xFract="0.41630046"
                           y3="0.5332"
                           yFract="0.12053018"
                           z3="14.67623"
                           zFract="0.8715322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51211"
                           xFract="0.97734986"
                           y3="4.2961"
                           yFract="0.97113328"
                           z3="8.49883"
                           zFract="0.50469392"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.15734"
                           xFract="0.11640453"
                           y3="1.30242"
                           yFract="0.2944118"
                           z3="10.55319"
                           zFract="0.62668988"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32255"
                           xFract="0.87710452"
                           y3="2.00545"
                           yFract="0.45333239"
                           z3="4.10979"
                           zFract="0.24405548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.21219"
                           xFract="0.36973825"
                           y3="2.90377"
                           yFract="0.65639679"
                           z3="6.42513"
                           zFract="0.38154946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80157"
                           xFract="0.18286141"
                           y3="3.00624"
                           yFract="0.6795599"
                           z3="16.72333"
                           zFract="0.99309704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9087"
                           xFract="0.95363521"
                           y3="3.39937"
                           yFract="0.76842769"
                           z3="2.03688"
                           zFract="0.12095794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74778"
                           xFract="0.10186613"
                           y3="2.19646"
                           yFract="0.49650927"
                           z3="12.64499"
                           zFract="0.75090919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71729"
                           xFract="0.46257446"
                           y3="2.85029"
                           yFract="0.64430776"
                           z3="14.75921"
                           zFract="0.87645988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70289"
                           xFract="0.96694781"
                           y3="2.14158"
                           yFract="0.48410464"
                           z3="8.47726"
                           zFract="0.503413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28895"
                           xFract="0.14610169"
                           y3="3.52517"
                           yFract="0.79686383"
                           z3="10.47129"
                           zFract="0.62182634"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58095"
                           xFract="0.37288874"
                           y3="4.3054"
                           yFract="0.97323486"
                           z3="4.22123"
                           zFract="0.25067322"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92889"
                           xFract="0.85276788"
                           y3="0.73992"
                           yFract="0.16725967"
                           z3="6.4303"
                           zFract="0.38185648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10097"
                           xFract="0.69215736"
                           y3="0.7529"
                           yFract="0.17019361"
                           z3="16.64849"
                           zFract="0.98865275"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6315"
                           xFract="0.46394937"
                           y3="1.2790"
                           yFract="0.28911811"
                           z3="2.16361"
                           zFract="0.12848366"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00836"
                           xFract="0.5955339"
                           y3="0.05842"
                           yFract="0.0132065"
                           z3="12.57767"
                           zFract="0.74691146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33125"
                           xFract="0.90938966"
                           y3="0.54398"
                           yFract="0.12296755"
                           z3="14.69655"
                           zFract="0.87273888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.31811"
                           xFract="0.45600493"
                           y3="0.01947"
                           yFract="0.0044017"
                           z3="8.56482"
                           zFract="0.50861266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49427"
                           xFract="0.64466275"
                           y3="1.38352"
                           yFract="0.31274503"
                           z3="10.55883"
                           zFract="0.62702481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65363"
                           xFract="0.3573049"
                           y3="2.02917"
                           yFract="0.4586937"
                           z3="4.39933"
                           zFract="0.2612495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62215"
                           xFract="0.84626836"
                           y3="2.94575"
                           yFract="0.6658869"
                           z3="6.25332"
                           zFract="0.37134671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.76565"
                           xFract="0.69297035"
                           y3="3.07293"
                           yFract="0.69463573"
                           z3="16.73408"
                           zFract="0.99373542"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.3860"
                           xFract="0.45179641"
                           y3="3.32874"
                           yFract="0.75246123"
                           z3="1.97855"
                           zFract="0.11749407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.78764"
                           xFract="0.59490725"
                           y3="2.16722"
                           yFract="0.48990013"
                           z3="12.7349"
                           zFract="0.7562484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14794"
                           xFract="0.94965277"
                           y3="2.94976"
                           yFract="0.66679347"
                           z3="14.72218"
                           zFract="0.87426089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07271"
                           xFract="0.46315588"
                           y3="2.23983"
                           yFract="0.50631345"
                           z3="8.48749"
                           zFract="0.5040205"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17475"
                           xFract="0.62552188"
                           y3="3.49964"
                           yFract="0.79109333"
                           z3="10.43894"
                           zFract="0.61990527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0364"
                           xFract="0.86331747"
                           y3="4.11114"
                           yFract="0.92932299"
                           z3="4.14381"
                           zFract="0.24607572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35198"
                           xFract="0.34129433"
                           y3="0.67794"
                           yFract="0.15324853"
                           z3="6.38442"
                           zFract="0.37913194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59729"
                           xFract="0.20851373"
                           y3="0.81031"
                           yFract="0.18317058"
                           z3="0.06165"
                           zFract="0.00366102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18426"
                           xFract="0.95180532"
                           y3="1.17385"
                           yFract="0.26534953"
                           z3="2.0010"
                           zFract="0.11882724"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.39939"
                           xFract="0.09266163"
                           y3="0.12807"
                           yFract="0.02895029"
                           z3="12.68835"
                           zFract="0.75348407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83581"
                           xFract="0.42003285"
                           y3="0.53657"
                           yFract="0.12129197"
                           z3="14.67768"
                           zFract="0.87161831"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52091"
                           xFract="0.97981177"
                           y3="4.30264"
                           yFract="0.97261164"
                           z3="8.50201"
                           zFract="0.50488276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14902"
                           xFract="0.11665664"
                           y3="1.29024"
                           yFract="0.29165851"
                           z3="10.55718"
                           zFract="0.62692683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32131"
                           xFract="0.87523082"
                           y3="1.99102"
                           yFract="0.45007049"
                           z3="4.11451"
                           zFract="0.24433577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19966"
                           xFract="0.36624774"
                           y3="2.89459"
                           yFract="0.65432165"
                           z3="6.4138"
                           zFract="0.38087664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80035"
                           xFract="0.18392759"
                           y3="3.01356"
                           yFract="0.68121458"
                           z3="16.71792"
                           zFract="0.99277577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90552"
                           xFract="0.95272447"
                           y3="3.39682"
                           yFract="0.76785126"
                           z3="2.02404"
                           zFract="0.12019545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74995"
                           xFract="0.10231952"
                           y3="2.20423"
                           yFract="0.49826568"
                           z3="12.65886"
                           zFract="0.75173284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72743"
                           xFract="0.46336484"
                           y3="2.83972"
                           yFract="0.64191842"
                           z3="14.74726"
                           zFract="0.87575024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69316"
                           xFract="0.96531428"
                           y3="2.14398"
                           yFract="0.48464715"
                           z3="8.47625"
                           zFract="0.50335303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29459"
                           xFract="0.14511738"
                           y3="3.52623"
                           yFract="0.79710345"
                           z3="10.48119"
                           zFract="0.62241424"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57211"
                           xFract="0.37423162"
                           y3="4.30197"
                           yFract="0.97245951"
                           z3="4.22737"
                           zFract="0.25103784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92705"
                           xFract="0.85220423"
                           y3="0.73812"
                           yFract="0.16685278"
                           z3="6.41938"
                           zFract="0.38120801"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08893"
                           xFract="0.6913228"
                           y3="0.76637"
                           yFract="0.1732385"
                           z3="16.65495"
                           zFract="0.98903637"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.61927"
                           xFract="0.46133929"
                           y3="1.27709"
                           yFract="0.28868635"
                           z3="2.15948"
                           zFract="0.12823841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00625"
                           xFract="0.59523725"
                           y3="0.05945"
                           yFract="0.01343933"
                           z3="12.59509"
                           zFract="0.74794593"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34009"
                           xFract="0.91065456"
                           y3="0.53986"
                           yFract="0.12203622"
                           z3="14.6901"
                           zFract="0.87235585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.31586"
                           xFract="0.45480493"
                           y3="0.01275"
                           yFract="0.00288265"
                           z3="8.56486"
                           zFract="0.50861504"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49756"
                           xFract="0.64457667"
                           y3="1.37706"
                           yFract="0.31128475"
                           z3="10.55576"
                           zFract="0.6268425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65597"
                           xFract="0.35766127"
                           y3="2.02827"
                           yFract="0.45849026"
                           z3="4.40918"
                           zFract="0.26183443"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62212"
                           xFract="0.84671685"
                           y3="2.94977"
                           yFract="0.66679562"
                           z3="6.24827"
                           zFract="0.37104682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75825"
                           xFract="0.69168558"
                           y3="3.07438"
                           yFract="0.6949635"
                           z3="16.7470"
                           zFract="0.99450266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38289"
                           xFract="0.45094683"
                           y3="3.32661"
                           yFract="0.75197975"
                           z3="1.97668"
                           zFract="0.11738302"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.80419"
                           xFract="0.59832122"
                           y3="2.16876"
                           yFract="0.49024825"
                           z3="12.74219"
                           zFract="0.7566813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16045"
                           xFract="0.95095684"
                           y3="2.93963"
                           yFract="0.66450359"
                           z3="14.72105"
                           zFract="0.87419379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07642"
                           xFract="0.46519891"
                           y3="2.25148"
                           yFract="0.50894693"
                           z3="8.48112"
                           zFract="0.50364223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17335"
                           xFract="0.62579824"
                           y3="3.50451"
                           yFract="0.79219419"
                           z3="10.43035"
                           zFract="0.61939516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s15;s6;s3s4s9s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03305"
                           xFract="0.86223781"
                           y3="4.10739"
                           yFract="0.92847531"
                           z3="4.14076"
                           zFract="0.2458946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33676"
                           xFract="0.33987905"
                           y3="0.69178"
                           yFract="0.15637705"
                           z3="6.38764"
                           zFract="0.37932316"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59824"
                           xFract="0.20961408"
                           y3="0.8184"
                           yFract="0.18499932"
                           z3="0.06613"
                           zFract="0.00392706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16902"
                           xFract="0.94845453"
                           y3="1.1706"
                           yFract="0.26461486"
                           z3="1.98626"
                           zFract="0.11795192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.40717"
                           xFract="0.09468538"
                           y3="0.1325"
                           yFract="0.02995169"
                           z3="12.69041"
                           zFract="0.7536064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85266"
                           xFract="0.4237915"
                           y3="0.54064"
                           yFract="0.12221199"
                           z3="14.67917"
                           zFract="0.87170679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52855"
                           xFract="0.98211103"
                           y3="4.30975"
                           yFract="0.97421886"
                           z3="8.50448"
                           zFract="0.50502944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1399"
                           xFract="0.11704729"
                           y3="1.2779"
                           yFract="0.28886906"
                           z3="10.56064"
                           zFract="0.62713229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31989"
                           xFract="0.87330266"
                           y3="1.97642"
                           yFract="0.44677016"
                           z3="4.11945"
                           zFract="0.24462913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18539"
                           xFract="0.36258502"
                           y3="2.8869"
                           yFract="0.65258333"
                           z3="6.40332"
                           zFract="0.3802543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79875"
                           xFract="0.18503538"
                           y3="3.02059"
                           yFract="0.68280371"
                           z3="16.71342"
                           zFract="0.99250854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90327"
                           xFract="0.95202517"
                           y3="3.39453"
                           yFract="0.76733361"
                           z3="2.01111"
                           zFract="0.11942761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75265"
                           xFract="0.1028048"
                           y3="2.2132"
                           yFract="0.50029334"
                           z3="12.67312"
                           zFract="0.75257966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73541"
                           xFract="0.46363969"
                           y3="2.82833"
                           yFract="0.63934371"
                           z3="14.73434"
                           zFract="0.874983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68349"
                           xFract="0.96364615"
                           y3="2.14597"
                           yFract="0.48509699"
                           z3="8.47462"
                           zFract="0.50325623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30078"
                           xFract="0.14404349"
                           y3="3.52745"
                           yFract="0.79737923"
                           z3="10.49256"
                           zFract="0.62308944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56285"
                           xFract="0.3755697"
                           y3="4.29777"
                           yFract="0.9715101"
                           z3="4.23306"
                           zFract="0.25137573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92489"
                           xFract="0.85157793"
                           y3="0.73632"
                           yFract="0.16644589"
                           z3="6.40801"
                           zFract="0.38053281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0766"
                           xFract="0.69050267"
                           y3="0.78047"
                           yFract="0.1764258"
                           z3="16.66297"
                           zFract="0.98951263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.60784"
                           xFract="0.4588067"
                           y3="1.27448"
                           yFract="0.28809636"
                           z3="2.15569"
                           zFract="0.12801334"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00421"
                           xFract="0.59485259"
                           y3="0.05958"
                           yFract="0.01346871"
                           z3="12.61228"
                           zFract="0.74896674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3495"
                           xFract="0.91219606"
                           y3="0.5372"
                           yFract="0.12143493"
                           z3="14.68387"
                           zFract="0.87198589"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.31514"
                           xFract="0.45390219"
                           y3="0.00601"
                           yFract="0.00135907"
                           z3="8.56363"
                           zFract="0.50854199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50046"
                           xFract="0.64441312"
                           y3="1.37059"
                           yFract="0.3098222"
                           z3="10.55272"
                           zFract="0.62666197"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65881"
                           xFract="0.35804092"
                           y3="2.02671"
                           yFract="0.45813762"
                           z3="4.4170"
                           zFract="0.26229881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62253"
                           xFract="0.84722209"
                           y3="2.95353"
                           yFract="0.66764557"
                           z3="6.24386"
                           zFract="0.37078494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75164"
                           xFract="0.69051477"
                           y3="3.07547"
                           yFract="0.69520989"
                           z3="16.76111"
                           zFract="0.99534056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37944"
                           xFract="0.45013921"
                           y3="3.32544"
                           yFract="0.75171527"
                           z3="1.97569"
                           zFract="0.11732423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.82064"
                           xFract="0.60182411"
                           y3="2.17126"
                           yFract="0.49081338"
                           z3="12.74868"
                           zFract="0.75706671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17288"
                           xFract="0.95209493"
                           y3="2.92817"
                           yFract="0.66191306"
                           z3="14.71902"
                           zFract="0.87407324"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.08081"
                           xFract="0.46723604"
                           y3="2.2619"
                           yFract="0.51130237"
                           z3="8.47451"
                           zFract="0.5032497"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17238"
                           xFract="0.62619947"
                           y3="3.50974"
                           yFract="0.79337643"
                           z3="10.42322"
                           zFract="0.61897176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s2s15;s8s15s21s23;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02912"
                           xFract="0.86114407"
                           y3="4.10452"
                           yFract="0.92782654"
                           z3="4.13781"
                           zFract="0.24571941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32181"
                           xFract="0.33850873"
                           y3="0.70555"
                           yFract="0.15948976"
                           z3="6.3914"
                           zFract="0.37954644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59844"
                           xFract="0.21055969"
                           y3="0.82642"
                           yFract="0.18681224"
                           z3="0.06969"
                           zFract="0.00413847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15397"
                           xFract="0.94513077"
                           y3="1.16726"
                           yFract="0.26385985"
                           z3="1.97184"
                           zFract="0.11709561"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.41573"
                           xFract="0.09669342"
                           y3="0.13544"
                           yFract="0.03061628"
                           z3="12.69149"
                           zFract="0.75367054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86905"
                           xFract="0.42752226"
                           y3="0.54526"
                           yFract="0.12325635"
                           z3="14.68073"
                           zFract="0.87179943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53497"
                           xFract="0.98423587"
                           y3="4.31743"
                           yFract="0.97595492"
                           z3="8.50618"
                           zFract="0.50513039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13011"
                           xFract="0.1175804"
                           y3="1.26566"
                           yFract="0.28610221"
                           z3="10.56361"
                           zFract="0.62730866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31832"
                           xFract="0.8713395"
                           y3="1.96177"
                           yFract="0.44345853"
                           z3="4.12449"
                           zFract="0.24492842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16941"
                           xFract="0.35877402"
                           y3="2.88086"
                           yFract="0.65121798"
                           z3="6.39391"
                           zFract="0.3796955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79679"
                           xFract="0.186182"
                           y3="3.02734"
                           yFract="0.68432955"
                           z3="16.70984"
                           zFract="0.99229595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90197"
                           xFract="0.95154237"
                           y3="3.39251"
                           yFract="0.76687699"
                           z3="1.99832"
                           zFract="0.11866809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75571"
                           xFract="0.10333827"
                           y3="2.22322"
                           yFract="0.50255836"
                           z3="12.6875"
                           zFract="0.7534336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7413"
                           xFract="0.4634274"
                           y3="2.81625"
                           yFract="0.63661303"
                           z3="14.72079"
                           zFract="0.87417835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67402"
                           xFract="0.96196858"
                           y3="2.14753"
                           yFract="0.48544963"
                           z3="8.47241"
                           zFract="0.50312499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30743"
                           xFract="0.14288858"
                           y3="3.52875"
                           yFract="0.79767309"
                           z3="10.50527"
                           zFract="0.62384421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5533"
                           xFract="0.37687752"
                           y3="4.2928"
                           yFract="0.97038664"
                           z3="4.23831"
                           zFract="0.2516875"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92234"
                           xFract="0.85087415"
                           y3="0.73451"
                           yFract="0.16603673"
                           z3="6.39632"
                           zFract="0.37983861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06417"
                           xFract="0.689724"
                           y3="0.79511"
                           yFract="0.17973517"
                           z3="16.67236"
                           zFract="0.99007024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.59727"
                           xFract="0.45636223"
                           y3="1.27116"
                           yFract="0.28734587"
                           z3="2.15238"
                           zFract="0.12781678"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00239"
                           xFract="0.59440361"
                           y3="0.05876"
                           yFract="0.01328335"
                           z3="12.62899"
                           zFract="0.74995904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35943"
                           xFract="0.91399533"
                           y3="0.53592"
                           yFract="0.12114559"
                           z3="14.67811"
                           zFract="0.87164384"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23814"
                           xFract="0.45330192"
                           y3="4.4231"
                           yFract="0.999841"
                           z3="8.56112"
                           zFract="0.50839294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50295"
                           xFract="0.64417382"
                           y3="1.36416"
                           yFract="0.3083687"
                           z3="10.54979"
                           zFract="0.62648798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66216"
                           xFract="0.3584379"
                           y3="2.02442"
                           yFract="0.45761997"
                           z3="4.42258"
                           zFract="0.26263018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62332"
                           xFract="0.84777233"
                           y3="2.95703"
                           yFract="0.66843674"
                           z3="6.24012"
                           zFract="0.37056284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74578"
                           xFract="0.68946027"
                           y3="3.07629"
                           yFract="0.69539525"
                           z3="16.77602"
                           zFract="0.99622598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37563"
                           xFract="0.44936848"
                           y3="3.32522"
                           yFract="0.75166554"
                           z3="1.97562"
                           zFract="0.11732008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.83688"
                           xFract="0.60539327"
                           y3="2.17471"
                           yFract="0.49159326"
                           z3="12.75419"
                           zFract="0.75739391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18509"
                           xFract="0.95305997"
                           y3="2.91556"
                           yFract="0.65906258"
                           z3="14.71623"
                           zFract="0.87390756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.08581"
                           xFract="0.46924791"
                           y3="2.27104"
                           yFract="0.51336847"
                           z3="8.46766"
                           zFract="0.50284292"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17182"
                           xFract="0.62671261"
                           y3="3.51525"
                           yFract="0.79462196"
                           z3="10.41765"
                           zFract="0.61864099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02475"
                           xFract="0.86005688"
                           y3="4.10247"
                           yFract="0.92736314"
                           z3="4.1349"
                           zFract="0.24554661"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3073"
                           xFract="0.33719854"
                           y3="0.71909"
                           yFract="0.16255047"
                           z3="6.39568"
                           zFract="0.37980061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59782"
                           xFract="0.21132896"
                           y3="0.8343"
                           yFract="0.18859351"
                           z3="0.07218"
                           zFract="0.00428633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13921"
                           xFract="0.94185699"
                           y3="1.16386"
                           yFract="0.26309128"
                           z3="1.95792"
                           zFract="0.11626898"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.42499"
                           xFract="0.09868139"
                           y3="0.13699"
                           yFract="0.03096666"
                           z3="12.69163"
                           zFract="0.75367885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88482"
                           xFract="0.43118025"
                           y3="0.55031"
                           yFract="0.1243979"
                           z3="14.68245"
                           zFract="0.87190157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54009"
                           xFract="0.98616838"
                           y3="4.32566"
                           yFract="0.97781532"
                           z3="8.50707"
                           zFract="0.50518324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11977"
                           xFract="0.11825848"
                           y3="1.25375"
                           yFract="0.28340996"
                           z3="10.56615"
                           zFract="0.6274595"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31662"
                           xFract="0.86936105"
                           y3="1.94721"
                           yFract="0.44016724"
                           z3="4.12955"
                           zFract="0.2452289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15176"
                           xFract="0.35483955"
                           y3="2.87662"
                           yFract="0.65025953"
                           z3="6.38575"
                           zFract="0.37921092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79444"
                           xFract="0.18737445"
                           y3="3.03382"
                           yFract="0.68579435"
                           z3="16.70717"
                           zFract="0.9921374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90161"
                           xFract="0.9512741"
                           y3="3.39076"
                           yFract="0.7664814"
                           z3="1.98587"
                           zFract="0.11792876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75896"
                           xFract="0.10393061"
                           y3="2.23409"
                           yFract="0.50501552"
                           z3="12.70175"
                           zFract="0.75427982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7452"
                           xFract="0.46276677"
                           y3="2.80365"
                           yFract="0.6337648"
                           z3="14.70694"
                           zFract="0.87335588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66484"
                           xFract="0.96029691"
                           y3="2.14864"
                           yFract="0.48570054"
                           z3="8.46969"
                           zFract="0.50296347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31443"
                           xFract="0.14165951"
                           y3="3.5300"
                           yFract="0.79795565"
                           z3="10.51916"
                           zFract="0.62466905"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54363"
                           xFract="0.37812406"
                           y3="4.28708"
                           yFract="0.96909363"
                           z3="4.24313"
                           zFract="0.25197373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91931"
                           xFract="0.8500685"
                           y3="0.73263"
                           yFract="0.16561176"
                           z3="6.3844"
                           zFract="0.37913076"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05182"
                           xFract="0.68900846"
                           y3="0.81017"
                           yFract="0.18313947"
                           z3="16.68292"
                           zFract="0.99069733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.58761"
                           xFract="0.4540213"
                           y3="1.26718"
                           yFract="0.28644619"
                           z3="2.14967"
                           zFract="0.12765585"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00089"
                           xFract="0.59391104"
                           y3="0.0570"
                           yFract="0.0128855"
                           z3="12.64499"
                           zFract="0.75090919"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36978"
                           xFract="0.91601924"
                           y3="0.5359"
                           yFract="0.12114107"
                           z3="14.67307"
                           zFract="0.87134455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23584"
                           xFract="0.45300057"
                           y3="4.41645"
                           yFract="0.99833777"
                           z3="8.55738"
                           zFract="0.50817085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50504"
                           xFract="0.64386639"
                           y3="1.35782"
                           yFract="0.30693555"
                           z3="10.54701"
                           zFract="0.62632289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66605"
                           xFract="0.35885018"
                           y3="2.02133"
                           yFract="0.45692147"
                           z3="4.42574"
                           zFract="0.26281783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62441"
                           xFract="0.84835305"
                           y3="2.96028"
                           yFract="0.6691714"
                           z3="6.23708"
                           zFract="0.37038232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74061"
                           xFract="0.68851824"
                           y3="3.07691"
                           yFract="0.6955354"
                           z3="16.79132"
                           zFract="0.99713455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37141"
                           xFract="0.44862373"
                           y3="3.32594"
                           yFract="0.75182829"
                           z3="1.97652"
                           zFract="0.11737352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.85282"
                           xFract="0.60900768"
                           y3="2.17908"
                           yFract="0.4925811"
                           z3="12.75854"
                           zFract="0.75765223"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19698"
                           xFract="0.95385612"
                           y3="2.90201"
                           yFract="0.6559996"
                           z3="14.71283"
                           zFract="0.87370565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.09135"
                           xFract="0.47121517"
                           y3="2.27885"
                           yFract="0.51513392"
                           z3="8.46059"
                           zFract="0.50242307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17163"
                           xFract="0.62731966"
                           y3="3.52095"
                           yFract="0.79591045"
                           z3="10.41371"
                           zFract="0.61840701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02007"
                           xFract="0.85899716"
                           y3="4.1012"
                           yFract="0.92707605"
                           z3="4.13194"
                           zFract="0.24537083"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29338"
                           xFract="0.33596203"
                           y3="0.73226"
                           yFract="0.16552754"
                           z3="6.40045"
                           zFract="0.38008387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59629"
                           xFract="0.21189634"
                           y3="0.84197"
                           yFract="0.19032732"
                           z3="0.07352"
                           zFract="0.00436591"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12486"
                           xFract="0.93866122"
                           y3="1.16044"
                           yFract="0.26231819"
                           z3="1.94465"
                           zFract="0.11548096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.43489"
                           xFract="0.10064885"
                           y3="0.13725"
                           yFract="0.03102544"
                           z3="12.69088"
                           zFract="0.75363432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89979"
                           xFract="0.4347144"
                           y3="0.55565"
                           yFract="0.12560501"
                           z3="14.68437"
                           zFract="0.87201558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54389"
                           xFract="0.98790239"
                           y3="4.33442"
                           yFract="0.97979551"
                           z3="8.50712"
                           zFract="0.50518621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1090"
                           xFract="0.1190829"
                           y3="1.24239"
                           yFract="0.28084204"
                           z3="10.56833"
                           zFract="0.62758896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31484"
                           xFract="0.86739633"
                           y3="1.93291"
                           yFract="0.43693473"
                           z3="4.13451"
                           zFract="0.24552345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13255"
                           xFract="0.35081556"
                           y3="2.87429"
                           yFract="0.64973283"
                           z3="6.37896"
                           zFract="0.37880771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79172"
                           xFract="0.1886122"
                           y3="3.04006"
                           yFract="0.68720491"
                           z3="16.70538"
                           zFract="0.9920311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9022"
                           xFract="0.95122232"
                           y3="3.38928"
                           yFract="0.76614685"
                           z3="1.97399"
                           zFract="0.11722328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76222"
                           xFract="0.10458995"
                           y3="2.24557"
                           yFract="0.50761057"
                           z3="12.71557"
                           zFract="0.7551005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7472"
                           xFract="0.46169349"
                           y3="2.79069"
                           yFract="0.6308352"
                           z3="14.69313"
                           zFract="0.87253579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65607"
                           xFract="0.95865465"
                           y3="2.1493"
                           yFract="0.48584973"
                           z3="8.46651"
                           zFract="0.50277463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32163"
                           xFract="0.14037772"
                           y3="3.53113"
                           yFract="0.79821108"
                           z3="10.53405"
                           zFract="0.62555328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53399"
                           xFract="0.37928222"
                           y3="4.28063"
                           yFract="0.96763561"
                           z3="4.24755"
                           zFract="0.25223621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91575"
                           xFract="0.84915005"
                           y3="0.73067"
                           yFract="0.1651687"
                           z3="6.37235"
                           zFract="0.37841518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03971"
                           xFract="0.68837608"
                           y3="0.82555"
                           yFract="0.18661612"
                           z3="16.6944"
                           zFract="0.99137906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.57887"
                           xFract="0.45178814"
                           y3="1.26256"
                           yFract="0.28540184"
                           z3="2.14768"
                           zFract="0.12753768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99983"
                           xFract="0.59339836"
                           y3="0.0543"
                           yFract="0.01227517"
                           z3="12.66007"
                           zFract="0.7518047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38052"
                           xFract="0.91824608"
                           y3="0.5370"
                           yFract="0.12138973"
                           z3="14.66895"
                           zFract="0.87109988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23211"
                           xFract="0.45299045"
                           y3="4.4099"
                           yFract="0.99685714"
                           z3="8.55246"
                           zFract="0.50787868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50675"
                           xFract="0.64349926"
                           y3="1.35161"
                           yFract="0.30553178"
                           z3="10.54443"
                           zFract="0.62616968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67046"
                           xFract="0.35927158"
                           y3="2.01742"
                           yFract="0.45603762"
                           z3="4.42637"
                           zFract="0.26285524"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62571"
                           xFract="0.84894549"
                           y3="2.96327"
                           yFract="0.66984729"
                           z3="6.23473"
                           zFract="0.37024276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73605"
                           xFract="0.68768094"
                           y3="3.0774"
                           yFract="0.69564616"
                           z3="16.8066"
                           zFract="0.99804194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.36679"
                           xFract="0.447899"
                           y3="3.32753"
                           yFract="0.75218771"
                           z3="1.97844"
                           zFract="0.11748754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.86835"
                           xFract="0.61264129"
                           y3="2.18433"
                           yFract="0.49376786"
                           z3="12.76158"
                           zFract="0.75783276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2084"
                           xFract="0.95448002"
                           y3="2.88775"
                           yFract="0.65277614"
                           z3="14.70902"
                           zFract="0.8734794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.09736"
                           xFract="0.47312412"
                           y3="2.28533"
                           yFract="0.51659873"
                           z3="8.45333"
                           zFract="0.50199195"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17175"
                           xFract="0.62799869"
                           y3="3.52675"
                           yFract="0.79722154"
                           z3="10.41143"
                           zFract="0.61827162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23s24;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01521"
                           xFract="0.85798245"
                           y3="4.10064"
                           yFract="0.92694947"
                           z3="4.12889"
                           zFract="0.24518971"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28018"
                           xFract="0.33480997"
                           y3="0.74493"
                           yFract="0.16839159"
                           z3="6.40565"
                           zFract="0.38039266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5938"
                           xFract="0.21224414"
                           y3="0.84936"
                           yFract="0.19199782"
                           z3="0.07361"
                           zFract="0.00437125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11103"
                           xFract="0.93557064"
                           y3="1.15705"
                           yFract="0.26155188"
                           z3="1.93224"
                           zFract="0.114744"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.44533"
                           xFract="0.10258978"
                           y3="0.13634"
                           yFract="0.03081973"
                           z3="12.68932"
                           zFract="0.75354168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91383"
                           xFract="0.43808457"
                           y3="0.56115"
                           yFract="0.12684829"
                           z3="14.68658"
                           zFract="0.87214682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54638"
                           xFract="0.98943419"
                           y3="4.34366"
                           yFract="0.98188421"
                           z3="8.50635"
                           zFract="0.50514048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09794"
                           xFract="0.12005225"
                           y3="1.23181"
                           yFract="0.27845043"
                           z3="10.57019"
                           zFract="0.62769941"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3130"
                           xFract="0.86546281"
                           y3="1.91899"
                           yFract="0.43378812"
                           z3="4.13929"
                           zFract="0.2458073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1119"
                           xFract="0.34672781"
                           y3="2.87389"
                           yFract="0.6496424"
                           z3="6.3736"
                           zFract="0.37848941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78865"
                           xFract="0.18989474"
                           y3="3.04609"
                           yFract="0.68856799"
                           z3="16.70444"
                           zFract="0.99197528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90373"
                           xFract="0.95138508"
                           y3="3.38807"
                           yFract="0.76587333"
                           z3="1.96287"
                           zFract="0.11656293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76529"
                           xFract="0.10532943"
                           y3="2.25743"
                           yFract="0.51029152"
                           z3="12.72868"
                           zFract="0.75587903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74745"
                           xFract="0.46025841"
                           y3="2.77756"
                           yFract="0.62786716"
                           z3="14.67969"
                           zFract="0.87173767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6478"
                           xFract="0.95706167"
                           y3="2.14953"
                           yFract="0.48590172"
                           z3="8.46293"
                           zFract="0.50256203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32892"
                           xFract="0.13905119"
                           y3="3.53202"
                           yFract="0.79841227"
                           z3="10.5497"
                           zFract="0.62648263"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52454"
                           xFract="0.38032407"
                           y3="4.27348"
                           yFract="0.96601936"
                           z3="4.25161"
                           zFract="0.25247731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91159"
                           xFract="0.8481017"
                           y3="0.7286"
                           yFract="0.16470078"
                           z3="6.36027"
                           zFract="0.37769782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02796"
                           xFract="0.68783677"
                           y3="0.84113"
                           yFract="0.19013797"
                           z3="16.7066"
                           zFract="0.99210355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.57107"
                           xFract="0.44967231"
                           y3="1.25735"
                           yFract="0.28422411"
                           z3="2.14649"
                           zFract="0.12746701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99933"
                           xFract="0.59289359"
                           y3="0.0507"
                           yFract="0.01146139"
                           z3="12.67402"
                           zFract="0.7526331"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39156"
                           xFract="0.92064128"
                           y3="0.53907"
                           yFract="0.12185766"
                           z3="14.66591"
                           zFract="0.87091936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22705"
                           xFract="0.45325201"
                           y3="4.40345"
                           yFract="0.99539912"
                           z3="8.54643"
                           zFract="0.50752059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5081"
                           xFract="0.64307974"
                           y3="1.34556"
                           yFract="0.30416418"
                           z3="10.54209"
                           zFract="0.62603072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6754"
                           xFract="0.35970631"
                           y3="2.01271"
                           yFract="0.45497292"
                           z3="4.42447"
                           zFract="0.26274241"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62713"
                           xFract="0.84953316"
                           y3="2.96601"
                           yFract="0.67046667"
                           z3="6.23307"
                           zFract="0.37014419"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73201"
                           xFract="0.68694091"
                           y3="3.07785"
                           yFract="0.69574789"
                           z3="16.82148"
                           zFract="0.99892557"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.36175"
                           xFract="0.44718587"
                           y3="3.32995"
                           yFract="0.75273475"
                           z3="1.98139"
                           zFract="0.11766272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.88338"
                           xFract="0.61626856"
                           y3="2.19039"
                           yFract="0.49513773"
                           z3="12.76315"
                           zFract="0.75792599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21924"
                           xFract="0.95493386"
                           y3="2.87299"
                           yFract="0.64943964"
                           z3="14.7050"
                           zFract="0.87324067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10376"
                           xFract="0.4749591"
                           y3="2.29048"
                           yFract="0.51776288"
                           z3="8.44592"
                           zFract="0.50155191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17215"
                           xFract="0.62873255"
                           y3="3.53255"
                           yFract="0.79853262"
                           z3="10.41081"
                           zFract="0.6182348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01028"
                           xFract="0.85702637"
                           y3="4.10072"
                           yFract="0.92696755"
                           z3="4.12568"
                           zFract="0.24499909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26782"
                           xFract="0.3337534"
                           y3="0.75699"
                           yFract="0.17111775"
                           z3="6.41123"
                           zFract="0.38072403"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59029"
                           xFract="0.21235722"
                           y3="0.85644"
                           yFract="0.19359826"
                           z3="0.07242"
                           zFract="0.00430058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09784"
                           xFract="0.93261213"
                           y3="1.15372"
                           yFract="0.26079913"
                           z3="1.92085"
                           zFract="0.11406762"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.45622"
                           xFract="0.10450352"
                           y3="0.13441"
                           yFract="0.03038346"
                           z3="12.68705"
                           zFract="0.75340687"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92683"
                           xFract="0.44125681"
                           y3="0.5667"
                           yFract="0.12810287"
                           z3="14.68913"
                           zFract="0.87229825"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54756"
                           xFract="0.99075702"
                           y3="4.35332"
                           yFract="0.98406786"
                           z3="8.50477"
                           zFract="0.50504666"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0867"
                           xFract="0.12116874"
                           y3="1.22222"
                           yFract="0.27628262"
                           z3="10.57178"
                           zFract="0.62779383"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31113"
                           xFract="0.86358446"
                           y3="1.90561"
                           yFract="0.43076357"
                           z3="4.14381"
                           zFract="0.24607572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08995"
                           xFract="0.3426037"
                           y3="2.87542"
                           yFract="0.64998825"
                           z3="6.36965"
                           zFract="0.37825484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78524"
                           xFract="0.19122124"
                           y3="3.05192"
                           yFract="0.68988586"
                           z3="16.70428"
                           zFract="0.99196578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90617"
                           xFract="0.95175876"
                           y3="3.38715"
                           yFract="0.76566536"
                           z3="1.95272"
                           zFract="0.11596019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76798"
                           xFract="0.10615912"
                           y3="2.26943"
                           yFract="0.51300412"
                           z3="12.74082"
                           zFract="0.75659995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74607"
                           xFract="0.45850424"
                           y3="2.76443"
                           yFract="0.62489913"
                           z3="14.66693"
                           zFract="0.87097993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64012"
                           xFract="0.95553786"
                           y3="2.14935"
                           yFract="0.48586103"
                           z3="8.45903"
                           zFract="0.50233044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33618"
                           xFract="0.13769549"
                           y3="3.5326"
                           yFract="0.79854337"
                           z3="10.56589"
                           zFract="0.62744406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51542"
                           xFract="0.38122446"
                           y3="4.26565"
                           yFract="0.96424939"
                           z3="4.25533"
                           zFract="0.25269821"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90679"
                           xFract="0.84690999"
                           y3="0.72637"
                           yFract="0.16419669"
                           z3="6.34825"
                           zFract="0.37698403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01666"
                           xFract="0.6873946"
                           y3="0.85679"
                           yFract="0.19367791"
                           z3="16.71926"
                           zFract="0.99285535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.56421"
                           xFract="0.44767947"
                           y3="1.2516"
                           yFract="0.28292433"
                           z3="2.14616"
                           zFract="0.12744741"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99949"
                           xFract="0.59242195"
                           y3="0.04625"
                           yFract="0.01045547"
                           z3="12.68668"
                           zFract="0.7533849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40285"
                           xFract="0.92317811"
                           y3="0.54196"
                           yFract="0.12251094"
                           z3="14.66406"
                           zFract="0.8708095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22076"
                           xFract="0.45377018"
                           y3="4.39714"
                           yFract="0.99397275"
                           z3="8.53938"
                           zFract="0.50710193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5091"
                           xFract="0.64261431"
                           y3="1.33971"
                           yFract="0.30284179"
                           z3="10.54001"
                           zFract="0.6259072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68082"
                           xFract="0.36014797"
                           y3="2.00723"
                           yFract="0.45373417"
                           z3="4.4201"
                           zFract="0.2624829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62858"
                           xFract="0.85010184"
                           y3="2.96853"
                           yFract="0.67103631"
                           z3="6.2321"
                           zFract="0.37008658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72841"
                           xFract="0.68628815"
                           y3="3.07831"
                           yFract="0.69585187"
                           z3="16.83559"
                           zFract="0.99976348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.35631"
                           xFract="0.44647694"
                           y3="3.3331"
                           yFract="0.7534468"
                           z3="1.98542"
                           zFract="0.11790204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.89781"
                           xFract="0.61986315"
                           y3="2.1972"
                           yFract="0.49667713"
                           z3="12.76313"
                           zFract="0.7579248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22938"
                           xFract="0.95521902"
                           y3="2.85795"
                           yFract="0.64603986"
                           z3="14.70101"
                           zFract="0.87300373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11049"
                           xFract="0.47671287"
                           y3="2.29434"
                           yFract="0.51863544"
                           z3="8.43841"
                           zFract="0.50110594"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17278"
                           xFract="0.62949899"
                           y3="3.53824"
                           yFract="0.79981885"
                           z3="10.4118"
                           zFract="0.61829359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s11s14s19;s12s17s20;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00543"
                           xFract="0.85615037"
                           y3="4.10137"
                           yFract="0.92711448"
                           z3="4.12226"
                           zFract="0.24479599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25637"
                           xFract="0.33279925"
                           y3="0.76838"
                           yFract="0.17369245"
                           z3="6.41711"
                           zFract="0.3810732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58575"
                           xFract="0.21222685"
                           y3="0.86315"
                           yFract="0.19511505"
                           z3="0.06991"
                           zFract="0.00415153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08543"
                           xFract="0.92981762"
                           y3="1.15049"
                           yFract="0.26006898"
                           z3="1.91069"
                           zFract="0.11346428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46746"
                           xFract="0.10638744"
                           y3="0.13161"
                           yFract="0.02975052"
                           z3="12.68421"
                           zFract="0.75323822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9387"
                           xFract="0.44419991"
                           y3="0.57218"
                           yFract="0.12934163"
                           z3="14.69207"
                           zFract="0.87247284"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5475"
                           xFract="0.99187552"
                           y3="4.36332"
                           yFract="0.98632835"
                           z3="8.5024"
                           zFract="0.50490592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.07541"
                           xFract="0.12242612"
                           y3="1.21379"
                           yFract="0.27437702"
                           z3="10.57315"
                           zFract="0.62787519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30925"
                           xFract="0.86177987"
                           y3="1.8929"
                           yFract="0.42789047"
                           z3="4.14799"
                           zFract="0.24632394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06687"
                           xFract="0.33846973"
                           y3="2.87882"
                           yFract="0.65075682"
                           z3="6.36705"
                           zFract="0.37810044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78152"
                           xFract="0.1925926"
                           y3="3.05761"
                           yFract="0.69117208"
                           z3="16.70485"
                           zFract="0.99199962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90951"
                           xFract="0.95234141"
                           y3="3.38652"
                           yFract="0.76552295"
                           z3="1.94373"
                           zFract="0.11542632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77013"
                           xFract="0.10708323"
                           y3="2.28133"
                           yFract="0.51569411"
                           z3="12.7517"
                           zFract="0.75724605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74324"
                           xFract="0.45648429"
                           y3="2.75146"
                           yFract="0.62196726"
                           z3="14.65511"
                           zFract="0.87027801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63309"
                           xFract="0.9541006"
                           y3="2.14881"
                           yFract="0.48573896"
                           z3="8.45487"
                           zFract="0.5020834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34328"
                           xFract="0.13632365"
                           y3="3.53276"
                           yFract="0.79857954"
                           z3="10.58238"
                           zFract="0.6284233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.50678"
                           xFract="0.38195854"
                           y3="4.25718"
                           yFract="0.96233475"
                           z3="4.25875"
                           zFract="0.25290131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90133"
                           xFract="0.84557098"
                           y3="0.72398"
                           yFract="0.16365642"
                           z3="6.33637"
                           zFract="0.37627855"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00587"
                           xFract="0.68705002"
                           y3="0.87243"
                           yFract="0.19721333"
                           z3="16.73216"
                           zFract="0.9936214"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.55826"
                           xFract="0.44581166"
                           y3="1.24538"
                           yFract="0.28151829"
                           z3="2.14672"
                           zFract="0.12748067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0004"
                           xFract="0.59200898"
                           y3="0.04102"
                           yFract="0.00927323"
                           z3="12.69792"
                           zFract="0.75405238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41434"
                           xFract="0.92582643"
                           y3="0.54549"
                           yFract="0.1233089"
                           z3="14.66349"
                           zFract="0.87077565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.21338"
                           xFract="0.45451417"
                           y3="4.39094"
                           yFract="0.99257124"
                           z3="8.53143"
                           zFract="0.50662983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50979"
                           xFract="0.64211193"
                           y3="1.33407"
                           yFract="0.30156687"
                           z3="10.53818"
                           zFract="0.62579853"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68667"
                           xFract="0.36059131"
                           y3="2.00102"
                           yFract="0.4523304"
                           z3="4.4134"
                           zFract="0.26208503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62994"
                           xFract="0.85062804"
                           y3="2.97083"
                           yFract="0.67155623"
                           z3="6.23177"
                           zFract="0.37006699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72515"
                           xFract="0.68570986"
                           y3="3.07884"
                           yFract="0.69597167"
                           z3="0.00905"
                           zFract="0.00053742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.35052"
                           xFract="0.44577522"
                           y3="3.33692"
                           yFract="0.75431031"
                           z3="1.99051"
                           zFract="0.1182043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.91156"
                           xFract="0.62340034"
                           y3="2.20468"
                           yFract="0.49836799"
                           z3="12.76144"
                           zFract="0.75782445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23867"
                           xFract="0.95533099"
                           y3="2.84285"
                           yFract="0.64262651"
                           z3="14.69729"
                           zFract="0.87278282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11748"
                           xFract="0.47837852"
                           y3="2.29697"
                           yFract="0.51922995"
                           z3="8.43086"
                           zFract="0.50065759"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17359"
                           xFract="0.63027581"
                           y3="3.54371"
                           yFract="0.80105534"
                           z3="10.41435"
                           zFract="0.61844502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s3s12;s12s17s20s27;s5s6s13s14s21s24;s6s14s22s29;s2s7s8s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00075"
                           xFract="0.85536078"
                           y3="4.10249"
                           yFract="0.92736765"
                           z3="4.11862"
                           zFract="0.24457984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2459"
                           xFract="0.33195444"
                           y3="0.77904"
                           yFract="0.17610214"
                           z3="6.42319"
                           zFract="0.38143426"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58015"
                           xFract="0.21184375"
                           y3="0.86946"
                           yFract="0.19654142"
                           z3="0.0661"
                           zFract="0.00392528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07393"
                           xFract="0.92721594"
                           y3="1.14739"
                           yFract="0.25936823"
                           z3="1.90192"
                           zFract="0.11294348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47895"
                           xFract="0.10824232"
                           y3="0.12812"
                           yFract="0.02896161"
                           z3="12.68093"
                           zFract="0.75304345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94936"
                           xFract="0.44688806"
                           y3="0.5775"
                           yFract="0.13054421"
                           z3="14.69545"
                           zFract="0.87267356"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54626"
                           xFract="0.9927958"
                           y3="4.37361"
                           yFract="0.98865441"
                           z3="8.49928"
                           zFract="0.50472064"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06417"
                           xFract="0.12382404"
                           y3="1.20669"
                           yFract="0.27277207"
                           z3="10.57432"
                           zFract="0.62794467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30739"
                           xFract="0.86006849"
                           y3="1.88098"
                           yFract="0.42519596"
                           z3="4.15177"
                           zFract="0.24654841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04285"
                           xFract="0.33434954"
                           y3="2.88397"
                           yFract="0.65192097"
                           z3="6.36566"
                           zFract="0.3780179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77752"
                           xFract="0.19400521"
                           y3="3.06318"
                           yFract="0.69243118"
                           z3="16.70608"
                           zFract="0.99207267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91372"
                           xFract="0.95312715"
                           y3="3.38618"
                           yFract="0.76544609"
                           z3="1.93605"
                           zFract="0.11497026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77156"
                           xFract="0.10811211"
                           y3="2.29291"
                           yFract="0.51831177"
                           z3="12.76107"
                           zFract="0.75780247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73911"
                           xFract="0.45424601"
                           y3="2.73881"
                           yFract="0.61910773"
                           z3="14.64446"
                           zFract="0.86964557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62679"
                           xFract="0.95277008"
                           y3="2.14795"
                           yFract="0.48554456"
                           z3="8.45053"
                           zFract="0.50182567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35011"
                           xFract="0.13494701"
                           y3="3.53241"
                           yFract="0.79850042"
                           z3="10.59892"
                           zFract="0.62940551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49875"
                           xFract="0.38250314"
                           y3="4.24809"
                           yFract="0.96027996"
                           z3="4.26191"
                           zFract="0.25308896"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89518"
                           xFract="0.84407542"
                           y3="0.7214"
                           yFract="0.16307321"
                           z3="6.32471"
                           zFract="0.37558613"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99562"
                           xFract="0.68679871"
                           y3="0.88796"
                           yFract="0.20072388"
                           z3="16.74506"
                           zFract="0.99438745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.55319"
                           xFract="0.44406864"
                           y3="1.23874"
                           yFract="0.28001732"
                           z3="2.14816"
                           zFract="0.12756618"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00215"
                           xFract="0.59168133"
                           y3="0.03509"
                           yFract="0.00793275"
                           z3="12.70763"
                           zFract="0.754629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42597"
                           xFract="0.92855753"
                           y3="0.54951"
                           yFract="0.12421762"
                           z3="14.66423"
                           zFract="0.87081959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20504"
                           xFract="0.45546192"
                           y3="4.38488"
                           yFract="0.99120138"
                           z3="8.52267"
                           zFract="0.50610963"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5102"
                           xFract="0.64158185"
                           y3="1.32867"
                           yFract="0.3003462"
                           z3="10.53662"
                           zFract="0.62570589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69291"
                           xFract="0.36103866"
                           y3="1.99417"
                           yFract="0.45078196"
                           z3="4.40456"
                           zFract="0.26156008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63111"
                           xFract="0.8510967"
                           y3="2.97295"
                           yFract="0.67203546"
                           z3="6.23205"
                           zFract="0.37008361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72214"
                           xFract="0.68519407"
                           y3="3.07949"
                           yFract="0.69611861"
                           z3="0.02076"
                           zFract="0.00123281"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.34442"
                           xFract="0.4450761"
                           y3="3.3413"
                           yFract="0.75530041"
                           z3="1.99667"
                           zFract="0.11857011"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.92453"
                           xFract="0.62684926"
                           y3="2.21273"
                           yFract="0.50018769"
                           z3="12.75802"
                           zFract="0.75762135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24701"
                           xFract="0.95527168"
                           y3="2.82788"
                           yFract="0.63924254"
                           z3="14.6941"
                           zFract="0.87259339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.12468"
                           xFract="0.47995079"
                           y3="2.29841"
                           yFract="0.51955546"
                           z3="8.42334"
                           zFract="0.50021102"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17456"
                           xFract="0.63104891"
                           y3="3.54887"
                           yFract="0.80222176"
                           z3="10.41836"
                           zFract="0.61868315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s7s8s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99636"
                           xFract="0.85467204"
                           y3="4.1040"
                           yFract="0.92770899"
                           z3="4.1147"
                           zFract="0.24434705"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23643"
                           xFract="0.33122062"
                           y3="0.78895"
                           yFract="0.17834229"
                           z3="6.42939"
                           zFract="0.38180244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57352"
                           xFract="0.21121155"
                           y3="0.87535"
                           yFract="0.19787285"
                           z3="0.06102"
                           zFract="0.00362361"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0635"
                           xFract="0.92484069"
                           y3="1.14444"
                           yFract="0.25870138"
                           z3="1.89471"
                           zFract="0.11251532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.49058"
                           xFract="0.11006584"
                           y3="0.12411"
                           yFract="0.02805515"
                           z3="12.67739"
                           zFract="0.75283323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95879"
                           xFract="0.4493049"
                           y3="0.58255"
                           yFract="0.13168577"
                           z3="14.69928"
                           zFract="0.872901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54393"
                           xFract="0.99352304"
                           y3="4.38408"
                           yFract="0.99102115"
                           z3="8.49546"
                           zFract="0.50449379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.05308"
                           xFract="0.12535761"
                           y3="1.20105"
                           yFract="0.27149715"
                           z3="10.57531"
                           zFract="0.62800346"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30555"
                           xFract="0.85846274"
                           y3="1.86996"
                           yFract="0.42270489"
                           z3="4.15509"
                           zFract="0.24674557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0181"
                           xFract="0.33026728"
                           y3="2.89072"
                           yFract="0.6534468"
                           z3="6.36533"
                           zFract="0.3779983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77328"
                           xFract="0.19545689"
                           y3="3.06868"
                           yFract="0.69367446"
                           z3="16.70788"
                           zFract="0.99217956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91874"
                           xFract="0.95410424"
                           y3="3.38613"
                           yFract="0.76543479"
                           z3="1.92982"
                           zFract="0.11460029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77213"
                           xFract="0.1092472"
                           y3="2.30394"
                           yFract="0.5208051"
                           z3="12.76868"
                           zFract="0.75825439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73387"
                           xFract="0.4518413"
                           y3="2.72661"
                           yFract="0.61634992"
                           z3="14.63517"
                           zFract="0.86909389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62126"
                           xFract="0.95155865"
                           y3="2.14681"
                           yFract="0.48528686"
                           z3="8.44607"
                           zFract="0.50156082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35655"
                           xFract="0.13357891"
                           y3="3.53146"
                           yFract="0.79828567"
                           z3="10.61526"
                           zFract="0.63037584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49145"
                           xFract="0.38283927"
                           y3="4.23842"
                           yFract="0.95809406"
                           z3="4.26485"
                           zFract="0.25326355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88833"
                           xFract="0.84241796"
                           y3="0.7186"
                           yFract="0.16244027"
                           z3="6.31335"
                           zFract="0.37491153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98591"
                           xFract="0.68662937"
                           y3="0.90328"
                           yFract="0.20418696"
                           z3="16.75773"
                           zFract="0.99513985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54894"
                           xFract="0.44244773"
                           y3="1.23176"
                           yFract="0.27843949"
                           z3="2.15046"
                           zFract="0.12770276"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0048"
                           xFract="0.59146318"
                           y3="0.02857"
                           yFract="0.00645891"
                           z3="12.71575"
                           zFract="0.75511119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43769"
                           xFract="0.93134016"
                           y3="0.55383"
                           yFract="0.12519416"
                           z3="14.66625"
                           zFract="0.87093955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19586"
                           xFract="0.45658993"
                           y3="4.37896"
                           yFract="0.98986317"
                           z3="8.51324"
                           zFract="0.50554964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51036"
                           xFract="0.6410311"
                           y3="1.32352"
                           yFract="0.29918204"
                           z3="10.53529"
                           zFract="0.62562691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69944"
                           xFract="0.36148175"
                           y3="1.98678"
                           yFract="0.44911146"
                           z3="4.39383"
                           zFract="0.26092289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63196"
                           xFract="0.85148237"
                           y3="2.97489"
                           yFract="0.67247399"
                           z3="6.23289"
                           zFract="0.3701335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71929"
                           xFract="0.68473221"
                           y3="3.08034"
                           yFract="0.69631075"
                           z3="0.03093"
                           zFract="0.00183674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.33806"
                           xFract="0.44437921"
                           y3="3.34615"
                           yFract="0.75639675"
                           z3="2.00389"
                           zFract="0.11899886"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.93666"
                           xFract="0.63018913"
                           y3="2.22127"
                           yFract="0.50211816"
                           z3="12.75285"
                           zFract="0.75731434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25429"
                           xFract="0.95503877"
                           y3="2.81321"
                           yFract="0.63592639"
                           z3="14.69167"
                           zFract="0.87244909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13201"
                           xFract="0.48142643"
                           y3="2.29877"
                           yFract="0.51963684"
                           z3="8.41592"
                           zFract="0.49977039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17564"
                           xFract="0.63179833"
                           y3="3.55363"
                           yFract="0.80329776"
                           z3="10.42372"
                           zFract="0.61900145"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s7s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99236"
                           xFract="0.85409582"
                           y3="4.10583"
                           yFract="0.92812266"
                           z3="4.11048"
                           zFract="0.24409645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22796"
                           xFract="0.3305978"
                           y3="0.79811"
                           yFract="0.18041291"
                           z3="6.4356"
                           zFract="0.38217121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56589"
                           xFract="0.21033498"
                           y3="0.88081"
                           yFract="0.19910709"
                           z3="0.05474"
                           zFract="0.00325068"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05427"
                           xFract="0.92272184"
                           y3="1.14168"
                           yFract="0.25807748"
                           z3="1.88924"
                           zFract="0.11219049"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.50224"
                           xFract="0.11185567"
                           y3="0.11975"
                           yFract="0.02706958"
                           z3="12.67376"
                           zFract="0.75261766"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96697"
                           xFract="0.4514386"
                           y3="0.58726"
                           yFract="0.13275046"
                           z3="14.70358"
                           zFract="0.87315635"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54059"
                           xFract="0.99406613"
                           y3="4.39467"
                           yFract="0.99341502"
                           z3="8.49099"
                           zFract="0.50422835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.04224"
                           xFract="0.12701969"
                           y3="1.19698"
                           yFract="0.27057713"
                           z3="10.57615"
                           zFract="0.62805334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30375"
                           xFract="0.85697786"
                           y3="1.85994"
                           yFract="0.42043987"
                           z3="4.15793"
                           zFract="0.24691422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.00715"
                           xFract="0.3262465"
                           y3="2.89888"
                           yFract="0.65529136"
                           z3="6.36589"
                           zFract="0.37803156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76883"
                           xFract="0.19694403"
                           y3="3.07413"
                           yFract="0.69490643"
                           z3="16.71019"
                           zFract="0.99231673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92451"
                           xFract="0.9552598"
                           y3="3.38636"
                           yFract="0.76548679"
                           z3="1.92513"
                           zFract="0.11432178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.7717"
                           xFract="0.1104944"
                           y3="2.31423"
                           yFract="0.52313115"
                           z3="12.77434"
                           zFract="0.7585905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72769"
                           xFract="0.44931586"
                           y3="2.71497"
                           yFract="0.6137187"
                           z3="14.62737"
                           zFract="0.8686307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61656"
                           xFract="0.9504871"
                           y3="2.14547"
                           yFract="0.48498395"
                           z3="8.44156"
                           zFract="0.501293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.3625"
                           xFract="0.13223214"
                           y3="3.52985"
                           yFract="0.79792173"
                           z3="10.63115"
                           zFract="0.63131946"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.48498"
                           xFract="0.38295075"
                           y3="4.2282"
                           yFract="0.95578383"
                           z3="4.26758"
                           zFract="0.25342567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88079"
                           xFract="0.84060169"
                           y3="0.71559"
                           yFract="0.16175986"
                           z3="6.30234"
                           zFract="0.37425771"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97673"
                           xFract="0.68652989"
                           y3="0.9183"
                           yFract="0.20758223"
                           z3="16.76996"
                           zFract="0.99586611"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54547"
                           xFract="0.44094899"
                           y3="1.22451"
                           yFract="0.27680063"
                           z3="2.15357"
                           zFract="0.12788745"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00842"
                           xFract="0.59138067"
                           y3="0.02157"
                           yFract="0.00487656"
                           z3="12.72228"
                           zFract="0.75549897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44945"
                           xFract="0.93414871"
                           y3="0.55831"
                           yFract="0.12620687"
                           z3="14.66954"
                           zFract="0.87113492"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18599"
                           xFract="0.45786884"
                           y3="4.37318"
                           yFract="0.9885566"
                           z3="8.50323"
                           zFract="0.50495521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51032"
                           xFract="0.64046831"
                           y3="1.31861"
                           yFract="0.29807213"
                           z3="10.53417"
                           zFract="0.6255604"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70619"
                           xFract="0.36191592"
                           y3="1.97893"
                           yFract="0.44733697"
                           z3="4.38149"
                           zFract="0.26019009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63239"
                           xFract="0.85176886"
                           y3="2.97668"
                           yFract="0.67287862"
                           z3="6.23424"
                           zFract="0.37021366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71651"
                           xFract="0.68431118"
                           y3="3.08143"
                           yFract="0.69655714"
                           z3="0.03941"
                           zFract="0.00234032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.33153"
                           xFract="0.4436886"
                           y3="3.35135"
                           yFract="0.75757221"
                           z3="2.01212"
                           zFract="0.11948759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.94785"
                           xFract="0.63339131"
                           y3="2.23022"
                           yFract="0.50414131"
                           z3="12.74594"
                           zFract="0.75690399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2604"
                           xFract="0.95462994"
                           y3="2.79901"
                           yFract="0.63271649"
                           z3="14.69022"
                           zFract="0.87236298"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13942"
                           xFract="0.48280358"
                           y3="2.29812"
                           yFract="0.51948991"
                           z3="8.40868"
                           zFract="0.49934046"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17681"
                           xFract="0.63251"
                           y3="3.5579"
                           yFract="0.80426299"
                           z3="10.43031"
                           zFract="0.61939279"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s7s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98884"
                           xFract="0.85363843"
                           y3="4.10788"
                           yFract="0.92858606"
                           z3="4.10597"
                           zFract="0.24382863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22047"
                           xFract="0.33008433"
                           y3="0.80654"
                           yFract="0.18231851"
                           z3="6.44169"
                           zFract="0.38253286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55729"
                           xFract="0.20921766"
                           y3="0.88582"
                           yFract="0.20023959"
                           z3="0.04733"
                           zFract="0.00281064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.04637"
                           xFract="0.92088482"
                           y3="1.13911"
                           yFract="0.25749653"
                           z3="1.88562"
                           zFract="0.11197552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.51383"
                           xFract="0.11361258"
                           y3="0.11522"
                           yFract="0.02604558"
                           z3="12.67022"
                           zFract="0.75240744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97391"
                           xFract="0.45328209"
                           y3="0.59155"
                           yFract="0.13372022"
                           z3="14.7083"
                           zFract="0.87343664"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53635"
                           xFract="0.99443528"
                           y3="4.40528"
                           yFract="0.9958134"
                           z3="8.48594"
                           zFract="0.50392846"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.03172"
                           xFract="0.12880448"
                           y3="1.19455"
                           yFract="0.27002783"
                           z3="10.57684"
                           zFract="0.62809431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3020"
                           xFract="0.85562595"
                           y3="1.85101"
                           yFract="0.41842125"
                           z3="4.16023"
                           zFract="0.2470508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03267"
                           xFract="0.32231189"
                           y3="2.90827"
                           yFract="0.65741396"
                           z3="6.36718"
                           zFract="0.37810816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76423"
                           xFract="0.1984594"
                           y3="3.07957"
                           yFract="0.69613614"
                           z3="16.71295"
                           zFract="0.99248063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93097"
                           xFract="0.95658208"
                           y3="3.38687"
                           yFract="0.76560207"
                           z3="1.92206"
                           zFract="0.11413947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.77018"
                           xFract="0.11184988"
                           y3="2.32359"
                           yFract="0.52524698"
                           z3="12.77788"
                           zFract="0.75880072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72076"
                           xFract="0.44671819"
                           y3="2.70399"
                           yFract="0.61123667"
                           z3="14.62117"
                           zFract="0.86826252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61272"
                           xFract="0.9495647"
                           y3="2.14396"
                           yFract="0.48464261"
                           z3="8.43708"
                           zFract="0.50102696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36788"
                           xFract="0.13091219"
                           y3="3.52749"
                           yFract="0.79738825"
                           z3="10.64638"
                           zFract="0.63222387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47943"
                           xFract="0.38282448"
                           y3="4.21747"
                           yFract="0.95335832"
                           z3="4.27016"
                           zFract="0.25357888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87258"
                           xFract="0.83862826"
                           y3="0.71235"
                           yFract="0.16102746"
                           z3="6.29176"
                           zFract="0.37362943"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96805"
                           xFract="0.68648873"
                           y3="0.93297"
                           yFract="0.21089838"
                           z3="16.78156"
                           zFract="0.99655497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.5427"
                           xFract="0.43956129"
                           y3="1.21703"
                           yFract="0.27510978"
                           z3="2.15739"
                           zFract="0.12811429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01305"
                           xFract="0.59145746"
                           y3="0.01423"
                           yFract="0.00321735"
                           z3="12.72723"
                           zFract="0.75579292"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46119"
                           xFract="0.93695221"
                           y3="0.56278"
                           yFract="0.12721731"
                           z3="14.67401"
                           zFract="0.87140037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17556"
                           xFract="0.45927321"
                           y3="4.36754"
                           yFract="0.98728168"
                           z3="8.49279"
                           zFract="0.50433524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51011"
                           xFract="0.63989938"
                           y3="1.31394"
                           yFract="0.29701648"
                           z3="10.53322"
                           zFract="0.62550399"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71305"
                           xFract="0.36233432"
                           y3="1.97075"
                           yFract="0.44548788"
                           z3="4.36782"
                           zFract="0.25937831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63227"
                           xFract="0.85193412"
                           y3="2.97835"
                           yFract="0.67325613"
                           z3="6.23604"
                           zFract="0.37032056"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71373"
                           xFract="0.68392406"
                           y3="3.08282"
                           yFract="0.69687135"
                           z3="0.04612"
                           zFract="0.00273879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.32489"
                           xFract="0.44300583"
                           y3="3.35681"
                           yFract="0.75880644"
                           z3="2.02132"
                           zFract="0.12003392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.95805"
                           xFract="0.63643472"
                           y3="2.23948"
                           yFract="0.50623453"
                           z3="12.73734"
                           zFract="0.75639329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26525"
                           xFract="0.95404113"
                           y3="2.7854"
                           yFract="0.62963995"
                           z3="14.68991"
                           zFract="0.87234457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14687"
                           xFract="0.48408684"
                           y3="2.29657"
                           yFract="0.51913954"
                           z3="8.40169"
                           zFract="0.49892536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17804"
                           xFract="0.63317237"
                           y3="3.56163"
                           yFract="0.80510616"
                           z3="10.43799"
                           zFract="0.61984886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s7s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98586"
                           xFract="0.85330371"
                           y3="4.11008"
                           yFract="0.92908337"
                           z3="4.10114"
                           zFract="0.24354181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21392"
                           xFract="0.32967688"
                           y3="0.81428"
                           yFract="0.18406813"
                           z3="6.44756"
                           zFract="0.38288144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54778"
                           xFract="0.20787359"
                           y3="0.8904"
                           yFract="0.2012749"
                           z3="0.03893"
                           zFract="0.00231182"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.03992"
                           xFract="0.91935427"
                           y3="1.13674"
                           yFract="0.25696079"
                           z3="1.88398"
                           zFract="0.11187813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.52527"
                           xFract="0.11534012"
                           y3="0.11069"
                           yFract="0.02502157"
                           z3="12.66697"
                           zFract="0.75221445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97965"
                           xFract="0.45483527"
                           y3="0.59535"
                           yFract="0.13457921"
                           z3="14.71342"
                           zFract="0.87374069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53129"
                           xFract="0.99463825"
                           y3="4.41584"
                           yFract="0.99820049"
                           z3="8.48037"
                           zFract="0.50359769"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02158"
                           xFract="0.13070703"
                           y3="1.19382"
                           yFract="0.26986282"
                           z3="10.57738"
                           zFract="0.62812638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30029"
                           xFract="0.85441299"
                           y3="1.84324"
                           yFract="0.41666484"
                           z3="4.16197"
                           zFract="0.24715413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05822"
                           xFract="0.31848443"
                           y3="2.91866"
                           yFract="0.65976262"
                           z3="6.36902"
                           zFract="0.37821743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75951"
                           xFract="0.20000392"
                           y3="3.08506"
                           yFract="0.69737716"
                           z3="16.71609"
                           zFract="0.9926671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93804"
                           xFract="0.95805317"
                           y3="3.38764"
                           yFract="0.76577613"
                           z3="1.92062"
                           zFract="0.11405396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.7675"
                           xFract="0.11330925"
                           y3="2.33186"
                           yFract="0.52711641"
                           z3="12.77917"
                           zFract="0.75887732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71328"
                           xFract="0.44409649"
                           y3="2.69375"
                           yFract="0.60892192"
                           z3="14.61661"
                           zFract="0.86799173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60978"
                           xFract="0.94880605"
                           y3="2.14234"
                           yFract="0.48427641"
                           z3="8.43266"
                           zFract="0.50076448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37262"
                           xFract="0.12962597"
                           y3="3.52432"
                           yFract="0.79667167"
                           z3="10.66069"
                           zFract="0.63307366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47488"
                           xFract="0.38244933"
                           y3="4.20627"
                           yFract="0.95082656"
                           z3="4.2726"
                           zFract="0.25372377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86372"
                           xFract="0.83650159"
                           y3="0.70888"
                           yFract="0.16024306"
                           z3="6.28165"
                           zFract="0.37302906"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95981"
                           xFract="0.68648737"
                           y3="0.94723"
                           yFract="0.21412184"
                           z3="16.79237"
                           zFract="0.99719691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54059"
                           xFract="0.43828698"
                           y3="1.20941"
                           yFract="0.27338728"
                           z3="2.16182"
                           zFract="0.12837737"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01873"
                           xFract="0.59171719"
                           y3="0.00669"
                           yFract="0.00151294"
                           z3="12.73065"
                           zFract="0.75599601"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47285"
                           xFract="0.93972197"
                           y3="0.56709"
                           yFract="0.12819159"
                           z3="14.67959"
                           zFract="0.87173173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16469"
                           xFract="0.4607818"
                           y3="4.36206"
                           yFract="0.98604293"
                           z3="8.48201"
                           zFract="0.50369508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50977"
                           xFract="0.63932985"
                           y3="1.30949"
                           yFract="0.29601056"
                           z3="10.53239"
                           zFract="0.6254547"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71994"
                           xFract="0.3627292"
                           y3="1.96231"
                           yFract="0.44358002"
                           z3="4.35312"
                           zFract="0.25850537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63146"
                           xFract="0.851953"
                           y3="2.97992"
                           yFract="0.67361102"
                           z3="6.23824"
                           zFract="0.3704512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7109"
                           xFract="0.68356558"
                           y3="3.08455"
                           yFract="0.69726242"
                           z3="0.05101"
                           zFract="0.00302917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31825"
                           xFract="0.44234116"
                           y3="3.36243"
                           yFract="0.76007684"
                           z3="2.03144"
                           zFract="0.12063489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96719"
                           xFract="0.63929662"
                           y3="2.24897"
                           yFract="0.50837975"
                           z3="12.72714"
                           zFract="0.75578758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26879"
                           xFract="0.95327385"
                           y3="2.77248"
                           yFract="0.62671938"
                           z3="14.69089"
                           zFract="0.87240277"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1543"
                           xFract="0.48527463"
                           y3="2.29421"
                           yFract="0.51860606"
                           z3="8.39503"
                           zFract="0.49852986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17932"
                           xFract="0.63377672"
                           y3="3.56476"
                           yFract="0.80581369"
                           z3="10.44665"
                           zFract="0.62036312"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s13;s1s10;s2s9s15;s6;s3s4s12;s5s6;s6s19s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s7s10s15s23;s7s8s16s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98348"
                           xFract="0.85309548"
                           y3="4.11236"
                           yFract="0.92959876"
                           z3="4.0960"
                           zFract="0.24323657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20826"
                           xFract="0.3293702"
                           y3="0.82137"
                           yFract="0.18567082"
                           z3="6.45308"
                           zFract="0.38320924"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53744"
                           xFract="0.20631957"
                           y3="0.89456"
                           yFract="0.20221526"
                           z3="0.02965"
                           zFract="0.00176073"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.03503"
                           xFract="0.91815284"
                           y3="1.13458"
                           yFract="0.25647252"
                           z3="1.88439"
                           zFract="0.11190248"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.53648"
                           xFract="0.11704299"
                           y3="0.10634"
                           yFract="0.02403826"
                           z3="12.66419"
                           zFract="0.75204936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98421"
                           xFract="0.45609416"
                           y3="0.59859"
                           yFract="0.13531161"
                           z3="14.71888"
                           zFract="0.87406492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07959"
                           xFract="0.99468293"
                           y3="0.00246"
                           yFract="0.0005572"
                           z3="8.47436"
                           zFract="0.50324079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01187"
                           xFract="0.13271867"
                           y3="1.1948"
                           yFract="0.27008435"
                           z3="10.57777"
                           zFract="0.62814954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29863"
                           xFract="0.85334771"
                           y3="1.83669"
                           yFract="0.41518421"
                           z3="4.16313"
                           zFract="0.24722302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08358"
                           xFract="0.31478233"
                           y3="2.92983"
                           yFract="0.66228759"
                           z3="6.37129"
                           zFract="0.37835223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75471"
                           xFract="0.20157088"
                           y3="3.09061"
                           yFract="0.69863173"
                           z3="16.71956"
                           zFract="0.99287316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9456"
                           xFract="0.95964618"
                           y3="3.38864"
                           yFract="0.76600218"
                           z3="1.92083"
                           zFract="0.11406643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76361"
                           xFract="0.1148676"
                           y3="2.33891"
                           yFract="0.52871007"
                           z3="12.77818"
                           zFract="0.75881853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70542"
                           xFract="0.44149196"
                           y3="2.68432"
                           yFract="0.60679027"
                           z3="14.61371"
                           zFract="0.86781952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60774"
                           xFract="0.9482168"
                           y3="2.14066"
                           yFract="0.48389665"
                           z3="8.42837"
                           zFract="0.50050972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37667"
                           xFract="0.12837764"
                           y3="3.52029"
                           yFract="0.79576069"
                           z3="10.6739"
                           zFract="0.63385812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47141"
                           xFract="0.38181528"
                           y3="4.19465"
                           yFract="0.94819986"
                           z3="4.27493"
                           zFract="0.25386214"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85424"
                           xFract="0.83422867"
                           y3="0.70519"
                           yFract="0.15940894"
                           z3="6.27207"
                           zFract="0.37246016"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95198"
                           xFract="0.68651428"
                           y3="0.96103"
                           yFract="0.21724133"
                           z3="16.80225"
                           zFract="0.99778362"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.53908"
                           xFract="0.43711882"
                           y3="1.20169"
                           yFract="0.27164217"
                           z3="2.16674"
                           zFract="0.12866953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.47139"
                           xFract="0.59217805"
                           y3="4.42288"
                           yFract="0.99979143"
                           z3="12.73262"
                           zFract="0.756113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48434"
                           xFract="0.9424234"
                           y3="0.57109"
                           yFract="0.12909579"
                           z3="14.68615"
                           zFract="0.87212129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15351"
                           xFract="0.46237141"
                           y3="4.35676"
                           yFract="0.98484487"
                           z3="8.47102"
                           zFract="0.50304245"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50933"
                           xFract="0.63876336"
                           y3="1.30524"
                           yFract="0.29504985"
                           z3="10.53164"
                           zFract="0.62541016"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72675"
                           xFract="0.36309035"
                           y3="1.95371"
                           yFract="0.441636"
                           z3="4.33766"
                           zFract="0.25758729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62984"
                           xFract="0.8518054"
                           y3="2.98142"
                           yFract="0.6739501"
                           z3="6.24076"
                           zFract="0.37060085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70796"
                           xFract="0.68323191"
                           y3="3.08669"
                           yFract="0.69774616"
                           z3="0.0541"
                           zFract="0.00321267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31171"
                           xFract="0.44170171"
                           y3="3.3681"
                           yFract="0.76135854"
                           z3="2.0424"
                           zFract="0.12128574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97522"
                           xFract="0.6419593"
                           y3="2.25862"
                           yFract="0.51056113"
                           z3="12.71544"
                           zFract="0.75509278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27097"
                           xFract="0.95232736"
                           y3="2.76033"
                           yFract="0.62397288"
                           z3="14.69322"
                           zFract="0.87254113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16168"
                           xFract="0.48637126"
                           y3="2.29113"
                           yFract="0.51790983"
                           z3="8.38877"
                           zFract="0.49815812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18066"
                           xFract="0.63432048"
                           y3="3.56725"
                           yFract="0.80637656"
                           z3="10.45612"
                           zFract="0.62092549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s13;s1s10;s2s7s9s15;s6;s3s4s12;s13s14;s6s19;s10s16;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s10s15s23;s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98178"
                           xFract="0.85302151"
                           y3="4.11465"
                           yFract="0.93011642"
                           z3="4.09058"
                           zFract="0.24291471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2034"
                           xFract="0.32915119"
                           y3="0.82785"
                           yFract="0.18713563"
                           z3="6.45813"
                           zFract="0.38350913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52634"
                           xFract="0.2045693"
                           y3="0.8983"
                           yFract="0.20306069"
                           z3="0.01965"
                           zFract="0.00116689"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0318"
                           xFract="0.91730012"
                           y3="1.13263"
                           yFract="0.25603172"
                           z3="1.8869"
                           zFract="0.11205154"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.5474"
                           xFract="0.11872638"
                           y3="0.10232"
                           yFract="0.02312954"
                           z3="12.66204"
                           zFract="0.75192168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98768"
                           xFract="0.45706959"
                           y3="0.60121"
                           yFract="0.13590386"
                           z3="14.7246"
                           zFract="0.8744046"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07318"
                           xFract="0.9945832"
                           y3="0.01268"
                           yFract="0.00286743"
                           z3="8.46797"
                           zFract="0.50286133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.00264"
                           xFract="0.13482849"
                           y3="1.19748"
                           yFract="0.27069016"
                           z3="10.57799"
                           zFract="0.62816261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2970"
                           xFract="0.85243184"
                           y3="1.83141"
                           yFract="0.41399067"
                           z3="4.16369"
                           zFract="0.24725627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10851"
                           xFract="0.3112277"
                           y3="2.94156"
                           yFract="0.66493915"
                           z3="6.37384"
                           zFract="0.37850366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7499"
                           xFract="0.20315336"
                           y3="3.09628"
                           yFract="0.69991344"
                           z3="16.72333"
                           zFract="0.99309704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95355"
                           xFract="0.96133927"
                           y3="3.38985"
                           yFract="0.76627571"
                           z3="1.92262"
                           zFract="0.11417273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75852"
                           xFract="0.11650715"
                           y3="2.3446"
                           yFract="0.52999629"
                           z3="12.77492"
                           zFract="0.75862494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69735"
                           xFract="0.43894577"
                           y3="2.67577"
                           yFract="0.60485754"
                           z3="14.61246"
                           zFract="0.86774529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60663"
                           xFract="0.94780962"
                           y3="2.13898"
                           yFract="0.48351688"
                           z3="8.42426"
                           zFract="0.50026566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37997"
                           xFract="0.12717553"
                           y3="3.51537"
                           yFract="0.79464853"
                           z3="10.68578"
                           zFract="0.6345636"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46904"
                           xFract="0.38092408"
                           y3="4.18266"
                           yFract="0.94548953"
                           z3="4.27718"
                           zFract="0.25399575"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84419"
                           xFract="0.83182044"
                           y3="0.70129"
                           yFract="0.15852734"
                           z3="6.26303"
                           zFract="0.37192333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94451"
                           xFract="0.68655741"
                           y3="0.97435"
                           yFract="0.22025231"
                           z3="16.81112"
                           zFract="0.99831035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.53812"
                           xFract="0.43605381"
                           y3="1.19393"
                           yFract="0.26988803"
                           z3="2.1720"
                           zFract="0.12898189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.47923"
                           xFract="0.59285951"
                           y3="4.41533"
                           yFract="0.99808475"
                           z3="12.73324"
                           zFract="0.75614982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49558"
                           xFract="0.94502504"
                           y3="0.57464"
                           yFract="0.12989827"
                           z3="14.69358"
                           zFract="0.87256251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1421"
                           xFract="0.46402753"
                           y3="4.35165"
                           yFract="0.98368976"
                           z3="8.45995"
                           zFract="0.50238507"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50884"
                           xFract="0.63820629"
                           y3="1.30116"
                           yFract="0.29412756"
                           z3="10.5309"
                           zFract="0.62536622"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73339"
                           xFract="0.3634103"
                           y3="1.94504"
                           yFract="0.43967614"
                           z3="4.32173"
                           zFract="0.25664131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62728"
                           xFract="0.85146813"
                           y3="2.98287"
                           yFract="0.67427787"
                           z3="6.24356"
                           zFract="0.37076712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70491"
                           xFract="0.68292869"
                           y3="3.08929"
                           yFract="0.69833389"
                           z3="0.05544"
                           zFract="0.00329225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.30537"
                           xFract="0.44109576"
                           y3="3.37372"
                           yFract="0.76262894"
                           z3="2.05413"
                           zFract="0.12198231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98211"
                           xFract="0.64441012"
                           y3="2.26837"
                           yFract="0.51276512"
                           z3="12.70238"
                           zFract="0.75431723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27175"
                           xFract="0.95120174"
                           y3="2.74902"
                           yFract="0.62141626"
                           z3="14.69692"
                           zFract="0.87276085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16896"
                           xFract="0.4873805"
                           y3="2.28745"
                           yFract="0.51707797"
                           z3="8.38299"
                           zFract="0.49781488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18204"
                           xFract="0.63479634"
                           y3="3.56907"
                           yFract="0.80678797"
                           z3="10.46627"
                           zFract="0.62152823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s13;s1s10;s2s7s9s15;s6;s3s4s12;s13s14;s6s19;s10s16;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98077"
                           xFract="0.85307809"
                           y3="4.1169"
                           yFract="0.93062503"
                           z3="4.08488"
                           zFract="0.24257622"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19928"
                           xFract="0.32901375"
                           y3="0.83377"
                           yFract="0.18847384"
                           z3="6.46258"
                           zFract="0.38377339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51458"
                           xFract="0.20264687"
                           y3="0.90166"
                           yFract="0.20382021"
                           z3="0.0091"
                           zFract="0.00054039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.03027"
                           xFract="0.91680394"
                           y3="1.13089"
                           yFract="0.25563839"
                           z3="1.89153"
                           zFract="0.11232648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.55797"
                           xFract="0.12039889"
                           y3="0.09881"
                           yFract="0.02233611"
                           z3="12.66068"
                           zFract="0.75184092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99009"
                           xFract="0.45775952"
                           y3="0.60314"
                           yFract="0.13634014"
                           z3="14.73047"
                           zFract="0.87475318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06622"
                           xFract="0.99434301"
                           y3="0.02261"
                           yFract="0.0051121"
                           z3="8.46129"
                           zFract="0.50246464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.00608"
                           xFract="0.13702721"
                           y3="1.20183"
                           yFract="0.27167348"
                           z3="10.57803"
                           zFract="0.62816498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2954"
                           xFract="0.85166764"
                           y3="1.82742"
                           yFract="0.41308873"
                           z3="4.16366"
                           zFract="0.24725449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1328"
                           xFract="0.30783904"
                           y3="2.95365"
                           yFract="0.66767208"
                           z3="6.37658"
                           zFract="0.37866637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74512"
                           xFract="0.20474805"
                           y3="3.10211"
                           yFract="0.70123131"
                           z3="16.72737"
                           zFract="0.99333695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96175"
                           xFract="0.96309825"
                           y3="3.39121"
                           yFract="0.76658314"
                           z3="1.92594"
                           zFract="0.11436988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.75225"
                           xFract="0.11821609"
                           y3="2.34886"
                           yFract="0.53095926"
                           z3="12.76945"
                           zFract="0.75830011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68925"
                           xFract="0.43649995"
                           y3="2.66816"
                           yFract="0.6031373"
                           z3="14.61281"
                           zFract="0.86776607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60646"
                           xFract="0.94759098"
                           y3="2.13734"
                           yFract="0.48314616"
                           z3="8.42036"
                           zFract="0.50003406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38251"
                           xFract="0.12602048"
                           y3="3.50955"
                           yFract="0.79333291"
                           z3="10.69616"
                           zFract="0.63518"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46783"
                           xFract="0.37977187"
                           y3="4.17037"
                           yFract="0.94271137"
                           z3="4.27937"
                           zFract="0.2541258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8336"
                           xFract="0.82928389"
                           y3="0.69719"
                           yFract="0.15760053"
                           z3="6.25458"
                           zFract="0.37142153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93739"
                           xFract="0.68661367"
                           y3="0.98718"
                           yFract="0.22315253"
                           z3="16.81893"
                           zFract="0.99877414"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.53766"
                           xFract="0.43508668"
                           y3="1.18617"
                           yFract="0.26813388"
                           z3="2.17744"
                           zFract="0.12930494"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.48815"
                           xFract="0.59377839"
                           y3="4.40801"
                           yFract="0.99643007"
                           z3="12.73265"
                           zFract="0.75611478"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50647"
                           xFract="0.9474926"
                           y3="0.57761"
                           yFract="0.13056964"
                           z3="14.70174"
                           zFract="0.87304708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13059"
                           xFract="0.46572696"
                           y3="4.34675"
                           yFract="0.98258212"
                           z3="8.44891"
                           zFract="0.50172947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50833"
                           xFract="0.63766114"
                           y3="1.29722"
                           yFract="0.29323693"
                           z3="10.53011"
                           zFract="0.6253193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73977"
                           xFract="0.36367935"
                           y3="1.93637"
                           yFract="0.43771629"
                           z3="4.30557"
                           zFract="0.25568166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62362"
                           xFract="0.850911"
                           y3="2.98428"
                           yFract="0.6745966"
                           z3="6.24656"
                           zFract="0.37094527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70174"
                           xFract="0.68265736"
                           y3="3.09238"
                           yFract="0.69903238"
                           z3="0.05511"
                           zFract="0.00327265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29936"
                           xFract="0.44053859"
                           y3="3.3792"
                           yFract="0.76386769"
                           z3="2.06651"
                           zFract="0.12271748"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98785"
                           xFract="0.64663693"
                           y3="2.27813"
                           yFract="0.51497136"
                           z3="12.68813"
                           zFract="0.75347101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27114"
                           xFract="0.94990122"
                           y3="2.73857"
                           yFract="0.61905404"
                           z3="14.70193"
                           zFract="0.87305837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17609"
                           xFract="0.48830272"
                           y3="2.28326"
                           yFract="0.51613082"
                           z3="8.37776"
                           zFract="0.4975043"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18348"
                           xFract="0.63520709"
                           y3="3.57021"
                           yFract="0.80704566"
                           z3="10.47696"
                           zFract="0.62216305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1s4;s2;;s1s4;s5s8;s6s11s13;s7;s13;s1s10;s2s7s9s15;s6;s3s4s12;s13s14;s6s19;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s3s12;s12s17s20s27;s5s6s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98048"
                           xFract="0.85326546"
                           y3="4.11906"
                           yFract="0.9311133"
                           z3="4.07895"
                           zFract="0.24222408"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19579"
                           xFract="0.32894086"
                           y3="0.83917"
                           yFract="0.18969451"
                           z3="6.46631"
                           zFract="0.38399489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50226"
                           xFract="0.20057412"
                           y3="0.90466"
                           yFract="0.20449836"
                           z3="16.83776"
                           zFract="0.99989234"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0305"
                           xFract="0.91667378"
                           y3="1.12934"
                           yFract="0.25528802"
                           z3="1.89824"
                           zFract="0.11272495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.56815"
                           xFract="0.12206514"
                           y3="0.09592"
                           yFract="0.02168283"
                           z3="12.66025"
                           zFract="0.75181539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99154"
                           xFract="0.45817675"
                           y3="0.60432"
                           yFract="0.13660688"
                           z3="14.73641"
                           zFract="0.87510592"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05881"
                           xFract="0.99397404"
                           y3="0.03218"
                           yFract="0.0072754"
                           z3="8.45439"
                           zFract="0.50205489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01427"
                           xFract="0.13930303"
                           y3="1.20778"
                           yFract="0.27301848"
                           z3="10.57789"
                           zFract="0.62815667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29382"
                           xFract="0.85105656"
                           y3="1.82475"
                           yFract="0.41248517"
                           z3="4.16304"
                           zFract="0.24721767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15622"
                           xFract="0.3046354"
                           y3="2.96587"
                           yFract="0.67043441"
                           z3="6.37942"
                           zFract="0.37883502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74042"
                           xFract="0.20634856"
                           y3="3.10813"
                           yFract="0.70259213"
                           z3="16.73166"
                           zFract="0.99359171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97007"
                           xFract="0.96489316"
                           y3="3.39268"
                           yFract="0.76691543"
                           z3="1.93069"
                           zFract="0.11465196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74486"
                           xFract="0.11997135"
                           y3="2.35159"
                           yFract="0.53157638"
                           z3="12.76192"
                           zFract="0.75785295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68127"
                           xFract="0.43418726"
                           y3="2.66152"
                           yFract="0.60163632"
                           z3="14.61469"
                           zFract="0.86787771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60722"
                           xFract="0.94756457"
                           y3="2.13579"
                           yFract="0.48279579"
                           z3="8.41672"
                           zFract="0.4998179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38428"
                           xFract="0.12491332"
                           y3="3.50282"
                           yFract="0.7918116"
                           z3="10.70485"
                           zFract="0.63569605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46779"
                           xFract="0.37836237"
                           y3="4.15783"
                           yFract="0.93987671"
                           z3="4.28153"
                           zFract="0.25425407"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82253"
                           xFract="0.82663302"
                           y3="0.69291"
                           yFract="0.15663304"
                           z3="6.24674"
                           zFract="0.37095596"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9306"
                           xFract="0.6866769"
                           y3="0.9995"
                           yFract="0.22593746"
                           z3="16.82567"
                           zFract="0.99917439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.53767"
                           xFract="0.43421948"
                           y3="1.17848"
                           yFract="0.26639556"
                           z3="2.18289"
                           zFract="0.12962858"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.49813"
                           xFract="0.59494547"
                           y3="4.40105"
                           yFract="0.99485676"
                           z3="12.73097"
                           zFract="0.75601502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51689"
                           xFract="0.94978904"
                           y3="0.57988"
                           yFract="0.13108278"
                           z3="14.71047"
                           zFract="0.8735655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11905"
                           xFract="0.46745826"
                           y3="4.34208"
                           yFract="0.98152647"
                           z3="8.43802"
                           zFract="0.50108278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50784"
                           xFract="0.63713119"
                           y3="1.29338"
                           yFract="0.2923689"
                           z3="10.52922"
                           zFract="0.62526645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74581"
                           xFract="0.36389201"
                           y3="1.92779"
                           yFract="0.43577679"
                           z3="4.28942"
                           zFract="0.25472261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61875"
                           xFract="0.85011586"
                           y3="2.98568"
                           yFract="0.67491307"
                           z3="6.24972"
                           zFract="0.37113293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69845"
                           xFract="0.68242697"
                           y3="3.09604"
                           yFract="0.69985972"
                           z3="0.05323"
                           zFract="0.00316101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29381"
                           xFract="0.44004435"
                           y3="3.38444"
                           yFract="0.76505219"
                           z3="2.07947"
                           zFract="0.1234871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99241"
                           xFract="0.64862935"
                           y3="2.28786"
                           yFract="0.51717083"
                           z3="12.67287"
                           zFract="0.75256481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26916"
                           xFract="0.94843308"
                           y3="2.72901"
                           yFract="0.616893"
                           z3="14.70817"
                           zFract="0.87342892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18305"
                           xFract="0.48914307"
                           y3="2.27864"
                           yFract="0.51508647"
                           z3="8.37316"
                           zFract="0.49723114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18499"
                           xFract="0.63555468"
                           y3="3.57067"
                           yFract="0.80714965"
                           z3="10.48805"
                           zFract="0.62282162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s13;s1s10;s2s7s9s15;s3s6;s4s12;s13s14;s6s19;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12;s12s17s20s25s27;s5s6s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98092"
                           xFract="0.8535799"
                           y3="4.12108"
                           yFract="0.93156992"
                           z3="4.07282"
                           zFract="0.24186005"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19287"
                           xFract="0.32892644"
                           y3="0.8441"
                           yFract="0.19080893"
                           z3="6.46921"
                           zFract="0.38416711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4895"
                           xFract="0.19837907"
                           y3="0.90734"
                           yFract="0.20510417"
                           z3="16.82667"
                           zFract="0.99923377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0325"
                           xFract="0.91691046"
                           y3="1.12797"
                           yFract="0.25497833"
                           z3="1.90695"
                           zFract="0.11324218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.57793"
                           xFract="0.12373558"
                           y3="0.09376"
                           yFract="0.02119456"
                           z3="12.66084"
                           zFract="0.75185042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99208"
                           xFract="0.45832541"
                           y3="0.6047"
                           yFract="0.13669278"
                           z3="14.7423"
                           zFract="0.87545569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05104"
                           xFract="0.99348487"
                           y3="0.04131"
                           yFract="0.00933923"
                           z3="8.44734"
                           zFract="0.50163624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0219"
                           xFract="0.14163988"
                           y3="1.21524"
                           yFract="0.27470481"
                           z3="10.57753"
                           zFract="0.62813529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29224"
                           xFract="0.85059354"
                           y3="1.82339"
                           yFract="0.41217775"
                           z3="4.16185"
                           zFract="0.247147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17859"
                           xFract="0.3016294"
                           y3="2.97802"
                           yFract="0.67318091"
                           z3="6.38229"
                           zFract="0.37900546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73584"
                           xFract="0.20795044"
                           y3="3.11437"
                           yFract="0.70400268"
                           z3="16.73619"
                           zFract="0.99386072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97836"
                           xFract="0.96668672"
                           y3="3.39419"
                           yFract="0.76725677"
                           z3="1.93673"
                           zFract="0.11501064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.73643"
                           xFract="0.12175049"
                           y3="2.35273"
                           yFract="0.53183408"
                           z3="12.75252"
                           zFract="0.75729474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67353"
                           xFract="0.43203797"
                           y3="2.65591"
                           yFract="0.60036818"
                           z3="14.61802"
                           zFract="0.86807546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60892"
                           xFract="0.94773575"
                           y3="2.13436"
                           yFract="0.48247254"
                           z3="8.41338"
                           zFract="0.49961956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38528"
                           xFract="0.12385969"
                           y3="3.49523"
                           yFract="0.79009588"
                           z3="10.7117"
                           zFract="0.63610283"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46893"
                           xFract="0.37670378"
                           y3="4.14513"
                           yFract="0.93700587"
                           z3="4.28367"
                           zFract="0.25438115"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81103"
                           xFract="0.82388216"
                           y3="0.68849"
                           yFract="0.1556339"
                           z3="6.23952"
                           zFract="0.37052721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92414"
                           xFract="0.68674596"
                           y3="1.0113"
                           yFract="0.22860485"
                           z3="16.83139"
                           zFract="0.99951407"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.53815"
                           xFract="0.43345559"
                           y3="1.17089"
                           yFract="0.26467984"
                           z3="2.18817"
                           zFract="0.12994213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.50914"
                           xFract="0.59637295"
                           y3="4.39461"
                           yFract="0.993401"
                           z3="12.72835"
                           zFract="0.75585943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52674"
                           xFract="0.95188234"
                           y3="0.58134"
                           yFract="0.13141281"
                           z3="14.71959"
                           zFract="0.87410709"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10757"
                           xFract="0.46920833"
                           y3="4.33768"
                           yFract="0.98053185"
                           z3="8.42739"
                           zFract="0.50045153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50741"
                           xFract="0.63661865"
                           y3="1.28959"
                           yFract="0.29151217"
                           z3="10.52815"
                           zFract="0.62520291"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75143"
                           xFract="0.36404167"
                           y3="1.91938"
                           yFract="0.43387571"
                           z3="4.27352"
                           zFract="0.25377841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61253"
                           xFract="0.8490553"
                           y3="2.98707"
                           yFract="0.67522728"
                           z3="6.25297"
                           zFract="0.37132593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69506"
                           xFract="0.68224368"
                           y3="3.10029"
                           yFract="0.70082044"
                           z3="0.04993"
                           zFract="0.00296504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28883"
                           xFract="0.43962665"
                           y3="3.38937"
                           yFract="0.76616661"
                           z3="2.09288"
                           zFract="0.12428344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99582"
                           xFract="0.65038534"
                           y3="2.29749"
                           yFract="0.51934769"
                           z3="12.65678"
                           zFract="0.75160932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26586"
                           xFract="0.94680713"
                           y3="2.72034"
                           yFract="0.61493315"
                           z3="14.71547"
                           zFract="0.87386242"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1898"
                           xFract="0.48990501"
                           y3="2.27369"
                           yFract="0.51396753"
                           z3="8.36926"
                           zFract="0.49699954"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18659"
                           xFract="0.63584191"
                           y3="3.57044"
                           yFract="0.80709766"
                           z3="10.49938"
                           zFract="0.62349444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s3s6;s4s12;s13s14;s6s19;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12;s17s20s25s27;s5s6s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98207"
                           xFract="0.854013"
                           y3="4.12292"
                           yFract="0.93198585"
                           z3="4.06655"
                           zFract="0.24148772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1904"
                           xFract="0.32895152"
                           y3="0.8486"
                           yFract="0.19182616"
                           z3="6.47117"
                           zFract="0.3842835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47643"
                           xFract="0.19608942"
                           y3="0.90972"
                           yFract="0.20564217"
                           z3="16.81563"
                           zFract="0.99857818"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.03626"
                           xFract="0.91750978"
                           y3="1.12676"
                           yFract="0.25470481"
                           z3="1.91755"
                           zFract="0.11387165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.5873"
                           xFract="0.12541957"
                           y3="0.09243"
                           yFract="0.02089392"
                           z3="12.66252"
                           zFract="0.75195019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99179"
                           xFract="0.45821326"
                           y3="0.60421"
                           yFract="0.13658201"
                           z3="14.74802"
                           zFract="0.87579537"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04297"
                           xFract="0.99288159"
                           y3="0.04995"
                           yFract="0.0112923"
                           z3="8.44022"
                           zFract="0.50121342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02895"
                           xFract="0.14402255"
                           y3="1.22411"
                           yFract="0.27670988"
                           z3="10.57695"
                           zFract="0.62810085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29064"
                           xFract="0.85027466"
                           y3="1.82334"
                           yFract="0.41216644"
                           z3="4.16011"
                           zFract="0.24704368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.19973"
                           xFract="0.29883367"
                           y3="2.9899"
                           yFract="0.67586638"
                           z3="6.38514"
                           zFract="0.3791747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73146"
                           xFract="0.20954255"
                           y3="3.12087"
                           yFract="0.70547201"
                           z3="16.74096"
                           zFract="0.99414398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98649"
                           xFract="0.96844896"
                           y3="3.3957"
                           yFract="0.7675981"
                           z3="1.94395"
                           zFract="0.11543939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.72705"
                           xFract="0.12353365"
                           y3="2.35226"
                           yFract="0.53172784"
                           z3="12.74146"
                           zFract="0.75663795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66615"
                           xFract="0.43008123"
                           y3="2.65138"
                           yFract="0.59934417"
                           z3="14.62268"
                           zFract="0.86835219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61154"
                           xFract="0.94810737"
                           y3="2.13311"
                           yFract="0.48218997"
                           z3="8.41037"
                           zFract="0.49944081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38553"
                           xFract="0.12286247"
                           y3="3.48684"
                           yFract="0.78819932"
                           z3="10.71659"
                           zFract="0.63639322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47126"
                           xFract="0.37480205"
                           y3="4.13234"
                           yFract="0.9341147"
                           z3="4.28581"
                           zFract="0.25450824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79915"
                           xFract="0.82104447"
                           y3="0.68396"
                           yFract="0.15460989"
                           z3="6.23293"
                           zFract="0.37013587"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91803"
                           xFract="0.68682476"
                           y3="1.02258"
                           yFract="0.23115469"
                           z3="16.83616"
                           zFract="0.99979733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.5391"
                           xFract="0.43279953"
                           y3="1.16344"
                           yFract="0.26299577"
                           z3="2.19312"
                           zFract="0.13023608"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.52111"
                           xFract="0.59806071"
                           y3="4.38881"
                           yFract="0.99208992"
                           z3="12.72496"
                           zFract="0.75565812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53587"
                           xFract="0.95373071"
                           y3="0.58188"
                           yFract="0.13153488"
                           z3="14.72894"
                           zFract="0.87466233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09623"
                           xFract="0.47096377"
                           y3="4.33357"
                           yFract="0.97960279"
                           z3="8.41714"
                           zFract="0.49984284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50708"
                           xFract="0.63612681"
                           y3="1.28581"
                           yFract="0.2906577"
                           z3="10.52684"
                           zFract="0.62512512"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75654"
                           xFract="0.36411748"
                           y3="1.9112"
                           yFract="0.43202662"
                           z3="4.25807"
                           zFract="0.25286093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60483"
                           xFract="0.84770389"
                           y3="2.98845"
                           yFract="0.67553922"
                           z3="6.25627"
                           zFract="0.37152189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69162"
                           xFract="0.68212407"
                           y3="3.10519"
                           yFract="0.70192808"
                           z3="0.04538"
                           zFract="0.00269484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28458"
                           xFract="0.43930779"
                           y3="3.39391"
                           yFract="0.76719288"
                           z3="2.10663"
                           zFract="0.12509997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99811"
                           xFract="0.65190512"
                           y3="2.30697"
                           yFract="0.52149064"
                           z3="12.64006"
                           zFract="0.75061642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26129"
                           xFract="0.94503089"
                           y3="2.71254"
                           yFract="0.61316996"
                           z3="14.72366"
                           zFract="0.87434878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19631"
                           xFract="0.49059058"
                           y3="2.26848"
                           yFract="0.51278981"
                           z3="8.3661"
                           zFract="0.49681189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1883"
                           xFract="0.63607721"
                           y3="3.56956"
                           yFract="0.80689873"
                           z3="10.51079"
                           zFract="0.62417201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s3s6;s4s12;s13s14;s6;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12;s17s20s25s27;s5s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98391"
                           xFract="0.8545597"
                           y3="4.12457"
                           yFract="0.93235883"
                           z3="4.06022"
                           zFract="0.24111182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1883"
                           xFract="0.32900268"
                           y3="0.85269"
                           yFract="0.1927507"
                           z3="6.47209"
                           zFract="0.38433813"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46316"
                           xFract="0.19373124"
                           y3="0.91184"
                           yFract="0.20612139"
                           z3="16.80485"
                           zFract="0.99793802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.04174"
                           xFract="0.91846389"
                           y3="1.12571"
                           yFract="0.25446746"
                           z3="1.92987"
                           zFract="0.11460326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.59628"
                           xFract="0.12712668"
                           y3="0.09198"
                           yFract="0.0207922"
                           z3="12.66533"
                           zFract="0.75211706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99075"
                           xFract="0.45785143"
                           y3="0.60281"
                           yFract="0.13626554"
                           z3="14.75347"
                           zFract="0.87611901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.0347"
                           xFract="0.99217472"
                           y3="0.05802"
                           yFract="0.01311652"
                           z3="8.4331"
                           zFract="0.50079061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03544"
                           xFract="0.14643914"
                           y3="1.23425"
                           yFract="0.27900202"
                           z3="10.57612"
                           zFract="0.62805156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28902"
                           xFract="0.85009654"
                           y3="1.82457"
                           yFract="0.41244448"
                           z3="4.15787"
                           zFract="0.24691066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.21948"
                           xFract="0.29625693"
                           y3="3.00131"
                           yFract="0.6784456"
                           z3="6.38793"
                           zFract="0.37934038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72733"
                           xFract="0.21111963"
                           y3="3.12767"
                           yFract="0.70700915"
                           z3="16.74598"
                           zFract="0.99444209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99429"
                           xFract="0.97013755"
                           y3="3.39713"
                           yFract="0.76792136"
                           z3="1.95219"
                           zFract="0.11592871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.71683"
                           xFract="0.12529588"
                           y3="2.35015"
                           yFract="0.53125088"
                           z3="12.72902"
                           zFract="0.75589922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65921"
                           xFract="0.42833607"
                           y3="2.64796"
                           yFract="0.59857108"
                           z3="14.62856"
                           zFract="0.86870137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61507"
                           xFract="0.94868087"
                           y3="2.13207"
                           yFract="0.48195488"
                           z3="8.40772"
                           zFract="0.49928345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38508"
                           xFract="0.12192091"
                           y3="3.47773"
                           yFract="0.78614001"
                           z3="10.71942"
                           zFract="0.63656127"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47475"
                           xFract="0.37267551"
                           y3="4.11957"
                           yFract="0.93122804"
                           z3="4.28799"
                           zFract="0.25463769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78694"
                           xFract="0.81813427"
                           y3="0.67936"
                           yFract="0.15357006"
                           z3="6.22695"
                           zFract="0.36978076"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9123"
                           xFract="0.6869203"
                           y3="1.03335"
                           yFract="0.23358925"
                           z3="0.00053"
                           zFract="0.00003147"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54052"
                           xFract="0.43225469"
                           y3="1.15616"
                           yFract="0.26135012"
                           z3="2.19753"
                           zFract="0.13049797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.53399"
                           xFract="0.60001591"
                           y3="4.3838"
                           yFract="0.99095741"
                           z3="12.72095"
                           zFract="0.75541999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54413"
                           xFract="0.95529686"
                           y3="0.58143"
                           yFract="0.13143316"
                           z3="14.73832"
                           zFract="0.87521935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08509"
                           xFract="0.47271735"
                           y3="4.32979"
                           yFract="0.97874832"
                           z3="8.40737"
                           zFract="0.49926266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50688"
                           xFract="0.63565477"
                           y3="1.28198"
                           yFract="0.28979193"
                           z3="10.52523"
                           zFract="0.62502951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76106"
                           xFract="0.36411396"
                           y3="1.90334"
                           yFract="0.43024987"
                           z3="4.24328"
                           zFract="0.25198264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59557"
                           xFract="0.84604821"
                           y3="2.98984"
                           yFract="0.67585343"
                           z3="6.25957"
                           zFract="0.37171786"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68817"
                           xFract="0.6820805"
                           y3="3.11078"
                           yFract="0.7031917"
                           z3="0.03972"
                           zFract="0.00235873"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28116"
                           xFract="0.43909941"
                           y3="3.39799"
                           yFract="0.76811516"
                           z3="2.12058"
                           zFract="0.12592837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99935"
                           xFract="0.65319335"
                           y3="2.31622"
                           yFract="0.5235816"
                           z3="12.62293"
                           zFract="0.74959918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25554"
                           xFract="0.94312198"
                           y3="2.70561"
                           yFract="0.61160343"
                           z3="14.73256"
                           zFract="0.8748773"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20257"
                           xFract="0.49120573"
                           y3="2.26308"
                           yFract="0.51156914"
                           z3="8.36377"
                           zFract="0.49667352"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19016"
                           xFract="0.63626953"
                           y3="3.56804"
                           yFract="0.80655514"
                           z3="10.52214"
                           zFract="0.62484601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s12s19;s13s14;s6;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9864"
                           xFract="0.85520878"
                           y3="4.1260"
                           yFract="0.93268208"
                           z3="4.05391"
                           zFract="0.2407371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18648"
                           xFract="0.32906571"
                           y3="0.8564"
                           yFract="0.19358935"
                           z3="6.47189"
                           zFract="0.38432626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44984"
                           xFract="0.19134066"
                           y3="0.91376"
                           yFract="0.2065554"
                           z3="16.79459"
                           zFract="0.99732874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0489"
                           xFract="0.91976384"
                           y3="1.12481"
                           yFract="0.25426402"
                           z3="1.94374"
                           zFract="0.11542692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.60491"
                           xFract="0.12886699"
                           y3="0.09243"
                           yFract="0.02089392"
                           z3="12.66926"
                           zFract="0.75235043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98902"
                           xFract="0.45724602"
                           y3="0.60045"
                           yFract="0.13573207"
                           z3="14.75855"
                           zFract="0.87642068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.02633"
                           xFract="0.99137821"
                           y3="0.06547"
                           yFract="0.01480059"
                           z3="8.42604"
                           zFract="0.50037136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04136"
                           xFract="0.14887186"
                           y3="1.24552"
                           yFract="0.28154961"
                           z3="10.57501"
                           zFract="0.62798564"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28734"
                           xFract="0.85004683"
                           y3="1.82704"
                           yFract="0.41300283"
                           z3="4.15518"
                           zFract="0.24675091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.2377"
                           xFract="0.29390737"
                           y3="3.01208"
                           yFract="0.68088015"
                           z3="6.39062"
                           zFract="0.37950012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72352"
                           xFract="0.21267023"
                           y3="3.13479"
                           yFract="0.70861862"
                           z3="16.75126"
                           zFract="0.99475563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00165"
                           xFract="0.97172079"
                           y3="3.39839"
                           yFract="0.76820618"
                           z3="1.9613"
                           zFract="0.1164697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.70588"
                           xFract="0.12701679"
                           y3="2.34641"
                           yFract="0.53040545"
                           z3="12.71547"
                           zFract="0.75509457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65277"
                           xFract="0.42681652"
                           y3="2.64567"
                           yFract="0.59805343"
                           z3="14.63551"
                           zFract="0.86911408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6195"
                           xFract="0.94945995"
                           y3="2.13129"
                           yFract="0.48177856"
                           z3="8.40545"
                           zFract="0.49914865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38398"
                           xFract="0.12103764"
                           y3="3.46801"
                           yFract="0.7839428"
                           z3="10.72011"
                           zFract="0.63660225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47939"
                           xFract="0.37033513"
                           y3="4.1069"
                           yFract="0.92836399"
                           z3="4.29021"
                           zFract="0.25476953"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77445"
                           xFract="0.81516699"
                           y3="0.67474"
                           yFract="0.1525257"
                           z3="6.22159"
                           zFract="0.36946246"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90701"
                           xFract="0.68704435"
                           y3="1.04361"
                           yFract="0.23590852"
                           z3="0.00378"
                           zFract="0.00022447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54245"
                           xFract="0.4318323"
                           y3="1.14908"
                           yFract="0.25974969"
                           z3="2.20125"
                           zFract="0.13071887"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.54769"
                           xFract="0.60223335"
                           y3="4.37969"
                           yFract="0.99002835"
                           z3="12.71651"
                           zFract="0.75515633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55137"
                           xFract="0.9565424"
                           y3="0.57991"
                           yFract="0.13108957"
                           z3="14.74752"
                           zFract="0.87576568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07424"
                           xFract="0.47445485"
                           y3="4.32637"
                           yFract="0.97797523"
                           z3="8.3982"
                           zFract="0.49871811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50686"
                           xFract="0.63520554"
                           y3="1.27804"
                           yFract="0.28890129"
                           z3="10.52325"
                           zFract="0.62491193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76493"
                           xFract="0.36402614"
                           y3="1.89586"
                           yFract="0.42855902"
                           z3="4.22936"
                           zFract="0.25115601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58465"
                           xFract="0.84406757"
                           y3="2.99123"
                           yFract="0.67616764"
                           z3="6.26282"
                           zFract="0.37191086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68475"
                           xFract="0.68212417"
                           y3="3.11709"
                           yFract="0.70461807"
                           z3="0.03313"
                           zFract="0.00196739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.27872"
                           xFract="0.43902525"
                           y3="3.40156"
                           yFract="0.76892216"
                           z3="2.13461"
                           zFract="0.12676153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99958"
                           xFract="0.65425222"
                           y3="2.32519"
                           yFract="0.52560927"
                           z3="12.60559"
                           zFract="0.74856946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24869"
                           xFract="0.94109267"
                           y3="2.69952"
                           yFract="0.61022678"
                           z3="14.74194"
                           zFract="0.87543432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20854"
                           xFract="0.49175168"
                           y3="2.25757"
                           yFract="0.51032361"
                           z3="8.36229"
                           zFract="0.49658563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19218"
                           xFract="0.63642536"
                           y3="3.56592"
                           yFract="0.80607591"
                           z3="10.53324"
                           zFract="0.62550518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s19;s13s14;s6;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98948"
                           xFract="0.8559485"
                           y3="4.12721"
                           yFract="0.9329556"
                           z3="4.0477"
                           zFract="0.24036833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18483"
                           xFract="0.32912134"
                           y3="0.85975"
                           yFract="0.19434661"
                           z3="6.4705"
                           zFract="0.38424371"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43662"
                           xFract="0.18895383"
                           y3="0.91554"
                           yFract="0.20695777"
                           z3="16.78509"
                           zFract="0.99676459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05767"
                           xFract="0.92139254"
                           y3="1.12403"
                           yFract="0.2540877"
                           z3="1.95893"
                           zFract="0.11632896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.61324"
                           xFract="0.13065143"
                           y3="0.09379"
                           yFract="0.02120135"
                           z3="12.67425"
                           zFract="0.75264676"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98668"
                           xFract="0.45640703"
                           y3="0.59708"
                           yFract="0.13497028"
                           z3="14.76318"
                           zFract="0.87669563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.01792"
                           xFract="0.99049588"
                           y3="0.07223"
                           yFract="0.01632869"
                           z3="8.41911"
                           zFract="0.49995983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04672"
                           xFract="0.1513012"
                           y3="1.25773"
                           yFract="0.28430968"
                           z3="10.57359"
                           zFract="0.62790132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28559"
                           xFract="0.85012017"
                           y3="1.83072"
                           yFract="0.41383469"
                           z3="4.1521"
                           zFract="0.24656801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.2543"
                           xFract="0.29178115"
                           y3="3.02202"
                           yFract="0.68312708"
                           z3="6.39317"
                           zFract="0.37965155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72009"
                           xFract="0.214186"
                           y3="3.14226"
                           yFract="0.71030721"
                           z3="16.75682"
                           zFract="0.99508581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00844"
                           xFract="0.97316532"
                           y3="3.39941"
                           yFract="0.76843675"
                           z3="1.97112"
                           zFract="0.11705285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.69433"
                           xFract="0.12867545"
                           y3="2.34108"
                           yFract="0.52920061"
                           z3="12.70109"
                           zFract="0.75424063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64686"
                           xFract="0.4255307"
                           y3="2.64453"
                           yFract="0.59779573"
                           z3="14.64339"
                           zFract="0.86958203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62478"
                           xFract="0.95043934"
                           y3="2.13081"
                           yFract="0.48167006"
                           z3="8.40359"
                           zFract="0.49903819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38229"
                           xFract="0.12021789"
                           y3="3.45783"
                           yFract="0.78164162"
                           z3="10.71864"
                           zFract="0.63651496"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.48515"
                           xFract="0.3677981"
                           y3="4.09443"
                           yFract="0.92554514"
                           z3="4.29249"
                           zFract="0.25490492"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76173"
                           xFract="0.8121592"
                           y3="0.67016"
                           yFract="0.15149039"
                           z3="6.21683"
                           zFract="0.36917979"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90221"
                           xFract="0.68721006"
                           y3="1.05339"
                           yFract="0.23811928"
                           z3="0.00648"
                           zFract="0.00038481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54491"
                           xFract="0.43154192"
                           y3="1.14225"
                           yFract="0.25820577"
                           z3="2.20408"
                           zFract="0.13088693"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.56212"
                           xFract="0.60470899"
                           y3="4.3766"
                           yFract="0.98932986"
                           z3="12.71178"
                           zFract="0.75487544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55744"
                           xFract="0.95743005"
                           y3="0.57725"
                           yFract="0.13048828"
                           z3="14.75631"
                           zFract="0.87628766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06374"
                           xFract="0.47616905"
                           y3="4.32335"
                           yFract="0.97729257"
                           z3="8.38973"
                           zFract="0.49821513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50703"
                           xFract="0.63477542"
                           y3="1.27394"
                           yFract="0.28797449"
                           z3="10.52086"
                           zFract="0.62477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76807"
                           xFract="0.36384628"
                           y3="1.88883"
                           yFract="0.42696989"
                           z3="4.21648"
                           zFract="0.25039115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57204"
                           xFract="0.84175608"
                           y3="2.99262"
                           yFract="0.67648184"
                           z3="6.26599"
                           zFract="0.3720991"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68142"
                           xFract="0.68227023"
                           y3="3.12415"
                           yFract="0.70621398"
                           z3="0.02577"
                           zFract="0.00153032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.27737"
                           xFract="0.43909778"
                           y3="3.40454"
                           yFract="0.76959579"
                           z3="2.14858"
                           zFract="0.12759112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99891"
                           xFract="0.65509307"
                           y3="2.33379"
                           yFract="0.5275533"
                           z3="12.58825"
                           zFract="0.74753974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24084"
                           xFract="0.93895688"
                           y3="2.69422"
                           yFract="0.60902872"
                           z3="14.7516"
                           zFract="0.87600797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21421"
                           xFract="0.49223324"
                           y3="2.25201"
                           yFract="0.50906677"
                           z3="8.36174"
                           zFract="0.49655297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19441"
                           xFract="0.63656127"
                           y3="3.56326"
                           yFract="0.80547462"
                           z3="10.54393"
                           zFract="0.62613999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s19;s13s14;s6;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s14s21s24;s6s14s22s29;s2s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99307"
                           xFract="0.85676206"
                           y3="4.12819"
                           yFract="0.93317713"
                           z3="4.04171"
                           zFract="0.24001262"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18327"
                           xFract="0.32915502"
                           y3="0.86275"
                           yFract="0.19502476"
                           z3="6.46788"
                           zFract="0.38408813"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42365"
                           xFract="0.18660464"
                           y3="0.91722"
                           yFract="0.20733753"
                           z3="16.77661"
                           zFract="0.99626102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06796"
                           xFract="0.92333463"
                           y3="1.12339"
                           yFract="0.25394303"
                           z3="1.97523"
                           zFract="0.11729692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.62134"
                           xFract="0.13248804"
                           y3="0.09601"
                           yFract="0.02170318"
                           z3="12.68022"
                           zFract="0.75300128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9838"
                           xFract="0.45534705"
                           y3="0.59269"
                           yFract="0.13397792"
                           z3="14.76728"
                           zFract="0.87693911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.00958"
                           xFract="0.98954361"
                           y3="0.07825"
                           yFract="0.01768951"
                           z3="8.41235"
                           zFract="0.49955839"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05153"
                           xFract="0.15370989"
                           y3="1.27071"
                           yFract="0.28724381"
                           z3="10.57181"
                           zFract="0.62779561"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28375"
                           xFract="0.85030362"
                           y3="1.83553"
                           yFract="0.41492199"
                           z3="4.14871"
                           zFract="0.2463667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.26922"
                           xFract="0.28987304"
                           y3="3.03098"
                           yFract="0.68515249"
                           z3="6.39556"
                           zFract="0.37979348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7171"
                           xFract="0.21565633"
                           y3="3.15009"
                           yFract="0.71207719"
                           z3="16.76268"
                           zFract="0.9954338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01454"
                           xFract="0.9744386"
                           y3="3.40011"
                           yFract="0.76859499"
                           z3="1.98149"
                           zFract="0.11766866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.68228"
                           xFract="0.13026019"
                           y3="2.33423"
                           yFract="0.52765217"
                           z3="12.68617"
                           zFract="0.75335462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6415"
                           xFract="0.42448253"
                           y3="2.64454"
                           yFract="0.59779799"
                           z3="14.65205"
                           zFract="0.8700963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63087"
                           xFract="0.95161572"
                           y3="2.13067"
                           yFract="0.48163842"
                           z3="8.40214"
                           zFract="0.49895208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38008"
                           xFract="0.11946603"
                           y3="3.44735"
                           yFract="0.77927262"
                           z3="10.71501"
                           zFract="0.63629939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49198"
                           xFract="0.36508664"
                           y3="4.08227"
                           yFract="0.92279638"
                           z3="4.29486"
                           zFract="0.25504566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74882"
                           xFract="0.80912553"
                           y3="0.66568"
                           yFract="0.15047769"
                           z3="6.21263"
                           zFract="0.36893038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89794"
                           xFract="0.68742528"
                           y3="1.06269"
                           yFract="0.24022155"
                           z3="0.00881"
                           zFract="0.00052317"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.54798"
                           xFract="0.43140147"
                           y3="1.13569"
                           yFract="0.25672289"
                           z3="2.20589"
                           zFract="0.13099441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.57716"
                           xFract="0.60743063"
                           y3="4.37463"
                           yFract="0.98888454"
                           z3="12.70695"
                           zFract="0.75458862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56218"
                           xFract="0.95792621"
                           y3="0.57343"
                           yFract="0.12962477"
                           z3="14.76448"
                           zFract="0.87677283"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05366"
                           xFract="0.47784962"
                           y3="4.32076"
                           yFract="0.9767071"
                           z3="8.38205"
                           zFract="0.49775906"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50743"
                           xFract="0.63436432"
                           y3="1.26961"
                           yFract="0.28699569"
                           z3="10.51799"
                           zFract="0.62459957"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77044"
                           xFract="0.36357106"
                           y3="1.88229"
                           yFract="0.42549153"
                           z3="4.20479"
                           zFract="0.24969695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55772"
                           xFract="0.83910757"
                           y3="2.99399"
                           yFract="0.67679153"
                           z3="6.26905"
                           zFract="0.37228082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67825"
                           xFract="0.68253464"
                           y3="3.13198"
                           yFract="0.70798395"
                           z3="0.01781"
                           zFract="0.00105763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.27723"
                           xFract="0.43933598"
                           y3="3.40689"
                           yFract="0.770127"
                           z3="2.16235"
                           zFract="0.12840884"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99743"
                           xFract="0.65572562"
                           y3="2.34195"
                           yFract="0.52939787"
                           z3="12.57112"
                           zFract="0.7465225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23209"
                           xFract="0.93673193"
                           y3="2.68969"
                           yFract="0.60800471"
                           z3="14.76135"
                           zFract="0.87658696"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21958"
                           xFract="0.49265269"
                           y3="2.24642"
                           yFract="0.50780315"
                           z3="8.36213"
                           zFract="0.49657613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19687"
                           xFract="0.63668682"
                           y3="3.56011"
                           yFract="0.80476256"
                           z3="10.5540"
                           zFract="0.62673799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s19;s13s14;s6;s10;s8s15;s1s2s9s10s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s13s14s21s24;s6s14s22s29;s2s8s10s15s23s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99709"
                           xFract="0.8576338"
                           y3="4.12894"
                           yFract="0.93334667"
                           z3="4.03606"
                           zFract="0.2396771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18169"
                           xFract="0.32914862"
                           y3="0.86543"
                           yFract="0.19563057"
                           z3="6.4640"
                           zFract="0.38385772"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41106"
                           xFract="0.18432985"
                           y3="0.9189"
                           yFract="0.20771729"
                           z3="16.76941"
                           zFract="0.99583345"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07968"
                           xFract="0.92557022"
                           y3="1.12287"
                           yFract="0.25382549"
                           z3="1.9924"
                           zFract="0.11831654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.62928"
                           xFract="0.13438375"
                           y3="0.09903"
                           yFract="0.02238585"
                           z3="12.68705"
                           zFract="0.75340687"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98043"
                           xFract="0.4540736"
                           y3="0.58726"
                           yFract="0.13275047"
                           z3="14.7708"
                           zFract="0.87714814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.00141"
                           xFract="0.9885342"
                           y3="0.08347"
                           yFract="0.01886948"
                           z3="8.40581"
                           zFract="0.49917002"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05581"
                           xFract="0.15607926"
                           y3="1.28426"
                           yFract="0.29030678"
                           z3="10.56964"
                           zFract="0.62766675"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28179"
                           xFract="0.85058451"
                           y3="1.84141"
                           yFract="0.41625116"
                           z3="4.1451"
                           zFract="0.24615232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28242"
                           xFract="0.28817167"
                           y3="3.03879"
                           yFract="0.68691793"
                           z3="6.39778"
                           zFract="0.37992531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71462"
                           xFract="0.21707089"
                           y3="3.15831"
                           yFract="0.71393532"
                           z3="16.76886"
                           zFract="0.99580079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01987"
                           xFract="0.97551367"
                           y3="3.40039"
                           yFract="0.76865829"
                           z3="1.99224"
                           zFract="0.11830704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.66985"
                           xFract="0.13175544"
                           y3="2.32593"
                           yFract="0.52577596"
                           z3="12.67101"
                           zFract="0.75245436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63667"
                           xFract="0.42366584"
                           y3="2.64568"
                           yFract="0.59805568"
                           z3="14.6613"
                           zFract="0.8706456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63773"
                           xFract="0.95298806"
                           y3="2.13093"
                           yFract="0.48169719"
                           z3="8.40111"
                           zFract="0.49889092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37743"
                           xFract="0.11878222"
                           y3="3.43671"
                           yFract="0.77686745"
                           z3="10.70926"
                           zFract="0.63595793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49984"
                           xFract="0.36222102"
                           y3="4.07053"
                           yFract="0.92014255"
                           z3="4.29731"
                           zFract="0.25519115"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73579"
                           xFract="0.80608757"
                           y3="0.66137"
                           yFract="0.14950341"
                           z3="6.20897"
                           zFract="0.36871303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89427"
                           xFract="0.68770709"
                           y3="1.07154"
                           yFract="0.24222209"
                           z3="0.01091"
                           zFract="0.00064788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.55168"
                           xFract="0.43141826"
                           y3="1.12943"
                           yFract="0.25530781"
                           z3="2.20652"
                           zFract="0.13103183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.59269"
                           xFract="0.61038722"
                           y3="4.37389"
                           yFract="0.98871727"
                           z3="12.70217"
                           zFract="0.75430476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56544"
                           xFract="0.95799589"
                           y3="0.5684"
                           yFract="0.12848774"
                           z3="14.77181"
                           zFract="0.87720811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04408"
                           xFract="0.47948657"
                           y3="4.31865"
                           yFract="0.97623014"
                           z3="8.37525"
                           zFract="0.49735525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5081"
                           xFract="0.63397444"
                           y3="1.2650"
                           yFract="0.2859536"
                           z3="10.51461"
                           zFract="0.62439885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77197"
                           xFract="0.36319582"
                           y3="1.87632"
                           yFract="0.42414201"
                           z3="4.19444"
                           zFract="0.24908233"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5417"
                           xFract="0.836124"
                           y3="2.99534"
                           yFract="0.67709669"
                           z3="6.27196"
                           zFract="0.37245363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67528"
                           xFract="0.68292524"
                           y3="3.14058"
                           yFract="0.70992798"
                           z3="0.00942"
                           zFract="0.0005594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.27839"
                           xFract="0.43975182"
                           y3="3.40856"
                           yFract="0.77050451"
                           z3="2.17577"
                           zFract="0.12920577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99527"
                           xFract="0.65616741"
                           y3="2.3496"
                           yFract="0.53112715"
                           z3="12.55441"
                           zFract="0.74553019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22256"
                           xFract="0.93443793"
                           y3="2.6859"
                           yFract="0.60714798"
                           z3="14.7710"
                           zFract="0.87716001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22465"
                           xFract="0.49301454"
                           y3="2.24084"
                           yFract="0.5065418"
                           z3="8.36349"
                           zFract="0.4966569"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19959"
                           xFract="0.63681693"
                           y3="3.55655"
                           yFract="0.80395783"
                           z3="10.56328"
                           zFract="0.62728907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s13s14s21s24;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00144"
                           xFract="0.85854528"
                           y3="4.12947"
                           yFract="0.93346648"
                           z3="4.03088"
                           zFract="0.23936949"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18002"
                           xFract="0.3290873"
                           y3="0.86778"
                           yFract="0.19616179"
                           z3="6.45885"
                           zFract="0.38355189"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.39902"
                           xFract="0.18216837"
                           y3="0.92063"
                           yFract="0.20810835"
                           z3="16.76371"
                           zFract="0.99549496"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09274"
                           xFract="0.92808396"
                           y3="1.12249"
                           yFract="0.25373959"
                           z3="2.01021"
                           zFract="0.11937417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.63715"
                           xFract="0.13634713"
                           y3="0.10277"
                           yFract="0.02323128"
                           z3="12.6946"
                           zFract="0.75385522"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97664"
                           xFract="0.45259924"
                           y3="0.58078"
                           yFract="0.13128566"
                           z3="14.77369"
                           zFract="0.87731976"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.99351"
                           xFract="0.98748384"
                           y3="0.08786"
                           yFract="0.01986184"
                           z3="8.39955"
                           zFract="0.49879828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05957"
                           xFract="0.15838864"
                           y3="1.29818"
                           yFract="0.2934534"
                           z3="10.56702"
                           zFract="0.62751116"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27968"
                           xFract="0.85094679"
                           y3="1.84827"
                           yFract="0.41780186"
                           z3="4.14136"
                           zFract="0.24593023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.29391"
                           xFract="0.28665813"
                           y3="3.0453"
                           yFract="0.68838952"
                           z3="6.39981"
                           zFract="0.38004586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71271"
                           xFract="0.21841795"
                           y3="3.16692"
                           yFract="0.71588161"
                           z3="16.77537"
                           zFract="0.99618738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02435"
                           xFract="0.97636696"
                           y3="3.40018"
                           yFract="0.76861082"
                           z3="2.00321"
                           zFract="0.11895848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.65716"
                           xFract="0.13315352"
                           y3="2.31632"
                           yFract="0.52360362"
                           z3="12.65588"
                           zFract="0.75155588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63233"
                           xFract="0.42306713"
                           y3="2.6479"
                           yFract="0.59855751"
                           z3="14.67099"
                           zFract="0.87122103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6453"
                           xFract="0.95454685"
                           y3="2.13161"
                           yFract="0.48185091"
                           z3="8.40049"
                           zFract="0.4988541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37442"
                           xFract="0.11817453"
                           y3="3.42612"
                           yFract="0.77447358"
                           z3="10.70144"
                           zFract="0.63549355"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.50867"
                           xFract="0.3592254"
                           y3="4.05932"
                           yFract="0.91760853"
                           z3="4.29986"
                           zFract="0.25534258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72268"
                           xFract="0.80305996"
                           y3="0.65729"
                           yFract="0.14858112"
                           z3="6.2058"
                           zFract="0.36852479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89124"
                           xFract="0.68806334"
                           y3="1.07994"
                           yFract="0.2441209"
                           z3="0.01294"
                           zFract="0.00076843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.55609"
                           xFract="0.43161022"
                           y3="1.12349"
                           yFract="0.25396508"
                           z3="2.20586"
                           zFract="0.13099263"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.60858"
                           xFract="0.61356009"
                           y3="4.37444"
                           yFract="0.9888416"
                           z3="12.69759"
                           zFract="0.75403278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56709"
                           xFract="0.95761589"
                           y3="0.56218"
                           yFract="0.12708171"
                           z3="14.7781"
                           zFract="0.87758164"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03505"
                           xFract="0.48107348"
                           y3="4.31705"
                           yFract="0.97586846"
                           z3="8.36942"
                           zFract="0.49700904"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50904"
                           xFract="0.63360012"
                           y3="1.26006"
                           yFract="0.28483692"
                           z3="10.5107"
                           zFract="0.62416666"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77264"
                           xFract="0.3627189"
                           y3="1.87094"
                           yFract="0.42292586"
                           z3="4.18552"
                           zFract="0.24855262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52405"
                           xFract="0.83281682"
                           y3="2.99665"
                           yFract="0.67739281"
                           z3="6.2747"
                           zFract="0.37261634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67259"
                           xFract="0.6834588"
                           y3="3.14996"
                           yFract="0.71204833"
                           z3="0.00075"
                           zFract="0.00004454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28093"
                           xFract="0.4403587"
                           y3="3.40953"
                           yFract="0.77072378"
                           z3="2.18873"
                           zFract="0.12997539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99255"
                           xFract="0.65643176"
                           y3="2.35665"
                           yFract="0.5327208"
                           z3="12.53833"
                           zFract="0.7445753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21236"
                           xFract="0.93208849"
                           y3="2.68278"
                           yFract="0.6064427"
                           z3="14.78038"
                           zFract="0.87771703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2294"
                           xFract="0.49331826"
                           y3="2.2353"
                           yFract="0.50528948"
                           z3="8.36583"
                           zFract="0.49679585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20258"
                           xFract="0.63696034"
                           y3="3.55264"
                           yFract="0.80307397"
                           z3="10.57157"
                           zFract="0.62778136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s12s19;s1s17s20s25s27;s5s13s14s21s24;s6s14s22s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0060"
                           xFract="0.859473"
                           y3="4.12978"
                           yFract="0.93353656"
                           z3="4.02632"
                           zFract="0.2390987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17815"
                           xFract="0.32894953"
                           y3="0.8698"
                           yFract="0.19661841"
                           z3="6.45247"
                           zFract="0.38317302"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38765"
                           xFract="0.18015501"
                           y3="0.92251"
                           yFract="0.20853332"
                           z3="16.75973"
                           zFract="0.99525861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10705"
                           xFract="0.93085596"
                           y3="1.12223"
                           yFract="0.25368082"
                           z3="2.0284"
                           zFract="0.12045436"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.64504"
                           xFract="0.13838111"
                           y3="0.1071"
                           yFract="0.02421008"
                           z3="12.7027"
                           zFract="0.75433623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97248"
                           xFract="0.4509383"
                           y3="0.57329"
                           yFract="0.12959255"
                           z3="14.77595"
                           zFract="0.87745396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.98599"
                           xFract="0.98640841"
                           y3="0.09137"
                           yFract="0.02065527"
                           z3="8.39359"
                           zFract="0.49844435"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06286"
                           xFract="0.16062184"
                           y3="1.31224"
                           yFract="0.29663166"
                           z3="10.56387"
                           zFract="0.6273241"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2774"
                           xFract="0.85137753"
                           y3="1.85603"
                           yFract="0.41955601"
                           z3="4.13759"
                           zFract="0.24570635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30373"
                           xFract="0.28531215"
                           y3="3.0504"
                           yFract="0.68954237"
                           z3="6.40163"
                           zFract="0.38015394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71142"
                           xFract="0.21968884"
                           y3="3.17593"
                           yFract="0.71791832"
                           z3="16.78223"
                           zFract="0.99659475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02796"
                           xFract="0.97698551"
                           y3="3.3994"
                           yFract="0.7684345"
                           z3="2.01424"
                           zFract="0.11961348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.64432"
                           xFract="0.1344476"
                           y3="2.30553"
                           yFract="0.52116455"
                           z3="12.64104"
                           zFract="0.75067462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62843"
                           xFract="0.42266985"
                           y3="2.65114"
                           yFract="0.59928991"
                           z3="14.68096"
                           zFract="0.87181308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65352"
                           xFract="0.95628489"
                           y3="2.13275"
                           yFract="0.4821086"
                           z3="8.40029"
                           zFract="0.49884222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37113"
                           xFract="0.1176454"
                           y3="3.41574"
                           yFract="0.77212718"
                           z3="10.69165"
                           zFract="0.63491218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51839"
                           xFract="0.35612789"
                           y3="4.04875"
                           yFract="0.91521918"
                           z3="4.3025"
                           zFract="0.25549935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70953"
                           xFract="0.80006067"
                           y3="0.65353"
                           yFract="0.14773117"
                           z3="6.20308"
                           zFract="0.36836326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88889"
                           xFract="0.6885041"
                           y3="1.08791"
                           yFract="0.24592252"
                           z3="0.01503"
                           zFract="0.00089254"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.56124"
                           xFract="0.43198885"
                           y3="1.11792"
                           yFract="0.25270598"
                           z3="2.20383"
                           zFract="0.13087208"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.62468"
                           xFract="0.61692891"
                           y3="4.37636"
                           yFract="0.98927562"
                           z3="12.69336"
                           zFract="0.75378159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56701"
                           xFract="0.95676497"
                           y3="0.55479"
                           yFract="0.1254112"
                           z3="14.78317"
                           zFract="0.87788272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02666"
                           xFract="0.48259388"
                           y3="4.31597"
                           yFract="0.97562433"
                           z3="8.36461"
                           zFract="0.49672341"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5103"
                           xFract="0.63324549"
                           y3="1.25474"
                           yFract="0.28363433"
                           z3="10.50621"
                           zFract="0.62390003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7724"
                           xFract="0.36213731"
                           y3="1.86621"
                           yFract="0.42185664"
                           z3="4.17815"
                           zFract="0.24811496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50485"
                           xFract="0.82920054"
                           y3="2.99791"
                           yFract="0.67767763"
                           z3="6.27726"
                           zFract="0.37276836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67022"
                           xFract="0.68414092"
                           y3="3.1601"
                           yFract="0.71434047"
                           z3="16.83156"
                           zFract="0.99952416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28494"
                           xFract="0.44117084"
                           y3="3.40977"
                           yFract="0.77077803"
                           z3="2.20108"
                           zFract="0.13070878"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98942"
                           xFract="0.65654012"
                           y3="2.36303"
                           yFract="0.534163"
                           z3="12.52305"
                           zFract="0.74366791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20161"
                           xFract="0.92970372"
                           y3="2.6803"
                           yFract="0.6058821"
                           z3="14.78937"
                           zFract="0.8782509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23384"
                           xFract="0.49356582"
                           y3="2.2298"
                           yFract="0.50404621"
                           z3="8.36915"
                           zFract="0.49699301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20588"
                           xFract="0.63713731"
                           y3="3.54849"
                           yFract="0.80213587"
                           z3="10.57867"
                           zFract="0.62820299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01068"
                           xFract="0.86040162"
                           y3="4.12989"
                           yFract="0.93356142"
                           z3="4.02253"
                           zFract="0.23887364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17601"
                           xFract="0.32872274"
                           y3="0.8715"
                           yFract="0.1970027"
                           z3="6.44488"
                           zFract="0.3827223"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.37707"
                           xFract="0.17832231"
                           y3="0.92462"
                           yFract="0.20901029"
                           z3="16.75763"
                           zFract="0.99513391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12249"
                           xFract="0.93386727"
                           y3="1.12213"
                           yFract="0.25365822"
                           z3="2.04673"
                           zFract="0.12154287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.65302"
                           xFract="0.14048584"
                           y3="0.1119"
                           yFract="0.02529512"
                           z3="12.71117"
                           zFract="0.75483922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96801"
                           xFract="0.44910252"
                           y3="0.56479"
                           yFract="0.12767112"
                           z3="14.77758"
                           zFract="0.87755076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.97896"
                           xFract="0.98532492"
                           y3="0.09396"
                           yFract="0.02124074"
                           z3="8.38796"
                           zFract="0.49811002"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06571"
                           xFract="0.16275873"
                           y3="1.32621"
                           yFract="0.29978957"
                           z3="10.56013"
                           zFract="0.62710201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27489"
                           xFract="0.85185026"
                           y3="1.86456"
                           yFract="0.42148421"
                           z3="4.13392"
                           zFract="0.24548841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31195"
                           xFract="0.2841042"
                           y3="3.05395"
                           yFract="0.69034484"
                           z3="6.40324"
                           zFract="0.38024955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71083"
                           xFract="0.22086678"
                           y3="3.18533"
                           yFract="0.72004318"
                           z3="16.78944"
                           zFract="0.99702291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03066"
                           xFract="0.97735132"
                           y3="3.39796"
                           yFract="0.76810899"
                           z3="2.02516"
                           zFract="0.12026196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.63145"
                           xFract="0.13563453"
                           y3="2.29374"
                           yFract="0.51849942"
                           z3="12.62675"
                           zFract="0.74982602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6249"
                           xFract="0.42245351"
                           y3="2.65534"
                           yFract="0.60023932"
                           z3="14.69104"
                           zFract="0.87241167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66231"
                           xFract="0.95818989"
                           y3="2.13438"
                           yFract="0.48247707"
                           z3="8.40048"
                           zFract="0.49885351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36765"
                           xFract="0.11719754"
                           y3="3.40575"
                           yFract="0.76986894"
                           z3="10.68001"
                           zFract="0.63422095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52895"
                           xFract="0.35295184"
                           y3="4.03894"
                           yFract="0.91300163"
                           z3="4.30522"
                           zFract="0.25566088"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69638"
                           xFract="0.7971066"
                           y3="0.65017"
                           yFract="0.14697164"
                           z3="6.20075"
                           zFract="0.3682249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88726"
                           xFract="0.6890406"
                           y3="1.09548"
                           yFract="0.24763372"
                           z3="0.01728"
                           zFract="0.00102615"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.5672"
                           xFract="0.43256901"
                           y3="1.11273"
                           yFract="0.25153279"
                           z3="2.2004"
                           zFract="0.1306684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.64086"
                           xFract="0.62047163"
                           y3="4.37968"
                           yFract="0.99002611"
                           z3="12.68958"
                           zFract="0.75355712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56512"
                           xFract="0.955432"
                           y3="0.54627"
                           yFract="0.12348525"
                           z3="14.78688"
                           zFract="0.87810303"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01896"
                           xFract="0.48404024"
                           y3="4.31543"
                           yFract="0.97550226"
                           z3="8.36089"
                           zFract="0.4965025"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51187"
                           xFract="0.63290407"
                           y3="1.2490"
                           yFract="0.28233681"
                           z3="10.50115"
                           zFract="0.62359954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77126"
                           xFract="0.36145639"
                           y3="1.86216"
                           yFract="0.42094114"
                           z3="4.17236"
                           zFract="0.24777113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.48422"
                           xFract="0.82529868"
                           y3="2.99912"
                           yFract="0.67795115"
                           z3="6.27963"
                           zFract="0.3729091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66822"
                           xFract="0.68498023"
                           y3="3.17099"
                           yFract="0.71680215"
                           z3="16.82283"
                           zFract="0.99900574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29045"
                           xFract="0.44219299"
                           y3="3.40927"
                           yFract="0.77066501"
                           z3="2.21271"
                           zFract="0.13139941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98603"
                           xFract="0.65651167"
                           y3="2.36865"
                           yFract="0.53543339"
                           z3="12.50877"
                           zFract="0.74281991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19042"
                           xFract="0.92729723"
                           y3="2.67839"
                           yFract="0.60545034"
                           z3="14.79782"
                           zFract="0.87875269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23798"
                           xFract="0.49375917"
                           y3="2.22434"
                           yFract="0.50281198"
                           z3="8.37343"
                           zFract="0.49724717"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20949"
                           xFract="0.63735689"
                           y3="3.54418"
                           yFract="0.80116159"
                           z3="10.58441"
                           zFract="0.62854385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01533"
                           xFract="0.86130401"
                           y3="4.12982"
                           yFract="0.9335456"
                           z3="4.01967"
                           zFract="0.2387038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1735"
                           xFract="0.32838508"
                           y3="0.87286"
                           yFract="0.19731012"
                           z3="6.43616"
                           zFract="0.38220447"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.36739"
                           xFract="0.17670195"
                           y3="0.92705"
                           yFract="0.20955959"
                           z3="16.75751"
                           zFract="0.99512678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13897"
                           xFract="0.93709912"
                           y3="1.12218"
                           yFract="0.25366952"
                           z3="2.06498"
                           zFract="0.12262663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.6612"
                           xFract="0.14266588"
                           y3="0.11702"
                           yFract="0.0264525"
                           z3="12.71983"
                           zFract="0.75535348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96326"
                           xFract="0.44710568"
                           y3="0.55535"
                           yFract="0.12553721"
                           z3="14.77861"
                           zFract="0.87761193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.97251"
                           xFract="0.98424647"
                           y3="0.09559"
                           yFract="0.0216092"
                           z3="8.38268"
                           zFract="0.49779647"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06816"
                           xFract="0.16478228"
                           y3="1.33987"
                           yFract="0.30287742"
                           z3="10.55571"
                           zFract="0.62683953"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27213"
                           xFract="0.85234978"
                           y3="1.87376"
                           yFract="0.42356387"
                           z3="4.13045"
                           zFract="0.24528235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31865"
                           xFract="0.28300958"
                           y3="3.05587"
                           yFract="0.69077886"
                           z3="6.40465"
                           zFract="0.38033328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71096"
                           xFract="0.22194784"
                           y3="3.19512"
                           yFract="0.72225621"
                           z3="16.79702"
                           zFract="0.99747304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03246"
                           xFract="0.9774607"
                           y3="3.39581"
                           yFract="0.76762298"
                           z3="2.03581"
                           zFract="0.1208944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.61867"
                           xFract="0.13671229"
                           y3="2.28114"
                           yFract="0.5156512"
                           z3="12.61323"
                           zFract="0.74902315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62167"
                           xFract="0.4223897"
                           y3="2.66037"
                           yFract="0.60137635"
                           z3="14.70108"
                           zFract="0.87300789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67161"
                           xFract="0.96025238"
                           y3="2.13652"
                           yFract="0.48296082"
                           z3="8.40104"
                           zFract="0.49888676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36404"
                           xFract="0.11683842"
                           y3="3.39632"
                           yFract="0.7677373"
                           z3="10.66663"
                           zFract="0.6334264"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54026"
                           xFract="0.34972616"
                           y3="4.02999"
                           yFract="0.91097848"
                           z3="4.3080"
                           zFract="0.25582597"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68329"
                           xFract="0.79421966"
                           y3="0.6473"
                           yFract="0.14632287"
                           z3="6.19876"
                           zFract="0.36810672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88638"
                           xFract="0.68968098"
                           y3="1.10267"
                           yFract="0.24925902"
                           z3="0.01978"
                           zFract="0.00117461"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.5740"
                           xFract="0.43335995"
                           y3="1.10795"
                           yFract="0.25045227"
                           z3="2.19555"
                           zFract="0.13038039"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.65695"
                           xFract="0.62415948"
                           y3="4.38444"
                           yFract="0.99110211"
                           z3="12.68636"
                           zFract="0.7533659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56136"
                           xFract="0.95361315"
                           y3="0.53669"
                           yFract="0.1213197"
                           z3="14.78914"
                           zFract="0.87823724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01203"
                           xFract="0.48539915"
                           y3="4.31545"
                           yFract="0.97550678"
                           z3="8.35827"
                           zFract="0.49634691"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51377"
                           xFract="0.6325764"
                           y3="1.24281"
                           yFract="0.28093756"
                           z3="10.49552"
                           zFract="0.62326521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76921"
                           xFract="0.36067418"
                           y3="1.85879"
                           yFract="0.42017935"
                           z3="4.16819"
                           zFract="0.2475235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46231"
                           xFract="0.82113719"
                           y3="3.00025"
                           yFract="0.67820658"
                           z3="6.28179"
                           zFract="0.37303737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66663"
                           xFract="0.68598118"
                           y3="3.1826"
                           yFract="0.71942659"
                           z3="16.8143"
                           zFract="0.9984992"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.2975"
                           xFract="0.44343298"
                           y3="3.40803"
                           yFract="0.77038471"
                           z3="2.2235"
                           zFract="0.13204017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98254"
                           xFract="0.65636758"
                           y3="2.37342"
                           yFract="0.53651165"
                           z3="12.49565"
                           zFract="0.74204079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17891"
                           xFract="0.92488574"
                           y3="2.67699"
                           yFract="0.60513387"
                           z3="14.80565"
                           zFract="0.87921767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24183"
                           xFract="0.49390026"
                           y3="2.21892"
                           yFract="0.50158679"
                           z3="8.37862"
                           zFract="0.49755537"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21342"
                           xFract="0.63763571"
                           y3="3.53984"
                           yFract="0.80018054"
                           z3="10.58859"
                           zFract="0.62879208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01985"
                           xFract="0.86216061"
                           y3="4.12957"
                           yFract="0.93348909"
                           z3="4.0179"
                           zFract="0.23859869"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17055"
                           xFract="0.32792173"
                           y3="0.87387"
                           yFract="0.19753843"
                           z3="6.42638"
                           zFract="0.38162369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35869"
                           xFract="0.1753164"
                           y3="0.92986"
                           yFract="0.21019478"
                           z3="16.75942"
                           zFract="0.99524021"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15637"
                           xFract="0.94053256"
                           y3="1.12242"
                           yFract="0.25372378"
                           z3="2.08293"
                           zFract="0.12369257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.66963"
                           xFract="0.14491408"
                           y3="0.12231"
                           yFract="0.0276483"
                           z3="12.72849"
                           zFract="0.75586774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95829"
                           xFract="0.44496631"
                           y3="0.54503"
                           yFract="0.12320438"
                           z3="14.7791"
                           zFract="0.87764102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.96677"
                           xFract="0.9831985"
                           y3="0.09626"
                           yFract="0.02176065"
                           z3="8.37779"
                           zFract="0.49750609"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07025"
                           xFract="0.16667093"
                           y3="1.35296"
                           yFract="0.30583641"
                           z3="10.55052"
                           zFract="0.62653133"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26908"
                           xFract="0.85285469"
                           y3="1.88351"
                           yFract="0.42576786"
                           z3="4.12729"
                           zFract="0.2450947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32394"
                           xFract="0.28199885"
                           y3="3.05609"
                           yFract="0.69082859"
                           z3="6.40585"
                           zFract="0.38040454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71187"
                           xFract="0.22291803"
                           y3="3.20528"
                           yFract="0.72455288"
                           z3="16.80495"
                           zFract="0.99794396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0334"
                           xFract="0.97731355"
                           y3="3.39288"
                           yFract="0.76696065"
                           z3="2.04606"
                           zFract="0.12150308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.6061"
                           xFract="0.13768338"
                           y3="2.26796"
                           yFract="0.51267186"
                           z3="12.60068"
                           zFract="0.74827788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61864"
                           xFract="0.42244869"
                           y3="2.66614"
                           yFract="0.60268066"
                           z3="14.71092"
                           zFract="0.87359223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68133"
                           xFract="0.96245812"
                           y3="2.1392"
                           yFract="0.48356663"
                           z3="8.40194"
                           zFract="0.49894021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36038"
                           xFract="0.11657047"
                           y3="3.38761"
                           yFract="0.7657684"
                           z3="10.65168"
                           zFract="0.63253861"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55223"
                           xFract="0.34647979"
                           y3="4.0220"
                           yFract="0.90917234"
                           z3="4.3108"
                           zFract="0.25599224"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67029"
                           xFract="0.79141476"
                           y3="0.6450"
                           yFract="0.14580296"
                           z3="6.19707"
                           zFract="0.36800636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88626"
                           xFract="0.69042832"
                           y3="1.10949"
                           yFract="0.25080068"
                           z3="0.02261"
                           zFract="0.00134267"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.58168"
                           xFract="0.4343729"
                           y3="1.10361"
                           yFract="0.24947121"
                           z3="2.18932"
                           zFract="0.13001042"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.67284"
                           xFract="0.62797207"
                           y3="4.39065"
                           yFract="0.99250588"
                           z3="12.68378"
                           zFract="0.75321269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55572"
                           xFract="0.95131775"
                           y3="0.52615"
                           yFract="0.11893713"
                           z3="14.7899"
                           zFract="0.87828237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00594"
                           xFract="0.48665691"
                           y3="4.31603"
                           yFract="0.97563789"
                           z3="8.35679"
                           zFract="0.49625902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51601"
                           xFract="0.63226104"
                           y3="1.23614"
                           yFract="0.27942981"
                           z3="10.48933"
                           zFract="0.62289763"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76627"
                           xFract="0.35979572"
                           y3="1.85611"
                           yFract="0.41957354"
                           z3="4.16563"
                           zFract="0.24737148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43929"
                           xFract="0.81674936"
                           y3="3.0013"
                           yFract="0.67844393"
                           z3="6.28375"
                           zFract="0.37315376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66548"
                           xFract="0.68714513"
                           y3="3.19489"
                           yFract="0.72220474"
                           z3="16.80613"
                           zFract="0.99801403"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.30607"
                           xFract="0.44488916"
                           y3="3.40607"
                           yFract="0.76994165"
                           z3="2.23337"
                           zFract="0.13262629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97912"
                           xFract="0.65613435"
                           y3="2.37728"
                           yFract="0.5373842"
                           z3="12.48387"
                           zFract="0.74134125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16719"
                           xFract="0.92248401"
                           y3="2.67604"
                           yFract="0.60491912"
                           z3="14.81275"
                           zFract="0.87963929"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24539"
                           xFract="0.49398685"
                           y3="2.21352"
                           yFract="0.50036612"
                           z3="8.38469"
                           zFract="0.49791583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21768"
                           xFract="0.63798592"
                           y3="3.53556"
                           yFract="0.79921305"
                           z3="10.59108"
                           zFract="0.62893994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0241"
                           xFract="0.86294966"
                           y3="4.12919"
                           yFract="0.93340319"
                           z3="4.01739"
                           zFract="0.2385684"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16707"
                           xFract="0.32731167"
                           y3="0.8745"
                           yFract="0.19768084"
                           z3="6.41566"
                           zFract="0.3809871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35103"
                           xFract="0.17418982"
                           y3="0.93316"
                           yFract="0.21094075"
                           z3="16.76336"
                           zFract="0.99547418"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17458"
                           xFract="0.94414717"
                           y3="1.12286"
                           yFract="0.25382325"
                           z3="2.10037"
                           zFract="0.12472822"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.6784"
                           xFract="0.1472311"
                           y3="0.12762"
                           yFract="0.02884863"
                           z3="12.73695"
                           zFract="0.75637013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95312"
                           xFract="0.44269511"
                           y3="0.53389"
                           yFract="0.12068618"
                           z3="14.77912"
                           zFract="0.87764221"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.96184"
                           xFract="0.98219495"
                           y3="0.09592"
                           yFract="0.0216838"
                           z3="8.37327"
                           zFract="0.49723767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07204"
                           xFract="0.16841268"
                           y3="1.36527"
                           yFract="0.30861908"
                           z3="10.54449"
                           zFract="0.62617324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26567"
                           xFract="0.85333434"
                           y3="1.89366"
                           yFract="0.42806226"
                           z3="4.12456"
                           zFract="0.24493258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32793"
                           xFract="0.28104256"
                           y3="3.05454"
                           yFract="0.69047821"
                           z3="6.40684"
                           zFract="0.38046333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71357"
                           xFract="0.223772"
                           y3="3.21578"
                           yFract="0.7269264"
                           z3="16.81321"
                           zFract="0.99843447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03352"
                           xFract="0.9769132"
                           y3="3.38913"
                           yFract="0.76611297"
                           z3="2.05574"
                           zFract="0.12207792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.59386"
                           xFract="0.13855031"
                           y3="2.25443"
                           yFract="0.50961341"
                           z3="12.5893"
                           zFract="0.7476021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61572"
                           xFract="0.42259364"
                           y3="2.67248"
                           yFract="0.60411382"
                           z3="14.72043"
                           zFract="0.87415697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69139"
                           xFract="0.96478919"
                           y3="2.1424"
                           yFract="0.48428999"
                           z3="8.40313"
                           zFract="0.49901087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35674"
                           xFract="0.11639807"
                           y3="3.37978"
                           yFract="0.76399843"
                           z3="10.6353"
                           zFract="0.6315659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56475"
                           xFract="0.34324442"
                           y3="4.01506"
                           yFract="0.90760355"
                           z3="4.31359"
                           zFract="0.25615792"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65743"
                           xFract="0.78871073"
                           y3="0.64335"
                           yFract="0.14542997"
                           z3="6.19562"
                           zFract="0.36792026"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88691"
                           xFract="0.6912891"
                           y3="1.11598"
                           yFract="0.25226774"
                           z3="0.02579"
                           zFract="0.00153151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.59024"
                           xFract="0.43561011"
                           y3="1.09973"
                           yFract="0.24859414"
                           z3="2.18178"
                           zFract="0.12956267"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.68837"
                           xFract="0.63187581"
                           y3="4.39829"
                           yFract="0.99423291"
                           z3="12.68187"
                           zFract="0.75309927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54825"
                           xFract="0.94857029"
                           y3="0.51478"
                           yFract="0.11636694"
                           z3="14.78918"
                           zFract="0.87823961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00076"
                           xFract="0.48779869"
                           y3="4.31716"
                           yFract="0.97589333"
                           z3="8.35642"
                           zFract="0.49623705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51858"
                           xFract="0.63195828"
                           y3="1.22901"
                           yFract="0.27781807"
                           z3="10.48263"
                           zFract="0.62249975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76247"
                           xFract="0.35882802"
                           y3="1.85413"
                           yFract="0.41912596"
                           z3="4.16463"
                           zFract="0.24731209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41533"
                           xFract="0.81216734"
                           y3="3.00226"
                           yFract="0.67866093"
                           z3="6.28549"
                           zFract="0.37325709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66478"
                           xFract="0.68846838"
                           y3="3.20781"
                           yFract="0.72512531"
                           z3="16.79848"
                           zFract="0.99755974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31616"
                           xFract="0.44656378"
                           y3="3.40341"
                           yFract="0.76934036"
                           z3="2.24223"
                           zFract="0.13315243"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97592"
                           xFract="0.65583228"
                           y3="2.38015"
                           yFract="0.53803297"
                           z3="12.47355"
                           zFract="0.74072841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15539"
                           xFract="0.92010956"
                           y3="2.67547"
                           yFract="0.60479026"
                           z3="14.81906"
                           zFract="0.88001401"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2487"
                           xFract="0.49402676"
                           y3="2.20814"
                           yFract="0.49914997"
                           z3="8.39154"
                           zFract="0.49832261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22226"
                           xFract="0.63841912"
                           y3="3.53146"
                           yFract="0.79828624"
                           z3="10.59173"
                           zFract="0.62897854"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02795"
                           xFract="0.86364571"
                           y3="4.12868"
                           yFract="0.93328791"
                           z3="4.01828"
                           zFract="0.23862125"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16302"
                           xFract="0.32654256"
                           y3="0.87471"
                           yFract="0.19772831"
                           z3="6.40412"
                           zFract="0.38030181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34446"
                           xFract="0.17333654"
                           y3="0.93699"
                           yFract="0.21180652"
                           z3="16.76925"
                           zFract="0.99582395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19348"
                           xFract="0.94792059"
                           y3="1.12351"
                           yFract="0.25397018"
                           z3="2.11712"
                           zFract="0.1257229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.68755"
                           xFract="0.14960669"
                           y3="0.13279"
                           yFract="0.03001731"
                           z3="12.74502"
                           zFract="0.75684936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94779"
                           xFract="0.44031233"
                           y3="0.52204"
                           yFract="0.11800749"
                           z3="14.77876"
                           zFract="0.87762083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.9578"
                           xFract="0.98125374"
                           y3="0.09459"
                           yFract="0.02138315"
                           z3="8.36915"
                           zFract="0.49699301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07358"
                           xFract="0.16999022"
                           y3="1.37656"
                           yFract="0.31117119"
                           z3="10.53753"
                           zFract="0.62575993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26189"
                           xFract="0.85377207"
                           y3="1.90408"
                           yFract="0.4304177"
                           z3="4.12235"
                           zFract="0.24480134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33074"
                           xFract="0.28011496"
                           y3="3.0512"
                           yFract="0.6897232"
                           z3="6.40764"
                           zFract="0.38051084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71607"
                           xFract="0.22450438"
                           y3="3.22659"
                           yFract="0.72937"
                           z3="16.8218"
                           zFract="0.99894457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03289"
                           xFract="0.97627221"
                           y3="3.38455"
                           yFract="0.76507766"
                           z3="2.06475"
                           zFract="0.12261297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.58206"
                           xFract="0.13931867"
                           y3="2.24079"
                           yFract="0.5065301"
                           z3="12.57925"
                           zFract="0.74700529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6128"
                           xFract="0.42278605"
                           y3="2.67924"
                           yFract="0.60564191"
                           z3="14.72947"
                           zFract="0.8746938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70169"
                           xFract="0.96722602"
                           y3="2.14612"
                           yFract="0.4851309"
                           z3="8.40458"
                           zFract="0.49909698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35316"
                           xFract="0.11632582"
                           y3="3.37294"
                           yFract="0.76245225"
                           z3="10.61769"
                           zFract="0.63052015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57772"
                           xFract="0.34005207"
                           y3="4.00928"
                           yFract="0.90629698"
                           z3="4.31632"
                           zFract="0.25632004"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64475"
                           xFract="0.78612558"
                           y3="0.64244"
                           yFract="0.14522426"
                           z3="6.19438"
                           zFract="0.36784662"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88834"
                           xFract="0.69226641"
                           y3="1.12215"
                           yFract="0.25366247"
                           z3="0.02934"
                           zFract="0.00174232"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.5997"
                           xFract="0.43707663"
                           y3="1.09632"
                           yFract="0.24782331"
                           z3="2.17304"
                           zFract="0.12904365"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.70342"
                           xFract="0.63584043"
                           y3="4.4073"
                           yFract="0.99626962"
                           z3="12.68066"
                           zFract="0.75302741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53899"
                           xFract="0.94539668"
                           y3="0.50274"
                           yFract="0.1136453"
                           z3="14.78707"
                           zFract="0.87811431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00346"
                           xFract="0.48881244"
                           y3="4.31882"
                           yFract="0.97626858"
                           z3="8.35714"
                           zFract="0.49627981"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52148"
                           xFract="0.63166814"
                           y3="1.22142"
                           yFract="0.27610235"
                           z3="10.47548"
                           zFract="0.62207516"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75786"
                           xFract="0.35777975"
                           y3="1.85284"
                           yFract="0.41883435"
                           z3="4.16512"
                           zFract="0.24734119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39064"
                           xFract="0.80743111"
                           y3="3.00312"
                           yFract="0.67885533"
                           z3="6.28703"
                           zFract="0.37334854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66455"
                           xFract="0.68994694"
                           y3="3.22129"
                           yFract="0.72817246"
                           z3="16.79149"
                           zFract="0.99714465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.32771"
                           xFract="0.44845075"
                           y3="3.4001"
                           yFract="0.76859214"
                           z3="2.25003"
                           zFract="0.13361562"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97309"
                           xFract="0.65548623"
                           y3="2.38199"
                           yFract="0.5384489"
                           z3="12.46483"
                           zFract="0.74021058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14363"
                           xFract="0.91777572"
                           y3="2.67519"
                           yFract="0.60472697"
                           z3="14.82449"
                           zFract="0.88033646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25176"
                           xFract="0.49401659"
                           y3="2.20275"
                           yFract="0.49793156"
                           z3="8.3991"
                           zFract="0.49877156"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22716"
                           xFract="0.63894887"
                           y3="3.52766"
                           yFract="0.79742725"
                           z3="10.59047"
                           zFract="0.62890372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13s14;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03126"
                           xFract="0.86422475"
                           y3="4.12807"
                           yFract="0.93315002"
                           z3="4.02071"
                           zFract="0.23876556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15832"
                           xFract="0.32559195"
                           y3="0.87444"
                           yFract="0.19766728"
                           z3="6.39191"
                           zFract="0.37957673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33898"
                           xFract="0.17276558"
                           y3="0.94143"
                           yFract="0.21281018"
                           z3="16.77694"
                           zFract="0.99628061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21293"
                           xFract="0.95183106"
                           y3="1.12442"
                           yFract="0.25417589"
                           z3="2.13301"
                           zFract="0.12666651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.69711"
                           xFract="0.1520275"
                           y3="0.13765"
                           yFract="0.03111591"
                           z3="12.75252"
                           zFract="0.75729474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94232"
                           xFract="0.43783434"
                           y3="0.50959"
                           yFract="0.11519317"
                           z3="14.77814"
                           zFract="0.87758401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95474"
                           xFract="0.98039022"
                           y3="0.09225"
                           yFract="0.02085419"
                           z3="8.36543"
                           zFract="0.4967721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07492"
                           xFract="0.1713907"
                           y3="1.38663"
                           yFract="0.31344751"
                           z3="10.5296"
                           zFract="0.62528902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25768"
                           xFract="0.85413918"
                           y3="1.91462"
                           yFract="0.43280027"
                           z3="4.12075"
                           zFract="0.24470632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33251"
                           xFract="0.27918977"
                           y3="3.04608"
                           yFract="0.68856583"
                           z3="6.40824"
                           zFract="0.38054647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71939"
                           xFract="0.22510902"
                           y3="3.23769"
                           yFract="0.73187915"
                           z3="16.83068"
                           zFract="0.9994719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03159"
                           xFract="0.97540512"
                           y3="3.37913"
                           yFract="0.76385247"
                           z3="2.07295"
                           zFract="0.12309992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.57084"
                           xFract="0.13999045"
                           y3="2.2273"
                           yFract="0.50348069"
                           z3="12.57067"
                           zFract="0.74649577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60979"
                           xFract="0.42299024"
                           y3="2.68626"
                           yFract="0.60722878"
                           z3="14.73791"
                           zFract="0.875195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71216"
                           xFract="0.96975265"
                           y3="2.15034"
                           yFract="0.48608483"
                           z3="8.40622"
                           zFract="0.49919437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.3497"
                           xFract="0.11635892"
                           y3="3.36724"
                           yFract="0.76116377"
                           z3="10.59904"
                           zFract="0.62941264"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59099"
                           xFract="0.33693887"
                           y3="4.00472"
                           yFract="0.90526619"
                           z3="4.31893"
                           zFract="0.25647503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63228"
                           xFract="0.78367196"
                           y3="0.64233"
                           yFract="0.1451994"
                           z3="6.19333"
                           zFract="0.36778427"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89054"
                           xFract="0.69336168"
                           y3="1.12803"
                           yFract="0.25499164"
                           z3="0.03324"
                           zFract="0.00197392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.61004"
                           xFract="0.43876854"
                           y3="1.09338"
                           yFract="0.24715873"
                           z3="2.16325"
                           zFract="0.12846228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.71786"
                           xFract="0.63983482"
                           y3="4.41763"
                           yFract="0.99860472"
                           z3="12.6801"
                           zFract="0.75299416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52806"
                           xFract="0.94183738"
                           y3="0.49018"
                           yFract="0.11080611"
                           z3="14.78369"
                           zFract="0.8779136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00666"
                           xFract="0.48968302"
                           y3="4.32098"
                           yFract="0.97675684"
                           z3="8.35889"
                           zFract="0.49638373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5247"
                           xFract="0.63139317"
                           y3="1.21341"
                           yFract="0.27429169"
                           z3="10.46794"
                           zFract="0.6216274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75252"
                           xFract="0.35666429"
                           y3="1.85222"
                           yFract="0.4186942"
                           z3="4.1670"
                           zFract="0.24745283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.36544"
                           xFract="0.80258147"
                           y3="3.00386"
                           yFract="0.6790226"
                           z3="6.28836"
                           zFract="0.37342752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66479"
                           xFract="0.69157401"
                           y3="3.23527"
                           yFract="0.73133264"
                           z3="16.78529"
                           zFract="0.99677647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.34066"
                           xFract="0.45054284"
                           y3="3.39618"
                           yFract="0.76770602"
                           z3="2.25671"
                           zFract="0.13401231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97076"
                           xFract="0.65511487"
                           y3="2.38274"
                           yFract="0.53861843"
                           z3="12.45778"
                           zFract="0.73979192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13204"
                           xFract="0.91550002"
                           y3="2.67513"
                           yFract="0.6047134"
                           z3="14.82902"
                           zFract="0.88060547"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25459"
                           xFract="0.49395914"
                           y3="2.19734"
                           yFract="0.49670863"
                           z3="8.40726"
                           zFract="0.49925613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23237"
                           xFract="0.63958339"
                           y3="3.52425"
                           yFract="0.79665642"
                           z3="10.58724"
                           zFract="0.62871191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;s3;s1s4s9;s5s8;s6s11s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s19;s13;s6;s10;s8s15;s1s2s9s17s20;s1s2s9s15s18;s3s11s14;s1s17s20s25;s5s13s14s21s24;s6s14s22s27s29;s2s8s10s15s23s24s26;s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03392"
                           xFract="0.86466976"
                           y3="4.1274"
                           yFract="0.93299856"
                           z3="4.02478"
                           zFract="0.23900725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15293"
                           xFract="0.32444862"
                           y3="0.87366"
                           yFract="0.19749096"
                           z3="6.3792"
                           zFract="0.37882196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33461"
                           xFract="0.17248651"
                           y3="0.94653"
                           yFract="0.21396303"
                           z3="16.78625"
                           zFract="0.99683348"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2328"
                           xFract="0.95585315"
                           y3="1.12559"
                           yFract="0.25444037"
                           z3="2.14789"
                           zFract="0.12755015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.7071"
                           xFract="0.15448163"
                           y3="0.14206"
                           yFract="0.0321128"
                           z3="12.75928"
                           zFract="0.75769618"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93674"
                           xFract="0.43528169"
                           y3="0.49667"
                           yFract="0.1122726"
                           z3="14.77737"
                           zFract="0.87753829"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95273"
                           xFract="0.97961923"
                           y3="0.08891"
                           yFract="0.02009918"
                           z3="8.36208"
                           zFract="0.49657316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0761"
                           xFract="0.1726005"
                           y3="1.39529"
                           yFract="0.3154051"
                           z3="10.52065"
                           zFract="0.62475753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25301"
                           xFract="0.8544106"
                           y3="1.92511"
                           yFract="0.43517153"
                           z3="4.11982"
                           zFract="0.2446511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33335"
                           xFract="0.27824884"
                           y3="3.03921"
                           yFract="0.68701286"
                           z3="6.40865"
                           zFract="0.38057082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72351"
                           xFract="0.22558192"
                           y3="3.24901"
                           yFract="0.73443803"
                           z3="0.00024"
                           zFract="0.00001425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02974"
                           xFract="0.97433655"
                           y3="3.37288"
                           yFract="0.76243966"
                           z3="2.08025"
                           zFract="0.12353342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.5603"
                           xFract="0.14057431"
                           y3="2.21421"
                           yFract="0.5005217"
                           z3="12.56366"
                           zFract="0.74607949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60659"
                           xFract="0.42316514"
                           y3="2.69335"
                           yFract="0.60883147"
                           z3="14.74565"
                           zFract="0.87565463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7227"
                           xFract="0.9723427"
                           y3="2.1550"
                           yFract="0.48713823"
                           z3="8.40799"
                           zFract="0.49929948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34641"
                           xFract="0.11649776"
                           y3="3.36277"
                           yFract="0.76015333"
                           z3="10.57957"
                           zFract="0.62825643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60443"
                           xFract="0.33393933"
                           y3="4.00146"
                           yFract="0.90452926"
                           z3="4.32135"
                           zFract="0.25661874"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62006"
                           xFract="0.78136562"
                           y3="0.64309"
                           yFract="0.14537119"
                           z3="6.19243"
                           zFract="0.36773082"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8935"
                           xFract="0.69457634"
                           y3="1.13365"
                           yFract="0.25626204"
                           z3="0.03746"
                           zFract="0.00222452"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62123"
                           xFract="0.44068111"
                           y3="1.09092"
                           yFract="0.24660265"
                           z3="2.15257"
                           zFract="0.12782806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.28567"
                           xFract="0.64382206"
                           y3="0.00534"
                           yFract="0.00120783"
                           z3="12.68014"
                           zFract="0.75299653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51561"
                           xFract="0.93794774"
                           y3="0.47733"
                           yFract="0.10790137"
                           z3="14.77922"
                           zFract="0.87764815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00878"
                           xFract="0.49039417"
                           y3="4.3236"
                           yFract="0.9773491"
                           z3="8.36159"
                           zFract="0.49654407"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52822"
                           xFract="0.63113624"
                           y3="1.20504"
                           yFract="0.27239966"
                           z3="10.46011"
                           zFract="0.62116243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7465"
                           xFract="0.35548917"
                           y3="1.85225"
                           yFract="0.41870098"
                           z3="4.17016"
                           zFract="0.24764048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33996"
                           xFract="0.79766233"
                           y3="3.00447"
                           yFract="0.67916048"
                           z3="6.28949"
                           zFract="0.37349463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66549"
                           xFract="0.69333635"
                           y3="3.24965"
                           yFract="0.73458323"
                           z3="16.78004"
                           zFract="0.9964647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.3549"
                           xFract="0.45282644"
                           y3="3.39172"
                           yFract="0.76669785"
                           z3="2.26226"
                           zFract="0.13434189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96904"
                           xFract="0.65474199"
                           y3="2.38242"
                           yFract="0.5385461"
                           z3="12.45247"
                           zFract="0.73947659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12073"
                           xFract="0.91329496"
                           y3="2.67521"
                           yFract="0.60473148"
                           z3="14.83258"
                           zFract="0.88081688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25721"
                           xFract="0.49385719"
                           y3="2.1919"
                           yFract="0.49547892"
                           z3="8.41589"
                           zFract="0.49976861"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23789"
                           xFract="0.64033398"
                           y3="3.52133"
                           yFract="0.79599636"
                           z3="10.58205"
                           zFract="0.6284037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s9s12s19;s5s6;s6s21;s10;s8s15s21;s1s2s9s17s20;s1s2s9s10s15s18;s3s14;s1s11s12s17s20s25;s5s13s14s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03581"
                           xFract="0.86496064"
                           y3="4.1267"
                           yFract="0.93284033"
                           z3="4.03057"
                           zFract="0.23935108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14681"
                           xFract="0.32309569"
                           y3="0.87229"
                           yFract="0.19718127"
                           z3="6.36616"
                           zFract="0.37804759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33133"
                           xFract="0.17249882"
                           y3="0.95232"
                           yFract="0.21527186"
                           z3="16.79693"
                           zFract="0.9974677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25295"
                           xFract="0.95996283"
                           y3="1.12705"
                           yFract="0.25477041"
                           z3="2.16166"
                           zFract="0.12836786"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.71753"
                           xFract="0.15695522"
                           y3="0.14588"
                           yFract="0.03297631"
                           z3="12.76512"
                           zFract="0.75804298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93109"
                           xFract="0.43268142"
                           y3="0.48345"
                           yFract="0.10928422"
                           z3="14.7766"
                           zFract="0.87749256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95181"
                           xFract="0.97895312"
                           y3="0.08461"
                           yFract="0.01912717"
                           z3="8.35911"
                           zFract="0.49639679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07716"
                           xFract="0.1736071"
                           y3="1.40236"
                           yFract="0.31700327"
                           z3="10.51069"
                           zFract="0.62416607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24786"
                           xFract="0.85456092"
                           y3="1.93536"
                           yFract="0.43748854"
                           z3="4.11964"
                           zFract="0.24464041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33338"
                           xFract="0.27727547"
                           y3="3.03065"
                           yFract="0.68507788"
                           z3="6.40888"
                           zFract="0.38058447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72839"
                           xFract="0.2259275"
                           y3="3.26052"
                           yFract="0.73703987"
                           z3="0.00958"
                           zFract="0.0005689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02742"
                           xFract="0.97308668"
                           y3="3.36584"
                           yFract="0.76084827"
                           z3="2.08657"
                           zFract="0.12390872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.55055"
                           xFract="0.14107585"
                           y3="2.20176"
                           yFract="0.49770738"
                           z3="12.5583"
                           zFract="0.74576119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60311"
                           xFract="0.42327053"
                           y3="2.70031"
                           yFract="0.61040478"
                           z3="14.75259"
                           zFract="0.87606676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73319"
                           xFract="0.97496592"
                           y3="2.16004"
                           yFract="0.48827752"
                           z3="8.40983"
                           zFract="0.49940875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34332"
                           xFract="0.11674665"
                           y3="3.35962"
                           yFract="0.75944127"
                           z3="10.5595"
                           zFract="0.6270646"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61788"
                           xFract="0.33109042"
                           y3="3.99955"
                           yFract="0.90409751"
                           z3="4.32352"
                           zFract="0.2567476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6081"
                           xFract="0.77921302"
                           y3="0.64476"
                           yFract="0.14574869"
                           z3="6.19168"
                           zFract="0.36768628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89721"
                           xFract="0.69591071"
                           y3="1.13903"
                           yFract="0.25747819"
                           z3="0.04193"
                           zFract="0.00248997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.63322"
                           xFract="0.44280115"
                           y3="1.08891"
                           yFract="0.24614829"
                           z3="2.14122"
                           zFract="0.12715406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.29856"
                           xFract="0.64776733"
                           y3="0.01792"
                           yFract="0.00405154"
                           z3="12.68068"
                           zFract="0.7530286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50184"
                           xFract="0.93378951"
                           y3="0.46439"
                           yFract="0.10497628"
                           z3="14.77388"
                           zFract="0.87733104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00982"
                           xFract="0.49094023"
                           y3="4.32663"
                           yFract="0.97803403"
                           z3="8.36513"
                           zFract="0.49675428"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53202"
                           xFract="0.63090022"
                           y3="1.19637"
                           yFract="0.27043981"
                           z3="10.45211"
                           zFract="0.62068736"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73988"
                           xFract="0.35426894"
                           y3="1.85292"
                           yFract="0.41885243"
                           z3="4.17444"
                           zFract="0.24789465"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31442"
                           xFract="0.79271449"
                           y3="3.00493"
                           yFract="0.67926446"
                           z3="6.29044"
                           zFract="0.37355104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66662"
                           xFract="0.69521903"
                           y3="3.26435"
                           yFract="0.73790617"
                           z3="16.77584"
                           zFract="0.99621529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37031"
                           xFract="0.45528596"
                           y3="3.38679"
                           yFract="0.76558342"
                           z3="2.26665"
                           zFract="0.13460258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96803"
                           xFract="0.65438716"
                           y3="2.38103"
                           yFract="0.53823189"
                           z3="12.44892"
                           zFract="0.73926578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10982"
                           xFract="0.9111716"
                           y3="2.67532"
                           yFract="0.60475635"
                           z3="14.83516"
                           zFract="0.88097009"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25964"
                           xFract="0.49371239"
                           y3="2.18641"
                           yFract="0.49423791"
                           z3="8.42486"
                           zFract="0.50030129"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24371"
                           xFract="0.64120546"
                           y3="3.51896"
                           yFract="0.79546062"
                           z3="10.57497"
                           zFract="0.62798327"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s10;s2s7s9s15;s4;s4s12s19;s5s6;s6s21;s10;s8s15s21;s1s2s9s17s20;s1s2s9s10s15;s3s14;s1s11s12s17s20s25;s5s13s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03681"
                           xFract="0.86507841"
                           y3="4.12601"
                           yFract="0.93268435"
                           z3="4.0381"
                           zFract="0.23979824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13995"
                           xFract="0.32152557"
                           y3="0.87028"
                           yFract="0.19672691"
                           z3="6.35299"
                           zFract="0.37726551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.32912"
                           xFract="0.1728031"
                           y3="0.95884"
                           yFract="0.2167457"
                           z3="16.80872"
                           zFract="0.99816783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.27322"
                           xFract="0.9641299"
                           y3="1.12881"
                           yFract="0.25516826"
                           z3="2.17423"
                           zFract="0.12911432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.72838"
                           xFract="0.15942851"
                           y3="0.14897"
                           yFract="0.03367481"
                           z3="12.7699"
                           zFract="0.75832683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92537"
                           xFract="0.43004937"
                           y3="0.47007"
                           yFract="0.10625967"
                           z3="14.77597"
                           zFract="0.87745515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95202"
                           xFract="0.97840198"
                           y3="0.07937"
                           yFract="0.01794267"
                           z3="8.35649"
                           zFract="0.49624121"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07814"
                           xFract="0.17440363"
                           y3="1.40771"
                           yFract="0.31821264"
                           z3="10.49977"
                           zFract="0.62351759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24222"
                           xFract="0.85456897"
                           y3="1.9452"
                           yFract="0.43971287"
                           z3="4.12024"
                           zFract="0.24467604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33274"
                           xFract="0.27625356"
                           y3="3.0205"
                           yFract="0.68278347"
                           z3="6.40891"
                           zFract="0.38058626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73399"
                           xFract="0.22614683"
                           y3="3.27216"
                           yFract="0.73967109"
                           z3="0.01908"
                           zFract="0.00113305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02476"
                           xFract="0.97168887"
                           y3="3.35808"
                           yFract="0.75909412"
                           z3="2.09185"
                           zFract="0.12422227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.54166"
                           xFract="0.14150624"
                           y3="2.19017"
                           yFract="0.49508746"
                           z3="12.5546"
                           zFract="0.74554147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59927"
                           xFract="0.42327154"
                           y3="2.70697"
                           yFract="0.61191027"
                           z3="14.75866"
                           zFract="0.87642722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74354"
                           xFract="0.97759451"
                           y3="2.16537"
                           yFract="0.48948237"
                           z3="8.41165"
                           zFract="0.49951683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34047"
                           xFract="0.11710452"
                           y3="3.35785"
                           yFract="0.75904116"
                           z3="10.53907"
                           zFract="0.62585138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63117"
                           xFract="0.32843106"
                           y3="3.99904"
                           yFract="0.90398222"
                           z3="4.32535"
                           zFract="0.25685628"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59645"
                           xFract="0.77722736"
                           y3="0.64737"
                           yFract="0.14633868"
                           z3="6.19106"
                           zFract="0.36764947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90163"
                           xFract="0.69736033"
                           y3="1.1442"
                           yFract="0.25864687"
                           z3="0.04657"
                           zFract="0.00276551"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.64596"
                           xFract="0.44511548"
                           y3="1.08732"
                           yFract="0.24578888"
                           z3="2.12942"
                           zFract="0.12645333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31052"
                           xFract="0.65163112"
                           y3="0.03139"
                           yFract="0.00709643"
                           z3="12.68158"
                           zFract="0.75308204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48696"
                           xFract="0.92942755"
                           y3="0.45157"
                           yFract="0.10207832"
                           z3="14.76791"
                           zFract="0.87697652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00976"
                           xFract="0.49130825"
                           y3="4.32999"
                           yFract="0.97879355"
                           z3="8.36939"
                           zFract="0.49700726"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53607"
                           xFract="0.63069054"
                           y3="1.1875"
                           yFract="0.26843475"
                           z3="10.44407"
                           zFract="0.62020991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73276"
                           xFract="0.35301976"
                           y3="1.8542"
                           yFract="0.41914178"
                           z3="4.1797"
                           zFract="0.24820701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28904"
                           xFract="0.78778102"
                           y3="3.00524"
                           yFract="0.67933453"
                           z3="6.29123"
                           zFract="0.37359795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66816"
                           xFract="0.69720345"
                           y3="3.27924"
                           yFract="0.74127205"
                           z3="16.77279"
                           zFract="0.99603417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38675"
                           xFract="0.45790191"
                           y3="3.38146"
                           yFract="0.76437858"
                           z3="2.2699"
                           zFract="0.13479558"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.9678"
                           xFract="0.65406974"
                           y3="2.37862"
                           yFract="0.53768711"
                           z3="12.4471"
                           zFract="0.7391577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09941"
                           xFract="0.9091416"
                           y3="2.67539"
                           yFract="0.60477217"
                           z3="14.83676"
                           zFract="0.8810651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2619"
                           xFract="0.49353092"
                           y3="2.18089"
                           yFract="0.49299012"
                           z3="8.43401"
                           zFract="0.50084465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.24981"
                           xFract="0.6422007"
                           y3="3.5172"
                           yFract="0.79506278"
                           z3="10.56611"
                           zFract="0.62745712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1s4;s2;;s1s4s9;s5s8;s6s13;s7;s8s13;s1s10;s2s7s9;s4;s4s12s19;s5s6;s6s21;s10;s8s15s21;s1s2s9s17s20;s1s2s9s10;s3s14;s1s11s12s17s20s25;s5s13s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03684"
                           xFract="0.86501195"
                           y3="4.12537"
                           yFract="0.93253968"
                           z3="4.04736"
                           zFract="0.24034814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13233"
                           xFract="0.31972754"
                           y3="0.86757"
                           yFract="0.19611431"
                           z3="6.33988"
                           zFract="0.37648698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.32794"
                           xFract="0.17339379"
                           y3="0.96611"
                           yFract="0.21838908"
                           z3="16.82133"
                           zFract="0.99891666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.29346"
                           xFract="0.96832502"
                           y3="1.13087"
                           yFract="0.25563393"
                           z3="2.18556"
                           zFract="0.12978714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.73961"
                           xFract="0.16188126"
                           y3="0.15122"
                           yFract="0.03418342"
                           z3="12.77348"
                           zFract="0.75853943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91959"
                           xFract="0.42740558"
                           y3="0.45669"
                           yFract="0.10323513"
                           z3="14.77561"
                           zFract="0.87743377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95336"
                           xFract="0.97797146"
                           y3="0.07324"
                           yFract="0.01655698"
                           z3="8.3542"
                           zFract="0.49610522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07904"
                           xFract="0.17497993"
                           y3="1.41125"
                           yFract="0.31901286"
                           z3="10.4880"
                           zFract="0.62281865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23609"
                           xFract="0.85441441"
                           y3="1.95445"
                           yFract="0.44180383"
                           z3="4.12164"
                           zFract="0.24475918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33152"
                           xFract="0.27518243"
                           y3="3.00891"
                           yFract="0.68016355"
                           z3="6.40874"
                           zFract="0.38057616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74025"
                           xFract="0.22624487"
                           y3="3.28387"
                           yFract="0.74231813"
                           z3="0.02868"
                           zFract="0.00170313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02185"
                           xFract="0.97016978"
                           y3="3.34968"
                           yFract="0.7571953"
                           z3="2.09607"
                           zFract="0.12447287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.53371"
                           xFract="0.14187581"
                           y3="2.17967"
                           yFract="0.49271394"
                           z3="12.55254"
                           zFract="0.74541914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5950"
                           xFract="0.42313299"
                           y3="2.71314"
                           yFract="0.613305"
                           z3="14.76381"
                           zFract="0.87673304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75366"
                           xFract="0.98019955"
                           y3="2.17089"
                           yFract="0.49073017"
                           z3="8.41337"
                           zFract="0.49961897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33788"
                           xFract="0.11757313"
                           y3="3.35751"
                           yFract="0.75896431"
                           z3="10.51852"
                           zFract="0.62463104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64413"
                           xFract="0.3259968"
                           y3="3.99995"
                           yFract="0.90418792"
                           z3="4.32677"
                           zFract="0.2569406"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58513"
                           xFract="0.7754148"
                           y3="0.65094"
                           yFract="0.14714567"
                           z3="6.19059"
                           zFract="0.36762156"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90676"
                           xFract="0.6989286"
                           y3="1.14919"
                           yFract="0.25977486"
                           z3="0.05129"
                           zFract="0.0030458"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65937"
                           xFract="0.44760506"
                           y3="1.08612"
                           yFract="0.24551762"
                           z3="2.11741"
                           zFract="0.12574012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.32145"
                           xFract="0.65537127"
                           y3="0.04555"
                           yFract="0.0102973"
                           z3="12.68269"
                           zFract="0.75314796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47122"
                           xFract="0.92493679"
                           y3="0.4391"
                           yFract="0.09925947"
                           z3="14.76154"
                           zFract="0.87659824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00863"
                           xFract="0.49149845"
                           y3="4.33363"
                           yFract="0.97961637"
                           z3="8.3742"
                           zFract="0.4972929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54034"
                           xFract="0.63051488"
                           y3="1.17855"
                           yFract="0.2664116"
                           z3="10.43613"
                           zFract="0.6197384"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7252"
                           xFract="0.35175227"
                           y3="1.85608"
                           yFract="0.41956675"
                           z3="4.18576"
                           zFract="0.24856687"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26405"
                           xFract="0.78290468"
                           y3="3.00538"
                           yFract="0.67936617"
                           z3="6.29187"
                           zFract="0.37363596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67005"
                           xFract="0.69926543"
                           y3="3.29421"
                           yFract="0.74465602"
                           z3="16.77097"
                           zFract="0.99592609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.40406"
                           xFract="0.4606554"
                           y3="3.37584"
                           yFract="0.76310818"
                           z3="2.27201"
                           zFract="0.13492088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96837"
                           xFract="0.65380156"
                           y3="2.37526"
                           yFract="0.53692758"
                           z3="12.44698"
                           zFract="0.73915058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08962"
                           xFract="0.90721828"
                           y3="2.67533"
                           yFract="0.6047586"
                           z3="14.83736"
                           zFract="0.88110073"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26402"
                           xFract="0.49331752"
                           y3="2.17533"
                           yFract="0.49173328"
                           z3="8.44316"
                           zFract="0.50138801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2562"
                           xFract="0.64332505"
                           y3="3.51608"
                           yFract="0.7948096"
                           z3="10.55564"
                           zFract="0.62683538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;;s1s4;s2;;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s4;s4s12s19;s5s6;s6s21;s10;s8s15s21;s1s2s9s17s20;s1s2s9s10;s3s14;s1s11s12s17s20s25;s5s13s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0358"
                           xFract="0.86474619"
                           y3="4.12482"
                           yFract="0.93241535"
                           z3="4.0583"
                           zFract="0.2409978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.12396"
                           xFract="0.3176934"
                           y3="0.86407"
                           yFract="0.19532313"
                           z3="6.32704"
                           zFract="0.37572449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.32777"
                           xFract="0.17426697"
                           y3="0.97413"
                           yFract="0.220202"
                           z3="16.83448"
                           zFract="0.99969756"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.31352"
                           xFract="0.9725188"
                           y3="1.13323"
                           yFract="0.25616741"
                           z3="2.19561"
                           zFract="0.13038395"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.75114"
                           xFract="0.16428762"
                           y3="0.15254"
                           yFract="0.03448181"
                           z3="12.77575"
                           zFract="0.75867423"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91377"
                           xFract="0.42477203"
                           y3="0.44347"
                           yFract="0.10024675"
                           z3="14.77566"
                           zFract="0.87743674"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95581"
                           xFract="0.97766443"
                           y3="0.06628"
                           yFract="0.01498368"
                           z3="8.3522"
                           zFract="0.49598645"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07987"
                           xFract="0.17533117"
                           y3="1.41292"
                           yFract="0.31939036"
                           z3="10.4755"
                           zFract="0.62207635"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22948"
                           xFract="0.85407999"
                           y3="1.96294"
                           yFract="0.44372299"
                           z3="4.12385"
                           zFract="0.24489042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32985"
                           xFract="0.27405359"
                           y3="2.99603"
                           yFract="0.67725203"
                           z3="6.40836"
                           zFract="0.38055359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74709"
                           xFract="0.22623049"
                           y3="3.29559"
                           yFract="0.74496743"
                           z3="0.0383"
                           zFract="0.0022744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0188"
                           xFract="0.96856339"
                           y3="3.34075"
                           yFract="0.75517667"
                           z3="2.09924"
                           zFract="0.12466112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.52672"
                           xFract="0.14220211"
                           y3="2.17045"
                           yFract="0.49062976"
                           z3="12.55207"
                           zFract="0.74539123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59027"
                           xFract="0.42282527"
                           y3="2.71861"
                           yFract="0.61454149"
                           z3="14.76802"
                           zFract="0.87698305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76343"
                           xFract="0.98274285"
                           y3="2.17647"
                           yFract="0.49199153"
                           z3="8.41491"
                           zFract="0.49971042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33556"
                           xFract="0.11815163"
                           y3="3.35861"
                           yFract="0.75921296"
                           z3="10.49811"
                           zFract="0.62341902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65656"
                           xFract="0.32382566"
                           y3="4.00227"
                           yFract="0.90471235"
                           z3="4.32772"
                           zFract="0.25699702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57415"
                           xFract="0.77377617"
                           y3="0.65546"
                           yFract="0.14816742"
                           z3="6.19029"
                           zFract="0.36760374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91256"
                           xFract="0.70060994"
                           y3="1.15402"
                           yFract="0.26086668"
                           z3="0.05597"
                           zFract="0.00332372"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67335"
                           xFract="0.45024465"
                           y3="1.08526"
                           yFract="0.24532322"
                           z3="2.10543"
                           zFract="0.12502871"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.33128"
                           xFract="0.65894919"
                           y3="0.06018"
                           yFract="0.01360441"
                           z3="12.68382"
                           zFract="0.75321506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45488"
                           xFract="0.92039412"
                           y3="0.42721"
                           yFract="0.09657174"
                           z3="14.75504"
                           zFract="0.87621225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00646"
                           xFract="0.49150765"
                           y3="4.33747"
                           yFract="0.98048441"
                           z3="8.37939"
                           zFract="0.4976011"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5448"
                           xFract="0.63038206"
                           y3="1.16965"
                           yFract="0.26439976"
                           z3="10.42844"
                           zFract="0.61928174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7173"
                           xFract="0.35048603"
                           y3="1.85856"
                           yFract="0.42012735"
                           z3="4.19245"
                           zFract="0.24896415"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23965"
                           xFract="0.7781235"
                           y3="3.00534"
                           yFract="0.67935712"
                           z3="6.2924"
                           zFract="0.37366743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67226"
                           xFract="0.70138554"
                           y3="3.30914"
                           yFract="0.74803094"
                           z3="16.77041"
                           zFract="0.99589283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.42207"
                           xFract="0.46352332"
                           y3="3.37002"
                           yFract="0.76179258"
                           z3="2.27303"
                           zFract="0.13498145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96976"
                           xFract="0.6536001"
                           y3="2.37107"
                           yFract="0.53598043"
                           z3="12.44846"
                           zFract="0.73923846"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08052"
                           xFract="0.90540744"
                           y3="2.67507"
                           yFract="0.60469983"
                           z3="14.83698"
                           zFract="0.88107817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26604"
                           xFract="0.49308229"
                           y3="2.16975"
                           yFract="0.49047192"
                           z3="8.45214"
                           zFract="0.50192128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26286"
                           xFract="0.64457572"
                           y3="3.51561"
                           yFract="0.79470336"
                           z3="10.54379"
                           zFract="0.62613168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;;s1s4;s2;;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s4;s4s12s19;s5s6;s6s21;s10;s8s15s21;s1s2s9s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03363"
                           xFract="0.86427391"
                           y3="4.1244"
                           yFract="0.93232041"
                           z3="4.07081"
                           zFract="0.24174069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11486"
                           xFract="0.31542254"
                           y3="0.85974"
                           yFract="0.19434434"
                           z3="6.31467"
                           zFract="0.37498991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.32855"
                           xFract="0.17541429"
                           y3="0.98293"
                           yFract="0.22219124"
                           z3="0.00829"
                           zFract="0.00049229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.33324"
                           xFract="0.97667653"
                           y3="1.13586"
                           yFract="0.25676193"
                           z3="2.20442"
                           zFract="0.13090712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.7629"
                           xFract="0.16662372"
                           y3="0.15284"
                           yFract="0.03454963"
                           z3="12.77662"
                           zFract="0.75872589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9079"
                           xFract="0.42216487"
                           y3="0.43057"
                           yFract="0.0973307"
                           z3="14.77625"
                           zFract="0.87747178"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.95932"
                           xFract="0.97747901"
                           y3="0.05856"
                           yFract="0.01323857"
                           z3="8.35046"
                           zFract="0.49588312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08062"
                           xFract="0.17545539"
                           y3="1.41272"
                           yFract="0.31934515"
                           z3="10.46244"
                           zFract="0.62130079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2224"
                           xFract="0.85355071"
                           y3="1.97052"
                           yFract="0.44543644"
                           z3="4.12686"
                           zFract="0.24506916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32784"
                           xFract="0.27286699"
                           y3="2.98205"
                           yFract="0.67409186"
                           z3="6.40774"
                           zFract="0.38051678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75442"
                           xFract="0.22611454"
                           y3="3.30726"
                           yFract="0.74760543"
                           z3="0.04787"
                           zFract="0.00284271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0157"
                           xFract="0.96690086"
                           y3="3.33141"
                           yFract="0.75306537"
                           z3="2.10139"
                           zFract="0.12478879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.52071"
                           xFract="0.14249932"
                           y3="2.16267"
                           yFract="0.4888711"
                           z3="12.55307"
                           zFract="0.74545062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58503"
                           xFract="0.42232277"
                           y3="2.72324"
                           yFract="0.6155881"
                           z3="14.77129"
                           zFract="0.87717723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77278"
                           xFract="0.98519828"
                           y3="2.1820"
                           yFract="0.49324159"
                           z3="8.41616"
                           zFract="0.49978465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33353"
                           xFract="0.11883498"
                           y3="3.36114"
                           yFract="0.75978487"
                           z3="10.47811"
                           zFract="0.62223134"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6683"
                           xFract="0.32194558"
                           y3="4.00597"
                           yFract="0.90554873"
                           z3="4.32813"
                           zFract="0.25702136"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56354"
                           xFract="0.7723151"
                           y3="0.66091"
                           yFract="0.14939939"
                           z3="6.19018"
                           zFract="0.36759721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91901"
                           xFract="0.70240497"
                           y3="1.15873"
                           yFract="0.26193138"
                           z3="0.06049"
                           zFract="0.00359213"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68782"
                           xFract="0.45301068"
                           y3="1.08467"
                           yFract="0.24518985"
                           z3="2.09375"
                           zFract="0.1243351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.33991"
                           xFract="0.66231933"
                           y3="0.07505"
                           yFract="0.01696578"
                           z3="12.68479"
                           zFract="0.75327267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43821"
                           xFract="0.91587388"
                           y3="0.41609"
                           yFract="0.09405806"
                           z3="14.74863"
                           zFract="0.87583159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00331"
                           xFract="0.49133857"
                           y3="4.34143"
                           yFract="0.98137956"
                           z3="8.38478"
                           zFract="0.49792118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54942"
                           xFract="0.63030205"
                           y3="1.16094"
                           yFract="0.26243087"
                           z3="10.42118"
                           zFract="0.61885061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70911"
                           xFract="0.34922744"
                           y3="1.86161"
                           yFract="0.4208168"
                           z3="4.1996"
                           zFract="0.24938875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.21604"
                           xFract="0.77347323"
                           y3="3.00509"
                           yFract="0.67930061"
                           z3="6.29284"
                           zFract="0.37369356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67471"
                           xFract="0.70353567"
                           y3="3.32392"
                           yFract="0.75137196"
                           z3="16.77114"
                           zFract="0.99593618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.4406"
                           xFract="0.46647947"
                           y3="3.36408"
                           yFract="0.76044985"
                           z3="2.27299"
                           zFract="0.13497908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97196"
                           xFract="0.6534747"
                           y3="2.36615"
                           yFract="0.53486827"
                           z3="12.45143"
                           zFract="0.73941483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0722"
                           xFract="0.90371764"
                           y3="2.67453"
                           yFract="0.60457776"
                           z3="14.83565"
                           zFract="0.88099918"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26798"
                           xFract="0.49283252"
                           y3="2.16418"
                           yFract="0.48921282"
                           z3="8.46076"
                           zFract="0.50243317"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26978"
                           xFract="0.64594624"
                           y3="3.51575"
                           yFract="0.79473501"
                           z3="10.5308"
                           zFract="0.62536028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03029"
                           xFract="0.86359519"
                           y3="4.12418"
                           yFract="0.93227068"
                           z3="4.08472"
                           zFract="0.24256672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.10507"
                           xFract="0.31291375"
                           y3="0.8545"
                           yFract="0.19315983"
                           z3="6.30297"
                           zFract="0.37429512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33026"
                           xFract="0.17682844"
                           y3="0.99248"
                           yFract="0.22435002"
                           z3="0.02165"
                           zFract="0.00128566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.35248"
                           xFract="0.98076856"
                           y3="1.13874"
                           yFract="0.25741296"
                           z3="2.21202"
                           zFract="0.13135844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.77479"
                           xFract="0.16886546"
                           y3="0.15208"
                           yFract="0.03437783"
                           z3="12.77602"
                           zFract="0.75869026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90198"
                           xFract="0.41960443"
                           y3="0.41817"
                           yFract="0.09452768"
                           z3="14.77749"
                           zFract="0.87754542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.96383"
                           xFract="0.97741137"
                           y3="0.05015"
                           yFract="0.01133749"
                           z3="8.34892"
                           zFract="0.49579167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08126"
                           xFract="0.17534898"
                           y3="1.41067"
                           yFract="0.31888175"
                           z3="10.44903"
                           zFract="0.62050445"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21489"
                           xFract="0.85282083"
                           y3="1.97707"
                           yFract="0.44691707"
                           z3="4.13063"
                           zFract="0.24529304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3256"
                           xFract="0.27162595"
                           y3="2.96719"
                           yFract="0.67073276"
                           z3="6.40686"
                           zFract="0.38046452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76212"
                           xFract="0.22591372"
                           y3="3.31882"
                           yFract="0.75021857"
                           z3="0.05729"
                           zFract="0.00340211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01265"
                           xFract="0.96521422"
                           y3="3.32177"
                           yFract="0.75088625"
                           z3="2.10261"
                           zFract="0.12486124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.51567"
                           xFract="0.14278635"
                           y3="2.15648"
                           yFract="0.48747185"
                           z3="12.55541"
                           zFract="0.74558957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57929"
                           xFract="0.42160936"
                           y3="2.72687"
                           yFract="0.61640866"
                           z3="14.77366"
                           zFract="0.87731797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78162"
                           xFract="0.98752901"
                           y3="2.18731"
                           yFract="0.49444191"
                           z3="8.41705"
                           zFract="0.4998375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33176"
                           xFract="0.11962342"
                           y3="3.36505"
                           yFract="0.76066872"
                           z3="10.45875"
                           zFract="0.62108167"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.67918"
                           xFract="0.32038304"
                           y3="4.01099"
                           yFract="0.9066835"
                           z3="4.32794"
                           zFract="0.25701008"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55328"
                           xFract="0.77102087"
                           y3="0.66723"
                           yFract="0.15082802"
                           z3="6.19032"
                           zFract="0.36760552"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92608"
                           xFract="0.70430895"
                           y3="1.16333"
                           yFract="0.26297121"
                           z3="0.06474"
                           zFract="0.00384452"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70268"
                           xFract="0.45587679"
                           y3="1.08429"
                           yFract="0.24510396"
                           z3="2.08261"
                           zFract="0.12367356"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3473"
                           xFract="0.66544558"
                           y3="0.08991"
                           yFract="0.02032488"
                           z3="12.6854"
                           zFract="0.75330889"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4215"
                           xFract="0.91145658"
                           y3="0.40595"
                           yFract="0.09176591"
                           z3="14.74256"
                           zFract="0.87547113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00074"
                           xFract="0.49099557"
                           y3="4.34541"
                           yFract="0.98227924"
                           z3="8.39014"
                           zFract="0.49823948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55416"
                           xFract="0.63028621"
                           y3="1.15259"
                           yFract="0.26054335"
                           z3="10.4145"
                           zFract="0.61845393"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70072"
                           xFract="0.34799526"
                           y3="1.86524"
                           yFract="0.42163736"
                           z3="4.20703"
                           zFract="0.24982997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.19342"
                           xFract="0.76899304"
                           y3="3.00463"
                           yFract="0.67919662"
                           z3="6.29322"
                           zFract="0.37371613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67736"
                           xFract="0.70569105"
                           y3="3.3384"
                           yFract="0.75464516"
                           z3="16.77313"
                           zFract="0.99605436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.45947"
                           xFract="0.46950218"
                           y3="3.35814"
                           yFract="0.75910711"
                           z3="2.27196"
                           zFract="0.13491791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97493"
                           xFract="0.65343335"
                           y3="2.36064"
                           yFract="0.53362273"
                           z3="12.45575"
                           zFract="0.73967137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0647"
                           xFract="0.90215107"
                           y3="2.67366"
                           yFract="0.60438109"
                           z3="14.83341"
                           zFract="0.88086616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26988"
                           xFract="0.49257718"
                           y3="2.15863"
                           yFract="0.48795825"
                           z3="8.46883"
                           zFract="0.5029124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27695"
                           xFract="0.64742899"
                           y3="3.51645"
                           yFract="0.79489325"
                           z3="10.51695"
                           zFract="0.62453781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02575"
                           xFract="0.86270642"
                           y3="4.12418"
                           yFract="0.93227068"
                           z3="4.09986"
                           zFract="0.24346579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09463"
                           xFract="0.31017035"
                           y3="0.84831"
                           yFract="0.19176058"
                           z3="6.29215"
                           zFract="0.37365259"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33284"
                           xFract="0.17849767"
                           y3="1.00278"
                           yFract="0.22667833"
                           z3="0.03473"
                           zFract="0.0020624"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.37109"
                           xFract="0.98476099"
                           y3="1.14183"
                           yFract="0.25811145"
                           z3="2.21848"
                           zFract="0.13174206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.78669"
                           xFract="0.17098597"
                           y3="0.15023"
                           yFract="0.03395964"
                           z3="12.77392"
                           zFract="0.75856556"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8960"
                           xFract="0.41710345"
                           y3="0.4064"
                           yFract="0.09186707"
                           z3="14.77946"
                           zFract="0.8776624"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.96925"
                           xFract="0.97745292"
                           y3="0.04113"
                           yFract="0.00929853"
                           z3="8.34755"
                           zFract="0.49571032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08178"
                           xFract="0.17501902"
                           y3="1.40685"
                           yFract="0.31801824"
                           z3="10.43552"
                           zFract="0.61970218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2070"
                           xFract="0.85188884"
                           y3="1.98249"
                           yFract="0.44814226"
                           z3="4.1351"
                           zFract="0.24555848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32324"
                           xFract="0.27033268"
                           y3="2.95166"
                           yFract="0.6672222"
                           z3="6.40568"
                           zFract="0.38039445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77011"
                           xFract="0.22563692"
                           y3="3.33021"
                           yFract="0.75279327"
                           z3="0.06649"
                           zFract="0.00394844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00974"
                           xFract="0.96353916"
                           y3="3.31199"
                           yFract="0.74867548"
                           z3="2.10298"
                           zFract="0.12488321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.51155"
                           xFract="0.14308203"
                           y3="2.15196"
                           yFract="0.4864501"
                           z3="12.55894"
                           zFract="0.7457992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57304"
                           xFract="0.42066726"
                           y3="2.72936"
                           yFract="0.61697152"
                           z3="14.77518"
                           zFract="0.87740824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78986"
                           xFract="0.98970271"
                           y3="2.19227"
                           yFract="0.49556312"
                           z3="8.41748"
                           zFract="0.49986303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.33025"
                           xFract="0.1205124"
                           y3="3.3703"
                           yFract="0.76185549"
                           z3="10.44029"
                           zFract="0.61998544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68906"
                           xFract="0.31915642"
                           y3="4.01725"
                           yFract="0.90809857"
                           z3="4.32712"
                           zFract="0.25696139"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54338"
                           xFract="0.76988867"
                           y3="0.67436"
                           yFract="0.15243975"
                           z3="6.19074"
                           zFract="0.36763046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93374"
                           xFract="0.70631938"
                           y3="1.16785"
                           yFract="0.26399295"
                           z3="0.06858"
                           zFract="0.00407255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71783"
                           xFract="0.45881324"
                           y3="1.08403"
                           yFract="0.24504519"
                           z3="2.07225"
                           zFract="0.12305835"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3534"
                           xFract="0.66829104"
                           y3="0.10452"
                           yFract="0.02362747"
                           z3="12.68546"
                           zFract="0.75331245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40501"
                           xFract="0.90720893"
                           y3="0.39693"
                           yFract="0.08972694"
                           z3="14.73701"
                           zFract="0.87514155"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00559"
                           xFract="0.49048803"
                           y3="4.34932"
                           yFract="0.98316309"
                           z3="8.39529"
                           zFract="0.4985453"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55901"
                           xFract="0.63034956"
                           y3="1.14475"
                           yFract="0.25877112"
                           z3="10.40858"
                           zFract="0.61810237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69218"
                           xFract="0.34679926"
                           y3="1.86945"
                           yFract="0.42258903"
                           z3="4.21457"
                           zFract="0.25027773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17195"
                           xFract="0.76471085"
                           y3="3.00393"
                           yFract="0.67903838"
                           z3="6.2936"
                           zFract="0.37373869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68014"
                           xFract="0.7078278"
                           y3="3.35249"
                           yFract="0.7578302"
                           z3="16.77633"
                           zFract="0.99624439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.47849"
                           xFract="0.47256443"
                           y3="3.35229"
                           yFract="0.75778473"
                           z3="2.26999"
                           zFract="0.13480092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97861"
                           xFract="0.65348014"
                           y3="2.35468"
                           yFract="0.53227548"
                           z3="12.46127"
                           zFract="0.73999917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05806"
                           xFract="0.90071104"
                           y3="2.67242"
                           yFract="0.60410079"
                           z3="14.83033"
                           zFract="0.88068326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27175"
                           xFract="0.49232276"
                           y3="2.15314"
                           yFract="0.48671724"
                           z3="8.47616"
                           zFract="0.50334768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28434"
                           xFract="0.64901132"
                           y3="3.51765"
                           yFract="0.79516451"
                           z3="10.50253"
                           zFract="0.62368149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02003"
                           xFract="0.86161716"
                           y3="4.12445"
                           yFract="0.93233171"
                           z3="4.1160"
                           zFract="0.24442425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08361"
                           xFract="0.3072015"
                           y3="0.84113"
                           yFract="0.19013754"
                           z3="6.28235"
                           zFract="0.37307063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.33626"
                           xFract="0.18041385"
                           y3="1.01381"
                           yFract="0.22917166"
                           z3="0.04728"
                           zFract="0.00280767"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.38894"
                           xFract="0.98862272"
                           y3="1.14508"
                           yFract="0.25884612"
                           z3="2.22389"
                           zFract="0.13206333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.79851"
                           xFract="0.17296648"
                           y3="0.14728"
                           yFract="0.0332928"
                           z3="12.7703"
                           zFract="0.75835059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88995"
                           xFract="0.41467693"
                           y3="0.39541"
                           yFract="0.08938278"
                           z3="14.78223"
                           zFract="0.8778269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.97548"
                           xFract="0.97759202"
                           y3="0.03157"
                           yFract="0.00713749"
                           z3="8.34626"
                           zFract="0.49563371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08212"
                           xFract="0.17446507"
                           y3="1.40136"
                           yFract="0.31677722"
                           z3="10.42215"
                           zFract="0.61890821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19879"
                           xFract="0.85076084"
                           y3="1.98673"
                           yFract="0.44910071"
                           z3="4.14022"
                           zFract="0.24586253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32088"
                           xFract="0.26898967"
                           y3="2.93569"
                           yFract="0.66361219"
                           z3="6.40419"
                           zFract="0.38030596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77825"
                           xFract="0.22530475"
                           y3="3.34137"
                           yFract="0.75531599"
                           z3="0.07537"
                           zFract="0.00447577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00705"
                           xFract="0.96190377"
                           y3="3.30218"
                           yFract="0.74645793"
                           z3="2.10263"
                           zFract="0.12486243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50829"
                           xFract="0.14340714"
                           y3="2.14919"
                           yFract="0.48582395"
                           z3="12.5635"
                           zFract="0.74606999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56633"
                           xFract="0.41949383"
                           y3="2.7306"
                           yFract="0.61725182"
                           z3="14.77591"
                           zFract="0.87745159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79742"
                           xFract="0.99168566"
                           y3="2.19672"
                           yFract="0.49656904"
                           z3="8.41739"
                           zFract="0.49985769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32897"
                           xFract="0.12150103"
                           y3="3.37683"
                           yFract="0.76333159"
                           z3="10.42293"
                           zFract="0.61895453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69782"
                           xFract="0.31827791"
                           y3="4.02465"
                           yFract="0.90977134"
                           z3="4.3256"
                           zFract="0.25687112"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53381"
                           xFract="0.76890244"
                           y3="0.68221"
                           yFract="0.15421424"
                           z3="6.19151"
                           zFract="0.36767619"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94196"
                           xFract="0.70843492"
                           y3="1.17233"
                           yFract="0.26500566"
                           z3="0.07188"
                           zFract="0.00426852"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73316"
                           xFract="0.46178945"
                           y3="1.08381"
                           yFract="0.24499546"
                           z3="2.06289"
                           zFract="0.12250251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.35818"
                           xFract="0.67082497"
                           y3="0.11866"
                           yFract="0.02682382"
                           z3="12.68481"
                           zFract="0.75327385"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38899"
                           xFract="0.90319457"
                           y3="0.38916"
                           yFract="0.08797052"
                           z3="14.73217"
                           zFract="0.87485414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01112"
                           xFract="0.48983269"
                           y3="4.3531"
                           yFract="0.98401756"
                           z3="8.40001"
                           zFract="0.4988256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56392"
                           xFract="0.6305015"
                           y3="1.13759"
                           yFract="0.2571526"
                           z3="10.40355"
                           zFract="0.61780367"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68354"
                           xFract="0.34564698"
                           y3="1.87422"
                           yFract="0.42366728"
                           z3="4.22206"
                           zFract="0.25072251"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15178"
                           xFract="0.76065377"
                           y3="3.00297"
                           yFract="0.67882137"
                           z3="6.29401"
                           zFract="0.37376304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68299"
                           xFract="0.70992174"
                           y3="3.36608"
                           yFract="0.76090222"
                           z3="16.78065"
                           zFract="0.99650093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.49749"
                           xFract="0.47564198"
                           y3="3.34661"
                           yFract="0.75650077"
                           z3="2.26716"
                           zFract="0.13463287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98294"
                           xFract="0.65362252"
                           y3="2.34844"
                           yFract="0.53086493"
                           z3="12.46784"
                           zFract="0.74038932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0523"
                           xFract="0.89939695"
                           y3="2.67077"
                           yFract="0.60372781"
                           z3="14.82646"
                           zFract="0.88045345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27363"
                           xFract="0.49207933"
                           y3="2.14773"
                           yFract="0.48549431"
                           z3="8.48258"
                           zFract="0.50372893"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29193"
                           xFract="0.65068028"
                           y3="3.51927"
                           yFract="0.79553071"
                           z3="10.48782"
                           zFract="0.62280796"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s6s13;s7;s8s13;s10;s2s7s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01315"
                           xFract="0.86033811"
                           y3="4.12505"
                           yFract="0.93246734"
                           z3="4.13291"
                           zFract="0.24542843"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07207"
                           xFract="0.30401557"
                           y3="0.83293"
                           yFract="0.18828393"
                           z3="6.27374"
                           zFract="0.37255933"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34046"
                           xFract="0.18256411"
                           y3="1.02556"
                           yFract="0.23182775"
                           z3="0.05911"
                           zFract="0.00351018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.40594"
                           xFract="0.99233049"
                           y3="1.14844"
                           yFract="0.25960565"
                           z3="2.22838"
                           zFract="0.13232996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.81011"
                           xFract="0.17478299"
                           y3="0.14326"
                           yFract="0.03238408"
                           z3="12.76519"
                           zFract="0.75804714"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8838"
                           xFract="0.41232916"
                           y3="0.38529"
                           yFract="0.08709516"
                           z3="14.78583"
                           zFract="0.87804068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.98241"
                           xFract="0.97781955"
                           y3="0.02158"
                           yFract="0.00487925"
                           z3="8.34502"
                           zFract="0.49556007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08226"
                           xFract="0.17369904"
                           y3="1.39434"
                           yFract="0.31519035"
                           z3="10.40918"
                           zFract="0.618138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19031"
                           xFract="0.84943983"
                           y3="1.98973"
                           yFract="0.44977885"
                           z3="4.1459"
                           zFract="0.24619983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31863"
                           xFract="0.26760252"
                           y3="2.91952"
                           yFract="0.65995696"
                           z3="6.40234"
                           zFract="0.3801961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78645"
                           xFract="0.22493258"
                           y3="3.35228"
                           yFract="0.75778219"
                           z3="0.08387"
                           zFract="0.00498053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00465"
                           xFract="0.96033759"
                           y3="3.29248"
                           yFract="0.74426524"
                           z3="2.1017"
                           zFract="0.1248072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.5058"
                           xFract="0.1437827"
                           y3="2.1482"
                           yFract="0.48560016"
                           z3="12.5689"
                           zFract="0.74639066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55919"
                           xFract="0.41808703"
                           y3="2.73052"
                           yFract="0.61723374"
                           z3="14.77594"
                           zFract="0.87745337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80426"
                           xFract="0.99345418"
                           y3="2.20052"
                           yFract="0.49742804"
                           z3="8.41671"
                           zFract="0.49981731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32788"
                           xFract="0.12258358"
                           y3="3.38452"
                           yFract="0.76506992"
                           z3="10.40687"
                           zFract="0.61800083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.70537"
                           xFract="0.31775269"
                           y3="4.03308"
                           yFract="0.91167694"
                           z3="4.32336"
                           zFract="0.2567381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52455"
                           xFract="0.76804812"
                           y3="0.69069"
                           yFract="0.15613114"
                           z3="6.19267"
                           zFract="0.36774507"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9507"
                           xFract="0.71064773"
                           y3="1.17677"
                           yFract="0.26600932"
                           z3="0.07452"
                           zFract="0.00442529"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74857"
                           xFract="0.46477567"
                           y3="1.08354"
                           yFract="0.24493443"
                           z3="2.05472"
                           zFract="0.12201735"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36162"
                           xFract="0.67301972"
                           y3="0.13212"
                           yFract="0.02986645"
                           z3="12.68329"
                           zFract="0.75318359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37369"
                           xFract="0.89947375"
                           y3="0.38274"
                           yFract="0.08651928"
                           z3="14.72818"
                           zFract="0.87461719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01721"
                           xFract="0.48904172"
                           y3="4.35665"
                           yFract="0.98482004"
                           z3="8.40411"
                           zFract="0.49906907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56887"
                           xFract="0.63075396"
                           y3="1.13125"
                           yFract="0.25571945"
                           z3="10.39956"
                           zFract="0.61756673"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67485"
                           xFract="0.34454934"
                           y3="1.87956"
                           yFract="0.42487439"
                           z3="4.22935"
                           zFract="0.25115542"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13303"
                           xFract="0.75684529"
                           y3="3.00175"
                           yFract="0.67854558"
                           z3="6.2945"
                           zFract="0.37379214"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68585"
                           xFract="0.7119487"
                           y3="3.37906"
                           yFract="0.76383635"
                           z3="16.78597"
                           zFract="0.99681685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51629"
                           xFract="0.47870976"
                           y3="3.34119"
                           yFract="0.75527558"
                           z3="2.26355"
                           zFract="0.13441849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.98783"
                           xFract="0.65385645"
                           y3="2.34204"
                           yFract="0.52941821"
                           z3="12.47528"
                           zFract="0.74083114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0474"
                           xFract="0.89820487"
                           y3="2.66871"
                           yFract="0.60326214"
                           z3="14.82189"
                           zFract="0.88018206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27554"
                           xFract="0.49185308"
                           y3="2.14242"
                           yFract="0.48429398"
                           z3="8.48793"
                           zFract="0.50404663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29969"
                           xFract="0.65241755"
                           y3="3.5212"
                           yFract="0.79596699"
                           z3="10.47311"
                           zFract="0.62193442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s13;s7;s8s13;s10;s2s7s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00514"
                           xFract="0.85887854"
                           y3="4.12601"
                           yFract="0.93268435"
                           z3="4.15038"
                           zFract="0.24646587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06007"
                           xFract="0.30062317"
                           y3="0.8237"
                           yFract="0.18619749"
                           z3="6.26641"
                           zFract="0.37212405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.3454"
                           xFract="0.18493835"
                           y3="1.03801"
                           yFract="0.23464207"
                           z3="0.07003"
                           zFract="0.00415866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.42199"
                           xFract="0.99585793"
                           y3="1.15185"
                           yFract="0.26037649"
                           z3="2.23208"
                           zFract="0.13254968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.82139"
                           xFract="0.17642044"
                           y3="0.13821"
                           yFract="0.03124253"
                           z3="12.75863"
                           zFract="0.75765758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87751"
                           xFract="0.41006475"
                           y3="0.37615"
                           yFract="0.08502906"
                           z3="14.79028"
                           zFract="0.87830494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.98991"
                           xFract="0.97811797"
                           y3="0.01123"
                           yFract="0.00253964"
                           z3="8.34374"
                           zFract="0.49548406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08215"
                           xFract="0.17272696"
                           y3="1.38593"
                           yFract="0.31328927"
                           z3="10.39686"
                           zFract="0.61740639"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18163"
                           xFract="0.84794403"
                           y3="1.99153"
                           yFract="0.45018574"
                           z3="4.15206"
                           zFract="0.24656564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31658"
                           xFract="0.26617736"
                           y3="2.90336"
                           yFract="0.656304"
                           z3="6.40012"
                           zFract="0.38006427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79457"
                           xFract="0.22454104"
                           y3="3.36288"
                           yFract="0.76017831"
                           z3="0.09191"
                           zFract="0.00545798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00263"
                           xFract="0.95887067"
                           y3="3.2830"
                           yFract="0.74212229"
                           z3="2.10036"
                           zFract="0.12472763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50397"
                           xFract="0.14422798"
                           y3="2.14897"
                           yFract="0.48577422"
                           z3="12.57496"
                           zFract="0.74675053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55169"
                           xFract="0.41645378"
                           y3="2.72906"
                           yFract="0.6169037"
                           z3="14.77537"
                           zFract="0.87741952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81032"
                           xFract="0.99498411"
                           y3="2.20356"
                           yFract="0.49811523"
                           z3="8.41541"
                           zFract="0.49974011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32693"
                           xFract="0.12375966"
                           y3="3.39328"
                           yFract="0.76705011"
                           z3="10.39228"
                           zFract="0.61713442"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71165"
                           xFract="0.31757668"
                           y3="4.0424"
                           yFract="0.91378372"
                           z3="4.32036"
                           zFract="0.25655995"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51559"
                           xFract="0.76731129"
                           y3="0.69969"
                           yFract="0.15816559"
                           z3="6.19427"
                           zFract="0.36784009"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95994"
                           xFract="0.71295956"
                           y3="1.18122"
                           yFract="0.26701525"
                           z3="0.07642"
                           zFract="0.00453812"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7640"
                           xFract="0.46775111"
                           y3="1.08314"
                           yFract="0.24484401"
                           z3="2.04791"
                           zFract="0.12161294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36374"
                           xFract="0.67485773"
                           y3="0.14471"
                           yFract="0.03271241"
                           z3="12.68078"
                           zFract="0.75303454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35929"
                           xFract="0.89608735"
                           y3="0.37772"
                           yFract="0.08538451"
                           z3="14.72516"
                           zFract="0.87443785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02373"
                           xFract="0.4881338"
                           y3="4.35991"
                           yFract="0.98555696"
                           z3="8.40742"
                           zFract="0.49926563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57384"
                           xFract="0.63111883"
                           y3="1.12587"
                           yFract="0.2545033"
                           z3="10.3967"
                           zFract="0.61739689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66616"
                           xFract="0.34351499"
                           y3="1.88546"
                           yFract="0.42620808"
                           z3="4.23632"
                           zFract="0.25156933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1158"
                           xFract="0.75330047"
                           y3="3.00023"
                           yFract="0.67820198"
                           z3="6.29512"
                           zFract="0.37382896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68868"
                           xFract="0.71389518"
                           y3="3.39138"
                           yFract="0.76662128"
                           z3="16.79217"
                           zFract="0.99718503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.53475"
                           xFract="0.48174715"
                           y3="3.33609"
                           yFract="0.75412273"
                           z3="2.25925"
                           zFract="0.13416314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.9932"
                           xFract="0.65418435"
                           y3="2.33564"
                           yFract="0.52797149"
                           z3="12.48345"
                           zFract="0.74131631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04333"
                           xFract="0.8971278"
                           y3="2.66623"
                           yFract="0.60270154"
                           z3="14.81669"
                           zFract="0.87987327"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27749"
                           xFract="0.49165048"
                           y3="2.13725"
                           yFract="0.4831253"
                           z3="8.49209"
                           zFract="0.50429367"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30755"
                           xFract="0.65419927"
                           y3="3.52335"
                           yFract="0.796453"
                           z3="10.45863"
                           zFract="0.62107454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s13;s7;s8s13;s10;s2s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99607"
                           xFract="0.85725328"
                           y3="4.12734"
                           yFract="0.93298499"
                           z3="4.16815"
                           zFract="0.24752112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04769"
                           xFract="0.29703657"
                           y3="0.81341"
                           yFract="0.18387143"
                           z3="6.26046"
                           zFract="0.37177071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35105"
                           xFract="0.18752957"
                           y3="1.05115"
                           yFract="0.23761237"
                           z3="0.07988"
                           zFract="0.00474359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.43701"
                           xFract="0.9991826"
                           y3="1.15525"
                           yFract="0.26114506"
                           z3="2.23511"
                           zFract="0.13272961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.83224"
                           xFract="0.17786182"
                           y3="0.13217"
                           yFract="0.02987719"
                           z3="12.75069"
                           zFract="0.75718607"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87104"
                           xFract="0.40788265"
                           y3="0.36805"
                           yFract="0.08319806"
                           z3="14.79555"
                           zFract="0.87861789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="4.99786"
                           xFract="0.97847398"
                           y3="0.00061"
                           yFract="0.00013899"
                           z3="8.34237"
                           zFract="0.49540271"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08176"
                           xFract="0.17156218"
                           y3="1.3763"
                           yFract="0.31111241"
                           z3="10.38538"
                           zFract="0.61672467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17282"
                           xFract="0.84628829"
                           y3="1.99214"
                           yFract="0.45032363"
                           z3="4.15861"
                           zFract="0.2469546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31484"
                           xFract="0.2647175"
                           y3="2.88743"
                           yFract="0.65270302"
                           z3="6.39749"
                           zFract="0.37990809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80253"
                           xFract="0.22414578"
                           y3="3.37317"
                           yFract="0.76250437"
                           z3="0.09943"
                           zFract="0.00590454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00105"
                           xFract="0.95752944"
                           y3="3.27387"
                           yFract="0.74005846"
                           z3="2.09877"
                           zFract="0.12463321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50271"
                           xFract="0.14475834"
                           y3="2.15148"
                           yFract="0.4863416"
                           z3="12.58151"
                           zFract="0.7471395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54389"
                           xFract="0.41460469"
                           y3="2.72621"
                           yFract="0.61625946"
                           z3="14.77431"
                           zFract="0.87735657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81558"
                           xFract="0.99625684"
                           y3="2.20571"
                           yFract="0.49860124"
                           z3="8.41346"
                           zFract="0.49962431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32608"
                           xFract="0.12502014"
                           y3="3.40296"
                           yFract="0.76923827"
                           z3="10.37929"
                           zFract="0.61636302"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71664"
                           xFract="0.3177391"
                           y3="4.05248"
                           yFract="0.9160623"
                           z3="4.31657"
                           zFract="0.25633489"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50688"
                           xFract="0.76666861"
                           y3="0.70909"
                           yFract="0.16029046"
                           z3="6.19639"
                           zFract="0.36796598"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96965"
                           xFract="0.71536566"
                           y3="1.18569"
                           yFract="0.26802569"
                           z3="0.07748"
                           zFract="0.00460107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77935"
                           xFract="0.47068716"
                           y3="1.08253"
                           yFract="0.24470613"
                           z3="2.04258"
                           zFract="0.12129643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36457"
                           xFract="0.67632792"
                           y3="0.15628"
                           yFract="0.03532781"
                           z3="12.67719"
                           zFract="0.75282135"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34597"
                           xFract="0.89307287"
                           y3="0.37412"
                           yFract="0.08457073"
                           z3="14.72318"
                           zFract="0.87432027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03055"
                           xFract="0.48712645"
                           y3="4.36281"
                           yFract="0.9862125"
                           z3="8.40978"
                           zFract="0.49940578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57882"
                           xFract="0.63160887"
                           y3="1.12158"
                           yFract="0.25353355"
                           z3="10.39505"
                           zFract="0.61729891"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65748"
                           xFract="0.34254364"
                           y3="1.8919"
                           yFract="0.42766384"
                           z3="4.24285"
                           zFract="0.2519571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10017"
                           xFract="0.75003496"
                           y3="2.99841"
                           yFract="0.67779057"
                           z3="6.29591"
                           zFract="0.37387587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69143"
                           xFract="0.71574236"
                           y3="3.40296"
                           yFract="0.76923894"
                           z3="16.7991"
                           zFract="0.99759656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.55271"
                           xFract="0.48473074"
                           y3="3.33138"
                           yFract="0.75305804"
                           z3="2.25436"
                           zFract="0.13387275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99894"
                           xFract="0.65459711"
                           y3="2.32935"
                           yFract="0.52654964"
                           z3="12.49219"
                           zFract="0.74183532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04006"
                           xFract="0.89616101"
                           y3="2.66334"
                           yFract="0.60204825"
                           z3="14.81096"
                           zFract="0.879533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27952"
                           xFract="0.49147936"
                           y3="2.13222"
                           yFract="0.48198827"
                           z3="8.49494"
                           zFract="0.50446291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3155"
                           xFract="0.65601217"
                           y3="3.52562"
                           yFract="0.79696613"
                           z3="10.44461"
                           zFract="0.62024198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;;s1s4;s2;s3;s1s4s9;s5s8;s13;s7;s8s13;s10;s2s9;s3s4;s3s4s12s19;s5s6;s6s21;s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s9s10s18;s14;s1s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s8s15s23s24s26;s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98602"
                           xFract="0.85548364"
                           y3="4.12909"
                           yFract="0.93338058"
                           z3="4.1860"
                           zFract="0.24858113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03501"
                           xFract="0.29327483"
                           y3="0.80209"
                           yFract="0.18131255"
                           z3="6.25594"
                           zFract="0.3715023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35738"
                           xFract="0.19032625"
                           y3="1.06493"
                           yFract="0.24072734"
                           z3="0.08855"
                           zFract="0.00525845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.65721"
                           xFract="0.00229118"
                           y3="1.15859"
                           yFract="0.26189894"
                           z3="2.23761"
                           zFract="0.13287807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.84255"
                           xFract="0.17909463"
                           y3="0.12522"
                           yFract="0.02830615"
                           z3="12.74144"
                           zFract="0.75663677"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86437"
                           xFract="0.40578459"
                           y3="0.36104"
                           yFract="0.08161345"
                           z3="14.80161"
                           zFract="0.87897776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45205"
                           xFract="0.97887042"
                           y3="4.41358"
                           yFract="0.9976896"
                           z3="8.34085"
                           zFract="0.49531244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08106"
                           xFract="0.17021804"
                           y3="1.36562"
                           yFract="0.3086982"
                           z3="10.37495"
                           zFract="0.61610529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16392"
                           xFract="0.8444906"
                           y3="1.99165"
                           yFract="0.45021286"
                           z3="4.16546"
                           zFract="0.24736138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31349"
                           xFract="0.26322989"
                           y3="2.87193"
                           yFract="0.64919925"
                           z3="6.39443"
                           zFract="0.37972638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81021"
                           xFract="0.22376804"
                           y3="3.38313"
                           yFract="0.76475582"
                           z3="0.10636"
                           zFract="0.00631607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0000"
                           xFract="0.95633944"
                           y3="3.26516"
                           yFract="0.73808956"
                           z3="2.0971"
                           zFract="0.12453404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50191"
                           xFract="0.14538739"
                           y3="2.15566"
                           yFract="0.48728649"
                           z3="12.58838"
                           zFract="0.74754746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53587"
                           xFract="0.41255543"
                           y3="2.72197"
                           yFract="0.615301"
                           z3="14.77287"
                           zFract="0.87727106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82001"
                           xFract="0.99725632"
                           y3="2.20688"
                           yFract="0.49886572"
                           z3="8.41087"
                           zFract="0.49947051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32528"
                           xFract="0.12636126"
                           y3="3.41344"
                           yFract="0.77160728"
                           z3="10.3680"
                           zFract="0.61569257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72033"
                           xFract="0.3182261"
                           y3="4.06318"
                           yFract="0.91848103"
                           z3="4.31198"
                           zFract="0.25606231"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49838"
                           xFract="0.76609983"
                           y3="0.71878"
                           yFract="0.16248088"
                           z3="6.19908"
                           zFract="0.36812573"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97979"
                           xFract="0.71786159"
                           y3="1.19021"
                           yFract="0.26904744"
                           z3="0.07764"
                           zFract="0.00461057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79454"
                           xFract="0.47356136"
                           y3="1.08165"
                           yFract="0.24450721"
                           z3="2.03884"
                           zFract="0.12107433"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36418"
                           xFract="0.67742929"
                           y3="0.1667"
                           yFract="0.03768325"
                           z3="12.67249"
                           zFract="0.75254224"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33385"
                           xFract="0.89045268"
                           y3="0.37193"
                           yFract="0.08407567"
                           z3="14.72228"
                           zFract="0.87426683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03754"
                           xFract="0.48604175"
                           y3="4.36532"
                           yFract="0.98677988"
                           z3="8.41107"
                           zFract="0.49948238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58378"
                           xFract="0.63222835"
                           y3="1.11847"
                           yFract="0.25283054"
                           z3="10.39467"
                           zFract="0.61727634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64885"
                           xFract="0.34164197"
                           y3="1.89887"
                           yFract="0.42923941"
                           z3="4.24887"
                           zFract="0.25231459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08617"
                           xFract="0.74705012"
                           y3="2.99625"
                           yFract="0.6773023"
                           z3="6.29693"
                           zFract="0.37393644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69408"
                           xFract="0.71748181"
                           y3="3.41376"
                           yFract="0.77168028"
                           z3="16.80659"
                           zFract="0.99804135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.57005"
                           xFract="0.48764156"
                           y3="3.3271"
                           yFract="0.75209055"
                           z3="2.24895"
                           zFract="0.13355149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.00496"
                           xFract="0.65509068"
                           y3="2.32329"
                           yFract="0.52517978"
                           z3="12.50137"
                           zFract="0.74238047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03755"
                           xFract="0.89530005"
                           y3="2.66007"
                           yFract="0.60130907"
                           z3="14.80477"
                           zFract="0.87916541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2816"
                           xFract="0.49133725"
                           y3="2.12736"
                           yFract="0.48088967"
                           z3="8.49641"
                           zFract="0.50455021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32346"
                           xFract="0.65782815"
                           y3="3.5279"
                           yFract="0.79748153"
                           z3="10.43124"
                           zFract="0.61944801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8s13;s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s14;s1s4s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.97508"
                           xFract="0.85358723"
                           y3="4.13126"
                           yFract="0.9338711"
                           z3="4.20371"
                           zFract="0.24963282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02207"
                           xFract="0.2893469"
                           y3="0.78975"
                           yFract="0.17852309"
                           z3="6.25286"
                           zFract="0.37131939"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.36436"
                           xFract="0.19332138"
                           y3="1.07934"
                           yFract="0.24398472"
                           z3="0.09595"
                           zFract="0.00569789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.64437"
                           xFract="0.00516648"
                           y3="1.16179"
                           yFract="0.2626223"
                           z3="2.2397"
                           zFract="0.13300219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.85224"
                           xFract="0.18011339"
                           y3="0.11745"
                           yFract="0.02654974"
                           z3="12.73099"
                           zFract="0.7560162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85746"
                           xFract="0.40376501"
                           y3="0.35514"
                           yFract="0.08027975"
                           z3="14.80839"
                           zFract="0.87938038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46054"
                           xFract="0.97929257"
                           y3="4.40261"
                           yFract="0.99520983"
                           z3="8.33912"
                           zFract="0.49520971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.08002"
                           xFract="0.16870901"
                           y3="1.35407"
                           yFract="0.30608733"
                           z3="10.3657"
                           zFract="0.61555599"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1550"
                           xFract="0.84257258"
                           y3="1.99013"
                           yFract="0.44986927"
                           z3="4.17251"
                           zFract="0.24778004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31263"
                           xFract="0.2617153"
                           y3="2.85704"
                           yFract="0.64583337"
                           z3="6.39093"
                           zFract="0.37951853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81754"
                           xFract="0.22342038"
                           y3="3.39275"
                           yFract="0.76693042"
                           z3="0.11266"
                           zFract="0.00669019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99955"
                           xFract="0.9553268"
                           y3="3.25698"
                           yFract="0.73624047"
                           z3="2.0955"
                           zFract="0.12443902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50147"
                           xFract="0.14612456"
                           y3="2.16142"
                           yFract="0.48858854"
                           z3="12.59542"
                           zFract="0.74796553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52771"
                           xFract="0.41032618"
                           y3="2.71638"
                           yFract="0.61403738"
                           z3="14.77115"
                           zFract="0.87716892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82362"
                           xFract="0.99797659"
                           y3="2.2070"
                           yFract="0.49889284"
                           z3="8.40768"
                           zFract="0.49928107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32446"
                           xFract="0.12777749"
                           y3="3.42455"
                           yFract="0.77411869"
                           z3="10.35846"
                           zFract="0.61512605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72277"
                           xFract="0.31901319"
                           y3="4.07437"
                           yFract="0.92101053"
                           z3="4.30657"
                           zFract="0.25574105"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49005"
                           xFract="0.76558353"
                           y3="0.72864"
                           yFract="0.16470973"
                           z3="6.2024"
                           zFract="0.36832288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99032"
                           xFract="0.72044178"
                           y3="1.1948"
                           yFract="0.27008501"
                           z3="0.07687"
                           zFract="0.00456484"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80952"
                           xFract="0.47635377"
                           y3="1.08041"
                           yFract="0.24422691"
                           z3="2.03675"
                           zFract="0.12095022"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36266"
                           xFract="0.67816817"
                           y3="0.17587"
                           yFract="0.03975613"
                           z3="12.66665"
                           zFract="0.75219544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32301"
                           xFract="0.88823565"
                           y3="0.37109"
                           yFract="0.08388579"
                           z3="14.72248"
                           zFract="0.87427871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04457"
                           xFract="0.48489836"
                           y3="4.36738"
                           yFract="0.98724555"
                           z3="8.4112"
                           zFract="0.4994901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58871"
                           xFract="0.63298664"
                           y3="1.11664"
                           yFract="0.25241687"
                           z3="10.39558"
                           zFract="0.61733038"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64028"
                           xFract="0.34080743"
                           y3="1.90633"
                           yFract="0.43092573"
                           z3="4.2543"
                           zFract="0.25263705"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07384"
                           xFract="0.74435151"
                           y3="2.99373"
                           yFract="0.67673265"
                           z3="6.29822"
                           zFract="0.37401305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69659"
                           xFract="0.71910456"
                           y3="3.42377"
                           yFract="0.77394304"
                           z3="16.81448"
                           zFract="0.99850988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.58666"
                           xFract="0.49046484"
                           y3="3.32331"
                           yFract="0.75123383"
                           z3="2.24312"
                           zFract="0.13320528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.01116"
                           xFract="0.65565679"
                           y3="2.31756"
                           yFract="0.52388451"
                           z3="12.51088"
                           zFract="0.74294521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03572"
                           xFract="0.89453152"
                           y3="2.65644"
                           yFract="0.60048851"
                           z3="14.79823"
                           zFract="0.87877704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28374"
                           xFract="0.4912261"
                           y3="2.12267"
                           yFract="0.4798295"
                           z3="8.49645"
                           zFract="0.50455258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33137"
                           xFract="0.65962644"
                           y3="3.53011"
                           yFract="0.7979811"
                           z3="10.41869"
                           zFract="0.61870275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8;s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s14;s1s4s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96335"
                           xFract="0.85158817"
                           y3="4.13389"
                           yFract="0.93446561"
                           z3="4.22108"
                           zFract="0.25066431"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.00895"
                           xFract="0.28527071"
                           y3="0.77641"
                           yFract="0.17550758"
                           z3="6.25121"
                           zFract="0.37122141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.37195"
                           xFract="0.19650374"
                           y3="1.09435"
                           yFract="0.24737773"
                           z3="0.10201"
                           zFract="0.00605775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63267"
                           xFract="0.00779826"
                           y3="1.16481"
                           yFract="0.26330498"
                           z3="2.24149"
                           zFract="0.13310848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.86123"
                           xFract="0.1809126"
                           y3="0.10895"
                           yFract="0.02462832"
                           z3="12.71945"
                           zFract="0.75533091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85027"
                           xFract="0.40182059"
                           y3="0.35039"
                           yFract="0.07920601"
                           z3="14.81581"
                           zFract="0.87982101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46912"
                           xFract="0.97972331"
                           y3="4.39156"
                           yFract="0.99271199"
                           z3="8.33714"
                           zFract="0.49509213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07865"
                           xFract="0.16705964"
                           y3="1.34185"
                           yFract="0.303325"
                           z3="10.35777"
                           zFract="0.61508508"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1461"
                           xFract="0.84055788"
                           y3="1.98772"
                           yFract="0.44932448"
                           z3="4.17967"
                           zFract="0.24820523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31231"
                           xFract="0.26018317"
                           y3="2.84293"
                           yFract="0.64264381"
                           z3="6.38696"
                           zFract="0.37928278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82442"
                           xFract="0.22312239"
                           y3="3.40203"
                           yFract="0.76902816"
                           z3="0.11829"
                           zFract="0.00702452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99977"
                           xFract="0.95450975"
                           y3="3.24937"
                           yFract="0.73452023"
                           z3="2.09413"
                           zFract="0.12435767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.5013"
                           xFract="0.14697727"
                           y3="2.16867"
                           yFract="0.4902274"
                           z3="12.6025"
                           zFract="0.74838596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51951"
                           xFract="0.4079433"
                           y3="2.7095"
                           yFract="0.61248216"
                           z3="14.76927"
                           zFract="0.87705728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82641"
                           xFract="0.99841088"
                           y3="2.20601"
                           yFract="0.49866905"
                           z3="8.40393"
                           zFract="0.49905838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32356"
                           xFract="0.12926364"
                           y3="3.43614"
                           yFract="0.77673861"
                           z3="10.35072"
                           zFract="0.61466642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72401"
                           xFract="0.32007588"
                           y3="4.08592"
                           yFract="0.92362141"
                           z3="4.30035"
                           zFract="0.25537168"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48184"
                           xFract="0.76509638"
                           y3="0.73855"
                           yFract="0.16694988"
                           z3="6.2064"
                           zFract="0.36856042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00118"
                           xFract="0.72309787"
                           y3="1.19949"
                           yFract="0.27114519"
                           z3="0.07515"
                           zFract="0.0044627"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82424"
                           xFract="0.47904893"
                           y3="1.07876"
                           yFract="0.24385393"
                           z3="2.03635"
                           zFract="0.12092646"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.36011"
                           xFract="0.67855508"
                           y3="0.18371"
                           yFract="0.04152836"
                           z3="12.65972"
                           zFract="0.75178391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31352"
                           xFract="0.88643096"
                           y3="0.37156"
                           yFract="0.08399203"
                           z3="14.72373"
                           zFract="0.87435294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05153"
                           xFract="0.48371667"
                           y3="4.36898"
                           yFract="0.98760722"
                           z3="8.4101"
                           zFract="0.49942478"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59361"
                           xFract="0.63388937"
                           y3="1.11614"
                           yFract="0.25230384"
                           z3="10.39776"
                           zFract="0.61745984"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63181"
                           xFract="0.34004447"
                           y3="1.91425"
                           yFract="0.43271605"
                           z3="4.25909"
                           zFract="0.2529215"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0632"
                           xFract="0.74194306"
                           y3="2.99085"
                           yFract="0.67608162"
                           z3="6.2998"
                           zFract="0.37410688"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69895"
                           xFract="0.72060527"
                           y3="3.43296"
                           yFract="0.77602044"
                           z3="16.82263"
                           zFract="0.99899386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.60243"
                           xFract="0.49317907"
                           y3="3.32001"
                           yFract="0.75048787"
                           z3="2.23696"
                           zFract="0.13283947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.01743"
                           xFract="0.65628294"
                           y3="2.31224"
                           yFract="0.52268193"
                           z3="12.5206"
                           zFract="0.74352242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03453"
                           xFract="0.89385437"
                           y3="2.65251"
                           yFract="0.59960013"
                           z3="14.79142"
                           zFract="0.87837263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28593"
                           xFract="0.49114508"
                           y3="2.11816"
                           yFract="0.47881002"
                           z3="8.49506"
                           zFract="0.50447004"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33918"
                           xFract="0.6613848"
                           y3="3.53214"
                           yFract="0.79843998"
                           z3="10.40708"
                           zFract="0.6180133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s14;s1s4s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95094"
                           xFract="0.84950684"
                           y3="4.13697"
                           yFract="0.93516184"
                           z3="4.23795"
                           zFract="0.25166612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99571"
                           xFract="0.28106479"
                           y3="0.76213"
                           yFract="0.17227959"
                           z3="6.25092"
                           zFract="0.37120419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38015"
                           xFract="0.19986994"
                           y3="1.10993"
                           yFract="0.25089958"
                           z3="0.1067"
                           zFract="0.00633627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.62212"
                           xFract="0.01017892"
                           y3="1.1676"
                           yFract="0.26393566"
                           z3="2.24309"
                           zFract="0.1332035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.86942"
                           xFract="0.18148512"
                           y3="0.09983"
                           yFract="0.02256675"
                           z3="12.70692"
                           zFract="0.75458683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84279"
                           xFract="0.39994599"
                           y3="0.34676"
                           yFract="0.07838545"
                           z3="14.82377"
                           zFract="0.8802937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47768"
                           xFract="0.98014787"
                           y3="4.38049"
                           yFract="0.99020962"
                           z3="8.33488"
                           zFract="0.49495792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07693"
                           xFract="0.16528525"
                           y3="1.32913"
                           yFract="0.30044964"
                           z3="10.35124"
                           zFract="0.6146973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13728"
                           xFract="0.83846956"
                           y3="1.98452"
                           yFract="0.44860112"
                           z3="4.18684"
                           zFract="0.24863101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31259"
                           xFract="0.25863981"
                           y3="2.82976"
                           yFract="0.63966673"
                           z3="6.38254"
                           zFract="0.3790203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83077"
                           xFract="0.22289199"
                           y3="3.41099"
                           yFract="0.77105356"
                           z3="0.1232"
                           zFract="0.0073161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00074"
                           xFract="0.95391299"
                           y3="3.24241"
                           yFract="0.73294693"
                           z3="2.09314"
                           zFract="0.12429888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50132"
                           xFract="0.14794424"
                           y3="2.17726"
                           yFract="0.49216917"
                           z3="12.60947"
                           zFract="0.74879987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51136"
                           xFract="0.4054357"
                           y3="2.70143"
                           yFract="0.61065794"
                           z3="14.76733"
                           zFract="0.87694207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82839"
                           xFract="0.99855888"
                           y3="2.20389"
                           yFract="0.49818983"
                           z3="8.3997"
                           zFract="0.49880719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32251"
                           xFract="0.13081532"
                           y3="3.44805"
                           yFract="0.77943086"
                           z3="10.34476"
                           zFract="0.61431249"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72412"
                           xFract="0.32138465"
                           y3="4.09769"
                           yFract="0.92628201"
                           z3="4.29331"
                           zFract="0.25495362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4737"
                           xFract="0.76461276"
                           y3="0.74837"
                           yFract="0.16916969"
                           z3="6.21112"
                           zFract="0.36884071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01234"
                           xFract="0.72582513"
                           y3="1.20429"
                           yFract="0.27223023"
                           z3="0.07248"
                           zFract="0.00430415"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83866"
                           xFract="0.48163112"
                           y3="1.07663"
                           yFract="0.24337245"
                           z3="2.03761"
                           zFract="0.12100129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.35667"
                           xFract="0.6786118"
                           y3="0.19017"
                           yFract="0.04298864"
                           z3="12.65174"
                           zFract="0.75131003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30538"
                           xFract="0.88502506"
                           y3="0.37322"
                           yFract="0.08436727"
                           z3="14.72597"
                           zFract="0.87448596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05831"
                           xFract="0.48251372"
                           y3="4.37008"
                           yFract="0.98785588"
                           z3="8.40777"
                           zFract="0.49928642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59845"
                           xFract="0.6349352"
                           y3="1.11701"
                           yFract="0.25250051"
                           z3="10.40117"
                           zFract="0.61766234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62346"
                           xFract="0.33935133"
                           y3="1.92258"
                           yFract="0.43459904"
                           z3="4.26322"
                           zFract="0.25316675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05423"
                           xFract="0.73981746"
                           y3="2.98758"
                           yFract="0.67534244"
                           z3="6.30172"
                           zFract="0.37422089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70117"
                           xFract="0.72198702"
                           y3="3.44134"
                           yFract="0.77791474"
                           z3="16.83087"
                           zFract="0.99948319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.61725"
                           xFract="0.4957661"
                           y3="3.31723"
                           yFract="0.74985945"
                           z3="2.23053"
                           zFract="0.13245763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.02367"
                           xFract="0.6569586"
                           y3="2.30741"
                           yFract="0.52159011"
                           z3="12.53043"
                           zFract="0.74410616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0339"
                           xFract="0.89325746"
                           y3="2.64832"
                           yFract="0.59865298"
                           z3="14.78443"
                           zFract="0.87795754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28813"
                           xFract="0.49108637"
                           y3="2.11383"
                           yFract="0.47783122"
                           z3="8.49224"
                           zFract="0.50430258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34681"
                           xFract="0.66307967"
                           y3="3.53392"
                           yFract="0.79884235"
                           z3="10.39651"
                           zFract="0.61738561"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s14;s1s4s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93798"
                           xFract="0.84736871"
                           y3="4.1405"
                           yFract="0.93595979"
                           z3="4.25414"
                           zFract="0.25262755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98241"
                           xFract="0.2767454"
                           y3="0.74695"
                           yFract="0.16884815"
                           z3="6.25193"
                           zFract="0.37126417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38892"
                           xFract="0.20340764"
                           y3="1.12604"
                           yFract="0.25454125"
                           z3="0.11001"
                           zFract="0.00653283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.6127"
                           xFract="0.01230446"
                           y3="1.17009"
                           yFract="0.26449852"
                           z3="2.24457"
                           zFract="0.13329139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.87676"
                           xFract="0.18183248"
                           y3="0.09019"
                           yFract="0.02038763"
                           z3="12.69354"
                           zFract="0.75379228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83501"
                           xFract="0.39813925"
                           y3="0.34425"
                           yFract="0.07781806"
                           z3="14.83217"
                           zFract="0.88079253"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4861"
                           xFract="0.98054954"
                           y3="4.36946"
                           yFract="0.98771629"
                           z3="8.33231"
                           zFract="0.4948053"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07488"
                           xFract="0.16341121"
                           y3="1.3161"
                           yFract="0.29750421"
                           z3="10.34616"
                           zFract="0.61439563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12857"
                           xFract="0.83633043"
                           y3="1.98068"
                           yFract="0.44773309"
                           z3="4.19396"
                           zFract="0.24905382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31351"
                           xFract="0.25709323"
                           y3="2.81767"
                           yFract="0.63693379"
                           z3="6.37764"
                           zFract="0.37872932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83653"
                           xFract="0.22274205"
                           y3="3.41964"
                           yFract="0.77300889"
                           z3="0.12737"
                           zFract="0.00756373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00252"
                           xFract="0.95355165"
                           y3="3.23613"
                           yFract="0.73152733"
                           z3="2.09266"
                           zFract="0.12427037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50146"
                           xFract="0.14902561"
                           y3="2.18707"
                           yFract="0.49438672"
                           z3="12.61622"
                           zFract="0.74920071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50337"
                           xFract="0.4028351"
                           y3="2.69226"
                           yFract="0.60858506"
                           z3="14.76544"
                           zFract="0.87682984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82959"
                           xFract="0.99842195"
                           y3="2.2006"
                           yFract="0.49744613"
                           z3="8.39509"
                           zFract="0.49853343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32123"
                           xFract="0.13242785"
                           y3="3.4601"
                           yFract="0.78215476"
                           z3="10.34057"
                           zFract="0.61406367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72321"
                           xFract="0.32290892"
                           y3="4.1096"
                           yFract="0.92897427"
                           z3="4.28549"
                           zFract="0.25448923"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46559"
                           xFract="0.76411128"
                           y3="0.75798"
                           yFract="0.17134202"
                           z3="6.21663"
                           zFract="0.36916791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02372"
                           xFract="0.72861014"
                           y3="1.20922"
                           yFract="0.27334466"
                           z3="0.06891"
                           zFract="0.00409215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85274"
                           xFract="0.48409023"
                           y3="1.0740"
                           yFract="0.24277794"
                           z3="2.04051"
                           zFract="0.1211735"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.35248"
                           xFract="0.67836232"
                           y3="0.19522"
                           yFract="0.04413019"
                           z3="12.64281"
                           zFract="0.75077973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29859"
                           xFract="0.88400663"
                           y3="0.37597"
                           yFract="0.08498891"
                           z3="14.72913"
                           zFract="0.87467361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06479"
                           xFract="0.48131297"
                           y3="4.37068"
                           yFract="0.98799151"
                           z3="8.40422"
                           zFract="0.4990756"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60322"
                           xFract="0.63612331"
                           y3="1.11926"
                           yFract="0.25300912"
                           z3="10.40573"
                           zFract="0.61793313"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61524"
                           xFract="0.3387232"
                           y3="1.93126"
                           yFract="0.43656115"
                           z3="4.26666"
                           zFract="0.25337103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04692"
                           xFract="0.73796936"
                           y3="2.98389"
                           yFract="0.67450831"
                           z3="6.30398"
                           zFract="0.3743551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70325"
                           xFract="0.7232532"
                           y3="3.44894"
                           yFract="0.77963271"
                           z3="16.83905"
                           zFract="0.99996895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.63103"
                           xFract="0.49820943"
                           y3="3.31498"
                           yFract="0.74935084"
                           z3="2.22393"
                           zFract="0.1320657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.02978"
                           xFract="0.65766872"
                           y3="2.30311"
                           yFract="0.5206181"
                           z3="12.54029"
                           zFract="0.74469169"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03377"
                           xFract="0.8927347"
                           y3="2.64392"
                           yFract="0.59765837"
                           z3="14.77735"
                           zFract="0.8775371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2903"
                           xFract="0.49104212"
                           y3="2.10968"
                           yFract="0.47689311"
                           z3="8.48804"
                           zFract="0.50405316"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35418"
                           xFract="0.66468408"
                           y3="3.53535"
                           yFract="0.7991656"
                           z3="10.38706"
                           zFract="0.61682443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17s20;s1s2s7s9s10s18;s14;s1s4s11s12s17s20s25;s5s13s21s24;s6s14s22s27s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9246"
                           xFract="0.84520035"
                           y3="4.14449"
                           yFract="0.93686173"
                           z3="4.26952"
                           zFract="0.25354087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96912"
                           xFract="0.27233528"
                           y3="0.73095"
                           yFract="0.16523135"
                           z3="6.25413"
                           zFract="0.37139481"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.39827"
                           xFract="0.20711651"
                           y3="1.14266"
                           yFract="0.2582982"
                           z3="0.11195"
                           zFract="0.00664803"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60442"
                           xFract="0.01416953"
                           y3="1.17225"
                           yFract="0.26498679"
                           z3="2.2460"
                           zFract="0.1333763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.88319"
                           xFract="0.18195873"
                           y3="0.08017"
                           yFract="0.01812261"
                           z3="12.67945"
                           zFract="0.75295556"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82693"
                           xFract="0.39639471"
                           y3="0.34281"
                           yFract="0.07749255"
                           z3="14.84089"
                           zFract="0.88131036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49428"
                           xFract="0.9809144"
                           y3="4.35852"
                           yFract="0.9852433"
                           z3="8.32943"
                           zFract="0.49463428"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.07251"
                           xFract="0.1614621"
                           y3="1.30296"
                           yFract="0.29453392"
                           z3="10.34257"
                           zFract="0.61418244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12001"
                           xFract="0.83416642"
                           y3="1.97636"
                           yFract="0.44675655"
                           z3="4.20093"
                           zFract="0.24946773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3151"
                           xFract="0.25554999"
                           y3="2.80677"
                           yFract="0.63446984"
                           z3="6.37228"
                           zFract="0.37841102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84162"
                           xFract="0.22268824"
                           y3="3.42798"
                           yFract="0.77489415"
                           z3="0.13077"
                           zFract="0.00776564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00517"
                           xFract="0.95344201"
                           y3="3.23057"
                           yFract="0.7302705"
                           z3="2.09281"
                           zFract="0.12427928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50166"
                           xFract="0.15021504"
                           y3="2.19794"
                           yFract="0.49684388"
                           z3="12.62264"
                           zFract="0.74958196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49561"
                           xFract="0.40017102"
                           y3="2.68213"
                           yFract="0.60629517"
                           z3="14.76369"
                           zFract="0.87672592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83003"
                           xFract="0.99800625"
                           y3="2.19616"
                           yFract="0.49644246"
                           z3="8.39021"
                           zFract="0.49824363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31964"
                           xFract="0.13409768"
                           y3="3.47212"
                           yFract="0.78487188"
                           z3="10.33809"
                           zFract="0.6139164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.7214"
                           xFract="0.32461165"
                           y3="4.12153"
                           yFract="0.93167104"
                           z3="4.2769"
                           zFract="0.25397913"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45745"
                           xFract="0.76356663"
                           y3="0.76726"
                           yFract="0.17343976"
                           z3="6.22294"
                           zFract="0.36954263"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03525"
                           xFract="0.73144148"
                           y3="1.2143"
                           yFract="0.27449299"
                           z3="0.06447"
                           zFract="0.00382848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.86645"
                           xFract="0.48641588"
                           y3="1.07083"
                           yFract="0.24206136"
                           z3="2.04499"
                           zFract="0.12143954"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.34771"
                           xFract="0.67783767"
                           y3="0.19884"
                           yFract="0.04494849"
                           z3="12.63305"
                           zFract="0.75020014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29311"
                           xFract="0.8833543"
                           y3="0.37969"
                           yFract="0.08582981"
                           z3="14.7331"
                           zFract="0.87490936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07088"
                           xFract="0.48012868"
                           y3="4.37075"
                           yFract="0.98800733"
                           z3="8.39949"
                           zFract="0.49879472"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.6079"
                           xFract="0.6374509"
                           y3="1.1229"
                           yFract="0.25383194"
                           z3="10.41134"
                           zFract="0.61826627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60718"
                           xFract="0.33815691"
                           y3="1.94021"
                           yFract="0.4385843"
                           z3="4.26944"
                           zFract="0.25353612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04122"
                           xFract="0.73638897"
                           y3="2.97978"
                           yFract="0.67357925"
                           z3="6.3066"
                           zFract="0.37451069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7052"
                           xFract="0.7244069"
                           y3="3.45577"
                           yFract="0.78117664"
                           z3="0.00746"
                           zFract="0.000443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6437"
                           xFract="0.5004931"
                           y3="3.31324"
                           yFract="0.74895752"
                           z3="2.21722"
                           zFract="0.13166723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.03565"
                           xFract="0.6583974"
                           y3="2.29939"
                           yFract="0.51977719"
                           z3="12.55011"
                           zFract="0.74527484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03406"
                           xFract="0.8922806"
                           y3="2.6394"
                           yFract="0.59663662"
                           z3="14.77026"
                           zFract="0.87711607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2924"
                           xFract="0.49100226"
                           y3="2.10569"
                           yFract="0.47599118"
                           z3="8.48254"
                           zFract="0.50372655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3612"
                           xFract="0.66617138"
                           y3="3.53635"
                           yFract="0.79939166"
                           z3="10.37876"
                           zFract="0.61633155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91092"
                           xFract="0.84302299"
                           y3="4.14892"
                           yFract="0.93786313"
                           z3="4.28395"
                           zFract="0.25439778"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95589"
                           xFract="0.26785553"
                           y3="0.71423"
                           yFract="0.16145179"
                           z3="6.25737"
                           zFract="0.37158722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.40815"
                           xFract="0.21098114"
                           y3="1.15974"
                           yFract="0.26215913"
                           z3="0.11257"
                           zFract="0.00668485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59724"
                           xFract="0.01577743"
                           y3="1.17404"
                           yFract="0.26539142"
                           z3="2.24742"
                           zFract="0.13346063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.88863"
                           xFract="0.18185953"
                           y3="0.06987"
                           yFract="0.0157943"
                           z3="12.66477"
                           zFract="0.7520838"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81857"
                           xFract="0.39471291"
                           y3="0.34241"
                           yFract="0.07740213"
                           z3="14.84979"
                           zFract="0.88183887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50213"
                           xFract="0.98122822"
                           y3="4.3477"
                           yFract="0.98279745"
                           z3="8.32626"
                           zFract="0.49444603"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06986"
                           xFract="0.15946608"
                           y3="1.28989"
                           yFract="0.29157945"
                           z3="10.34045"
                           zFract="0.61405655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11164"
                           xFract="0.83200117"
                           y3="1.9717"
                           yFract="0.44570316"
                           z3="4.20768"
                           zFract="0.24986857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31737"
                           xFract="0.2540217"
                           y3="2.79718"
                           yFract="0.63230202"
                           z3="6.36647"
                           zFract="0.378066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84601"
                           xFract="0.22274095"
                           y3="3.43605"
                           yFract="0.77671837"
                           z3="0.13339"
                           zFract="0.00792122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00873"
                           xFract="0.95359528"
                           y3="3.22576"
                           yFract="0.7291832"
                           z3="2.09369"
                           zFract="0.12433154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50189"
                           xFract="0.15149806"
                           y3="2.20969"
                           yFract="0.49949996"
                           z3="12.62861"
                           zFract="0.74993648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4882"
                           xFract="0.39748165"
                           y3="2.67117"
                           yFract="0.60381766"
                           z3="14.76219"
                           zFract="0.87663684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82976"
                           xFract="0.99732498"
                           y3="2.1906"
                           yFract="0.49518563"
                           z3="8.38518"
                           zFract="0.49794493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31767"
                           xFract="0.13582043"
                           y3="3.48395"
                           yFract="0.78754605"
                           z3="10.33723"
                           zFract="0.61386533"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71881"
                           xFract="0.32646142"
                           y3="4.13341"
                           yFract="0.93435652"
                           z3="4.2676"
                           zFract="0.25342685"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44924"
                           xFract="0.76295741"
                           y3="0.77609"
                           yFract="0.17543578"
                           z3="6.23008"
                           zFract="0.36996663"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04687"
                           xFract="0.73430739"
                           y3="1.21953"
                           yFract="0.27567524"
                           z3="0.05925"
                           zFract="0.0035185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87977"
                           xFract="0.48860188"
                           y3="1.0671"
                           yFract="0.2412182"
                           z3="2.05093"
                           zFract="0.12179228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.34252"
                           xFract="0.67707031"
                           y3="0.20104"
                           yFract="0.0454458"
                           z3="12.62259"
                           zFract="0.74957899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2889"
                           xFract="0.88304552"
                           y3="0.38425"
                           yFract="0.0868606"
                           z3="14.73776"
                           zFract="0.87518609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07649"
                           xFract="0.47897958"
                           y3="4.3703"
                           yFract="0.9879056"
                           z3="8.39366"
                           zFract="0.49844851"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61247"
                           xFract="0.6389118"
                           y3="1.12791"
                           yFract="0.25496445"
                           z3="10.41785"
                           zFract="0.61865286"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59932"
                           xFract="0.33765238"
                           y3="1.94936"
                           yFract="0.44065265"
                           z3="4.27157"
                           zFract="0.25366261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0371"
                           xFract="0.73506702"
                           y3="2.97522"
                           yFract="0.67254846"
                           z3="6.30957"
                           zFract="0.37468706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70707"
                           xFract="0.72546243"
                           y3="3.46187"
                           yFract="0.78255554"
                           z3="0.0151"
                           zFract="0.0008967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.65521"
                           xFract="0.50260621"
                           y3="3.3120"
                           yFract="0.74867722"
                           z3="2.21051"
                           zFract="0.13126877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.04117"
                           xFract="0.65912765"
                           y3="2.29629"
                           yFract="0.51907644"
                           z3="12.55981"
                           zFract="0.74585086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03471"
                           xFract="0.89188793"
                           y3="2.6348"
                           yFract="0.59559679"
                           z3="14.76325"
                           zFract="0.87669979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29437"
                           xFract="0.4909539"
                           y3="2.10185"
                           yFract="0.47512314"
                           z3="8.47585"
                           zFract="0.50332927"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36778"
                           xFract="0.66751715"
                           y3="3.53686"
                           yFract="0.79950694"
                           z3="10.37164"
                           zFract="0.61590873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89706"
                           xFract="0.84085899"
                           y3="4.15378"
                           yFract="0.93896173"
                           z3="4.29732"
                           zFract="0.25519175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.94279"
                           xFract="0.26333116"
                           y3="0.69689"
                           yFract="0.15753208"
                           z3="6.2615"
                           zFract="0.37183247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41857"
                           xFract="0.21499669"
                           y3="1.17722"
                           yFract="0.26611049"
                           z3="0.11192"
                           zFract="0.00664625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59111"
                           xFract="0.01713344"
                           y3="1.17542"
                           yFract="0.26570337"
                           z3="2.24885"
                           zFract="0.13354555"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89302"
                           xFract="0.18153896"
                           y3="0.05943"
                           yFract="0.01343434"
                           z3="12.64966"
                           zFract="0.75118651"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80993"
                           xFract="0.39308592"
                           y3="0.34298"
                           yFract="0.07753097"
                           z3="14.85875"
                           zFract="0.88237095"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50954"
                           xFract="0.98147512"
                           y3="4.33705"
                           yFract="0.98039002"
                           z3="8.32283"
                           zFract="0.49424234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06696"
                           xFract="0.15745051"
                           y3="1.27708"
                           yFract="0.28868375"
                           z3="10.33977"
                           zFract="0.61401617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10349"
                           xFract="0.82985751"
                           y3="1.96685"
                           yFract="0.44460681"
                           z3="4.21416"
                           zFract="0.25025338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32031"
                           xFract="0.25252047"
                           y3="2.78899"
                           yFract="0.63045068"
                           z3="6.36022"
                           zFract="0.37769485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84964"
                           xFract="0.22291305"
                           y3="3.44386"
                           yFract="0.77848382"
                           z3="0.13523"
                           zFract="0.00803049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01324"
                           xFract="0.95402043"
                           y3="3.22171"
                           yFract="0.7282677"
                           z3="2.09538"
                           zFract="0.1244319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50209"
                           xFract="0.1528672"
                           y3="2.22215"
                           yFract="0.50231654"
                           z3="12.63403"
                           zFract="0.75025834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48121"
                           xFract="0.39479877"
                           y3="2.65954"
                           yFract="0.6011887"
                           z3="14.76101"
                           zFract="0.87656677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82881"
                           xFract="0.99638512"
                           y3="2.18393"
                           yFract="0.49367787"
                           z3="8.38015"
                           zFract="0.49764623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31524"
                           xFract="0.1375914"
                           y3="3.49541"
                           yFract="0.79013659"
                           z3="10.33789"
                           zFract="0.61390452"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71558"
                           xFract="0.32842065"
                           y3="4.14515"
                           yFract="0.93701034"
                           z3="4.25764"
                           zFract="0.25283539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44093"
                           xFract="0.76226306"
                           y3="0.78434"
                           yFract="0.17730069"
                           z3="6.23806"
                           zFract="0.37044051"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05848"
                           xFract="0.73718829"
                           y3="1.22491"
                           yFract="0.27689139"
                           z3="0.05333"
                           zFract="0.00316694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89266"
                           xFract="0.49064267"
                           y3="1.06283"
                           yFract="0.24025297"
                           z3="2.05822"
                           zFract="0.12222519"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.33709"
                           xFract="0.67609659"
                           y3="0.20183"
                           yFract="0.04562438"
                           z3="12.61157"
                           zFract="0.74892458"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28589"
                           xFract="0.88305078"
                           y3="0.38951"
                           yFract="0.08804962"
                           z3="14.74298"
                           zFract="0.87549608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08155"
                           xFract="0.47787824"
                           y3="4.36932"
                           yFract="0.98768407"
                           z3="8.38683"
                           zFract="0.49804292"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61692"
                           xFract="0.64049953"
                           y3="1.13425"
                           yFract="0.25639761"
                           z3="10.42513"
                           zFract="0.61908518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59167"
                           xFract="0.33720139"
                           y3="1.95862"
                           yFract="0.44274587"
                           z3="4.27305"
                           zFract="0.2537505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03448"
                           xFract="0.73398673"
                           y3="2.9702"
                           yFract="0.67141369"
                           z3="6.31286"
                           zFract="0.37488243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70887"
                           xFract="0.72642628"
                           y3="3.46728"
                           yFract="0.78377847"
                           z3="0.02228"
                           zFract="0.00132307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66549"
                           xFract="0.5045339"
                           y3="3.31125"
                           yFract="0.74850768"
                           z3="2.20386"
                           zFract="0.13087387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.04625"
                           xFract="0.65984409"
                           y3="2.29383"
                           yFract="0.51852036"
                           z3="12.56933"
                           zFract="0.7464162"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03567"
                           xFract="0.89155482"
                           y3="2.63019"
                           yFract="0.5945547"
                           z3="14.75641"
                           zFract="0.8762936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29614"
                           xFract="0.49088108"
                           y3="2.09814"
                           yFract="0.4742845"
                           z3="8.46809"
                           zFract="0.50286845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37385"
                           xFract="0.66869979"
                           y3="3.53681"
                           yFract="0.79949564"
                           z3="10.3657"
                           zFract="0.61555599"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88316"
                           xFract="0.83873237"
                           y3="4.15904"
                           yFract="0.94015075"
                           z3="4.30956"
                           zFract="0.2559186"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92989"
                           xFract="0.25878942"
                           y3="0.67905"
                           yFract="0.15349935"
                           z3="6.26634"
                           zFract="0.37211989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42949"
                           xFract="0.21915081"
                           y3="1.19506"
                           yFract="0.27014322"
                           z3="0.1101"
                           zFract="0.00653817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58599"
                           xFract="0.01823974"
                           y3="1.17634"
                           yFract="0.26591134"
                           z3="2.25029"
                           zFract="0.13363106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89633"
                           xFract="0.18100922"
                           y3="0.04901"
                           yFract="0.0110789"
                           z3="12.63429"
                           zFract="0.75027378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80106"
                           xFract="0.3915179"
                           y3="0.34447"
                           yFract="0.07786779"
                           z3="14.86764"
                           zFract="0.88289888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51644"
                           xFract="0.98164479"
                           y3="4.3266"
                           yFract="0.9780278"
                           z3="8.31921"
                           zFract="0.49402737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06384"
                           xFract="0.15543822"
                           y3="1.26468"
                           yFract="0.28588073"
                           z3="10.34049"
                           zFract="0.61405892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09559"
                           xFract="0.82775828"
                           y3="1.96196"
                           yFract="0.44350143"
                           z3="4.22029"
                           zFract="0.2506174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3239"
                           xFract="0.25105815"
                           y3="2.78227"
                           yFract="0.62893162"
                           z3="6.35357"
                           zFract="0.37729995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8525"
                           xFract="0.22321102"
                           y3="3.45145"
                           yFract="0.78019954"
                           z3="0.13629"
                           zFract="0.00809344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01873"
                           xFract="0.95472558"
                           y3="3.21844"
                           yFract="0.72752852"
                           z3="2.09794"
                           zFract="0.12458392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50226"
                           xFract="0.15430324"
                           y3="2.23515"
                           yFract="0.50525519"
                           z3="12.6388"
                           zFract="0.7505416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47475"
                           xFract="0.39216314"
                           y3="2.64741"
                           yFract="0.59844671"
                           z3="14.76024"
                           zFract="0.87652104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82725"
                           xFract="0.99520944"
                           y3="2.17623"
                           yFract="0.49193729"
                           z3="8.37523"
                           zFract="0.49735406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.31227"
                           xFract="0.13940932"
                           y3="3.50635"
                           yFract="0.79260957"
                           z3="10.33995"
                           zFract="0.61402686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71184"
                           xFract="0.33045373"
                           y3="4.15666"
                           yFract="0.93961218"
                           z3="4.24712"
                           zFract="0.25221067"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4325"
                           xFract="0.76146837"
                           y3="0.79191"
                           yFract="0.17901189"
                           z3="6.24687"
                           zFract="0.37096368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07002"
                           xFract="0.74007584"
                           y3="1.23047"
                           yFract="0.27814823"
                           z3="0.04682"
                           zFract="0.00278036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90511"
                           xFract="0.49253629"
                           y3="1.05802"
                           yFract="0.23916567"
                           z3="2.0667"
                           zFract="0.12272877"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.33158"
                           xFract="0.67495237"
                           y3="0.20125"
                           yFract="0.04549327"
                           z3="12.60017"
                           zFract="0.7482476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28399"
                           xFract="0.88333664"
                           y3="0.39533"
                           yFract="0.08936523"
                           z3="14.74863"
                           zFract="0.87583159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08599"
                           xFract="0.47683838"
                           y3="4.36781"
                           yFract="0.98734274"
                           z3="8.37913"
                           zFract="0.49758566"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62121"
                           xFract="0.64220061"
                           y3="1.14187"
                           yFract="0.25812011"
                           z3="10.4330"
                           zFract="0.61955253"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58426"
                           xFract="0.33679965"
                           y3="1.9679"
                           yFract="0.44484361"
                           z3="4.27392"
                           zFract="0.25380216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03329"
                           xFract="0.73313439"
                           y3="2.96472"
                           yFract="0.67017493"
                           z3="6.31643"
                           zFract="0.37509443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71066"
                           xFract="0.72731696"
                           y3="3.47206"
                           yFract="0.78485899"
                           z3="0.02888"
                           zFract="0.00171501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67451"
                           xFract="0.50626692"
                           y3="3.31096"
                           yFract="0.74844213"
                           z3="2.19735"
                           zFract="0.13048728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.05078"
                           xFract="0.66052407"
                           y3="2.2920"
                           yFract="0.51810669"
                           z3="12.5786"
                           zFract="0.74696669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03688"
                           xFract="0.89127969"
                           y3="2.62566"
                           yFract="0.5935307"
                           z3="14.74982"
                           zFract="0.87590226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29764"
                           xFract="0.49076784"
                           y3="2.09454"
                           yFract="0.47347072"
                           z3="8.4594"
                           zFract="0.50235241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37931"
                           xFract="0.66969294"
                           y3="3.53614"
                           yFract="0.79934419"
                           z3="10.36092"
                           zFract="0.61527214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86932"
                           xFract="0.83666045"
                           y3="4.16468"
                           yFract="0.94142566"
                           z3="4.32061"
                           zFract="0.2565748"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91724"
                           xFract="0.25425707"
                           y3="0.66086"
                           yFract="0.1493875"
                           z3="6.27169"
                           zFract="0.37243759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44089"
                           xFract="0.22343054"
                           y3="1.21318"
                           yFract="0.27423924"
                           z3="0.10721"
                           zFract="0.00636655"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58182"
                           xFract="0.01910694"
                           y3="1.17679"
                           yFract="0.26601306"
                           z3="2.25174"
                           zFract="0.13371717"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89851"
                           xFract="0.18027635"
                           y3="0.03875"
                           yFract="0.00875963"
                           z3="12.61878"
                           zFract="0.74935273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79199"
                           xFract="0.39000566"
                           y3="0.3468"
                           yFract="0.07839448"
                           z3="14.87633"
                           zFract="0.88341492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52275"
                           xFract="0.98172382"
                           y3="4.31637"
                           yFract="0.97571531"
                           z3="8.31548"
                           zFract="0.49380587"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.06055"
                           xFract="0.15346045"
                           y3="1.25288"
                           yFract="0.28321334"
                           z3="10.34254"
                           zFract="0.61418066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08798"
                           xFract="0.82572712"
                           y3="1.95717"
                           yFract="0.44241865"
                           z3="4.22604"
                           zFract="0.25095886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32812"
                           xFract="0.24964429"
                           y3="2.77707"
                           yFract="0.62775616"
                           z3="6.34655"
                           zFract="0.37688307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85456"
                           xFract="0.22364187"
                           y3="3.45883"
                           yFract="0.78186778"
                           z3="0.13658"
                           zFract="0.00811066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0252"
                           xFract="0.95571075"
                           y3="3.21595"
                           yFract="0.72696565"
                           z3="2.10142"
                           zFract="0.12479058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50238"
                           xFract="0.15578864"
                           y3="2.2485"
                           yFract="0.50827296"
                           z3="12.64283"
                           zFract="0.75078092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46887"
                           xFract="0.38960262"
                           y3="2.63494"
                           yFract="0.59562787"
                           z3="14.75996"
                           zFract="0.87650441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82513"
                           xFract="0.99381336"
                           y3="2.16755"
                           yFract="0.48997518"
                           z3="8.37056"
                           zFract="0.49707674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30867"
                           xFract="0.14127484"
                           y3="3.51662"
                           yFract="0.7949311"
                           z3="10.34326"
                           zFract="0.61422342"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.70776"
                           xFract="0.33251833"
                           y3="4.16786"
                           yFract="0.94214393"
                           z3="4.23613"
                           zFract="0.25155804"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42391"
                           xFract="0.76055193"
                           y3="0.79868"
                           yFract="0.18054224"
                           z3="6.25648"
                           zFract="0.37153436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08142"
                           xFract="0.74295293"
                           y3="1.23618"
                           yFract="0.27943897"
                           z3="0.03984"
                           zFract="0.00236586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91707"
                           xFract="0.49427973"
                           y3="1.05273"
                           yFract="0.23796987"
                           z3="2.07621"
                           zFract="0.12329351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.32617"
                           xFract="0.67367628"
                           y3="0.19933"
                           yFract="0.04505925"
                           z3="12.58856"
                           zFract="0.74755815"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28312"
                           xFract="0.8838716"
                           y3="0.40157"
                           yFract="0.09077578"
                           z3="14.75457"
                           zFract="0.87618434"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08978"
                           xFract="0.47586473"
                           y3="4.36576"
                           yFract="0.98687933"
                           z3="8.37071"
                           zFract="0.49708565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62533"
                           xFract="0.64400631"
                           y3="1.15071"
                           yFract="0.26011839"
                           z3="10.44129"
                           zFract="0.62004482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57713"
                           xFract="0.33644481"
                           y3="1.97711"
                           yFract="0.44692553"
                           z3="4.27421"
                           zFract="0.25381938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03343"
                           xFract="0.73248817"
                           y3="2.95876"
                           yFract="0.66882768"
                           z3="6.32023"
                           zFract="0.37532009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7125"
                           xFract="0.72814961"
                           y3="3.47624"
                           yFract="0.78580388"
                           z3="0.03481"
                           zFract="0.00206715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68225"
                           xFract="0.5077957"
                           y3="3.31108"
                           yFract="0.74846926"
                           z3="2.19106"
                           zFract="0.13011375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.05467"
                           xFract="0.66114996"
                           y3="2.2908"
                           yFract="0.51783543"
                           z3="12.58755"
                           zFract="0.74749817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03829"
                           xFract="0.89105954"
                           y3="2.62127"
                           yFract="0.59253834"
                           z3="14.74357"
                           zFract="0.87553111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2988"
                           xFract="0.49059594"
                           y3="2.09101"
                           yFract="0.47267276"
                           z3="8.44994"
                           zFract="0.50179064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38408"
                           xFract="0.67047529"
                           y3="3.5348"
                           yFract="0.79904128"
                           z3="10.35727"
                           zFract="0.61505539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s1s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85567"
                           xFract="0.83466528"
                           y3="4.17067"
                           yFract="0.9427797"
                           z3="4.33044"
                           zFract="0.25715854"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90493"
                           xFract="0.24976755"
                           y3="0.64246"
                           yFract="0.14522818"
                           z3="6.27736"
                           zFract="0.3727743"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45274"
                           xFract="0.2278221"
                           y3="1.23151"
                           yFract="0.27838274"
                           z3="0.10338"
                           zFract="0.00613911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57853"
                           xFract="0.01974536"
                           y3="1.17674"
                           yFract="0.26600176"
                           z3="2.25318"
                           zFract="0.13380268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.8995"
                           xFract="0.17934442"
                           y3="0.02879"
                           yFract="0.00650817"
                           z3="12.6033"
                           zFract="0.74843347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78278"
                           xFract="0.38855304"
                           y3="0.3499"
                           yFract="0.07909523"
                           z3="14.8847"
                           zFract="0.88391197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52838"
                           xFract="0.98169798"
                           y3="4.30639"
                           yFract="0.97345933"
                           z3="8.31176"
                           zFract="0.49358496"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05714"
                           xFract="0.15154284"
                           y3="1.24182"
                           yFract="0.28071323"
                           z3="10.34584"
                           zFract="0.61437663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08069"
                           xFract="0.82378573"
                           y3="1.95262"
                           yFract="0.44139012"
                           z3="4.23138"
                           zFract="0.25127597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33291"
                           xFract="0.24829177"
                           y3="2.7734"
                           yFract="0.62692656"
                           z3="6.33918"
                           zFract="0.37644541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85582"
                           xFract="0.22420899"
                           y3="3.46603"
                           yFract="0.78349534"
                           z3="0.13612"
                           zFract="0.00808334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03264"
                           xFract="0.95697397"
                           y3="3.21424"
                           yFract="0.72657911"
                           z3="2.10584"
                           zFract="0.12505305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50243"
                           xFract="0.15730582"
                           y3="2.26201"
                           yFract="0.51132689"
                           z3="12.64604"
                           zFract="0.75097154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46366"
                           xFract="0.38715404"
                           y3="2.6223"
                           yFract="0.5927706"
                           z3="14.76021"
                           zFract="0.87651926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82252"
                           xFract="0.9922185"
                           y3="2.15796"
                           yFract="0.48780736"
                           z3="8.36627"
                           zFract="0.49682198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.30439"
                           xFract="0.1431808"
                           y3="3.52607"
                           yFract="0.79706728"
                           z3="10.34766"
                           zFract="0.61448471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.70347"
                           xFract="0.3345811"
                           y3="4.17868"
                           yFract="0.94458979"
                           z3="4.22475"
                           zFract="0.25088225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41516"
                           xFract="0.75950357"
                           y3="0.80456"
                           yFract="0.18187141"
                           z3="6.26683"
                           zFract="0.37214899"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09258"
                           xFract="0.74580225"
                           y3="1.24206"
                           yFract="0.28076815"
                           z3="0.03251"
                           zFract="0.00193057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92854"
                           xFract="0.49587752"
                           y3="1.0470"
                           yFract="0.23667461"
                           z3="2.08655"
                           zFract="0.12390754"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3210"
                           xFract="0.67230249"
                           y3="0.19613"
                           yFract="0.04433589"
                           z3="12.57689"
                           zFract="0.74686514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28319"
                           xFract="0.88461996"
                           y3="0.40807"
                           yFract="0.0922451"
                           z3="14.76068"
                           zFract="0.87654717"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09286"
                           xFract="0.47496678"
                           y3="4.36315"
                           yFract="0.98628934"
                           z3="8.36172"
                           zFract="0.49655179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62922"
                           xFract="0.64589808"
                           y3="1.16071"
                           yFract="0.26237889"
                           z3="10.4498"
                           zFract="0.62055018"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57031"
                           xFract="0.33613031"
                           y3="1.98614"
                           yFract="0.44896676"
                           z3="4.27394"
                           zFract="0.25380335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0348"
                           xFract="0.73203075"
                           y3="2.95234"
                           yFract="0.66737644"
                           z3="6.32418"
                           zFract="0.37555466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71444"
                           xFract="0.72894306"
                           y3="3.4799"
                           yFract="0.78663122"
                           z3="0.03998"
                           zFract="0.00237417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68871"
                           xFract="0.50911686"
                           y3="3.31158"
                           yFract="0.74858228"
                           z3="2.18505"
                           zFract="0.12975685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.05783"
                           xFract="0.66170303"
                           y3="2.29022"
                           yFract="0.51770432"
                           z3="12.59613"
                           zFract="0.74800769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03986"
                           xFract="0.89089331"
                           y3="2.61708"
                           yFract="0.59159119"
                           z3="14.73774"
                           zFract="0.8751849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29954"
                           xFract="0.49034522"
                           y3="2.08751"
                           yFract="0.47188159"
                           z3="8.43988"
                           zFract="0.50119323"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38809"
                           xFract="0.6710286"
                           y3="3.53275"
                           yFract="0.79857788"
                           z3="10.3547"
                           zFract="0.61490277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;;s1;s2;s3;s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.84231"
                           xFract="0.83276079"
                           y3="4.17696"
                           yFract="0.94420155"
                           z3="4.33902"
                           zFract="0.25766806"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.89299"
                           xFract="0.2453448"
                           y3="0.62401"
                           yFract="0.14105756"
                           z3="6.28314"
                           zFract="0.37311754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46501"
                           xFract="0.23231171"
                           y3="1.24998"
                           yFract="0.28255788"
                           z3="0.09874"
                           zFract="0.00586357"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57605"
                           xFract="0.02016643"
                           y3="1.17617"
                           yFract="0.26587291"
                           z3="2.25457"
                           zFract="0.13388522"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89927"
                           xFract="0.17822679"
                           y3="0.0193"
                           yFract="0.00436296"
                           z3="12.58801"
                           zFract="0.74752549"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7735"
                           xFract="0.38716584"
                           y3="0.3537"
                           yFract="0.07995422"
                           z3="14.89263"
                           zFract="0.88438288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53328"
                           xFract="0.98155862"
                           y3="4.29667"
                           yFract="0.97126213"
                           z3="8.30818"
                           zFract="0.49337237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05364"
                           xFract="0.1497082"
                           y3="1.23165"
                           yFract="0.2784143"
                           z3="10.3503"
                           zFract="0.61464148"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07374"
                           xFract="0.82195159"
                           y3="1.94843"
                           yFract="0.44044297"
                           z3="4.23628"
                           zFract="0.25156695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33824"
                           xFract="0.24700874"
                           y3="2.77128"
                           yFract="0.62644733"
                           z3="6.33151"
                           zFract="0.37598994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85628"
                           xFract="0.22491689"
                           y3="3.47309"
                           yFract="0.78509125"
                           z3="0.13495"
                           zFract="0.00801386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04102"
                           xFract="0.95850823"
                           y3="3.2133"
                           yFract="0.72636663"
                           z3="2.1112"
                           zFract="0.12537135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.5024"
                           xFract="0.15883866"
                           y3="2.27552"
                           yFract="0.51438082"
                           z3="12.64835"
                           zFract="0.75110872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45917"
                           xFract="0.38484755"
                           y3="2.60967"
                           yFract="0.58991559"
                           z3="14.76104"
                           zFract="0.87656855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81949"
                           xFract="0.99044761"
                           y3="2.14754"
                           yFract="0.48545192"
                           z3="8.36245"
                           zFract="0.49659514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29935"
                           xFract="0.1451293"
                           y3="3.53458"
                           yFract="0.79899096"
                           z3="10.35296"
                           zFract="0.61479944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69914"
                           xFract="0.3365997"
                           y3="4.18904"
                           yFract="0.94693167"
                           z3="4.21313"
                           zFract="0.25019221"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40625"
                           xFract="0.75831313"
                           y3="0.80946"
                           yFract="0.18297906"
                           z3="6.27787"
                           zFract="0.37280459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10346"
                           xFract="0.74861484"
                           y3="1.2481"
                           yFract="0.28213349"
                           z3="0.02496"
                           zFract="0.00148222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.93949"
                           xFract="0.49733395"
                           y3="1.04092"
                           yFract="0.23530023"
                           z3="2.09753"
                           zFract="0.12455957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31621"
                           xFract="0.67086634"
                           y3="0.19172"
                           yFract="0.04333901"
                           z3="12.56535"
                           zFract="0.74617985"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28409"
                           xFract="0.88554438"
                           y3="0.41469"
                           yFract="0.09374155"
                           z3="14.76683"
                           zFract="0.87691238"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09522"
                           xFract="0.47414648"
                           y3="4.35998"
                           yFract="0.98557277"
                           z3="8.35234"
                           zFract="0.49599476"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63288"
                           xFract="0.64786577"
                           y3="1.17178"
                           yFract="0.26488126"
                           z3="10.45837"
                           zFract="0.6210591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.56383"
                           xFract="0.33585524"
                           y3="1.99493"
                           yFract="0.45095373"
                           z3="4.27316"
                           zFract="0.25375703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03728"
                           xFract="0.73173863"
                           y3="2.94546"
                           yFract="0.66582121"
                           z3="6.3282"
                           zFract="0.37579338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71657"
                           xFract="0.72972285"
                           y3="3.48311"
                           yFract="0.78735684"
                           z3="0.04431"
                           zFract="0.0026313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69389"
                           xFract="0.51022134"
                           y3="3.31238"
                           yFract="0.74876313"
                           z3="2.17938"
                           zFract="0.12942015"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.06019"
                           xFract="0.6621639"
                           y3="2.29021"
                           yFract="0.51770206"
                           z3="12.60428"
                           zFract="0.74849167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04156"
                           xFract="0.89078532"
                           y3="2.61318"
                           yFract="0.59070959"
                           z3="14.73241"
                           zFract="0.87486839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29979"
                           xFract="0.48999971"
                           y3="2.08402"
                           yFract="0.47109268"
                           z3="8.4294"
                           zFract="0.50057089"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.3913"
                           xFract="0.67134393"
                           y3="3.52998"
                           yFract="0.79795173"
                           z3="10.35316"
                           zFract="0.61481132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;s2;s3;s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82936"
                           xFract="0.83096821"
                           y3="4.18353"
                           yFract="0.9456867"
                           z3="4.34637"
                           zFract="0.25810453"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.88148"
                           xFract="0.24101641"
                           y3="0.60565"
                           yFract="0.13690728"
                           z3="6.2888"
                           zFract="0.37345365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47764"
                           xFract="0.23687518"
                           y3="1.26848"
                           yFract="0.28673981"
                           z3="0.09345"
                           zFract="0.00554943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57431"
                           xFract="0.02038273"
                           y3="1.17507"
                           yFract="0.26562426"
                           z3="2.25587"
                           zFract="0.13396242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89777"
                           xFract="0.17692948"
                           y3="0.01042"
                           yFract="0.00235564"
                           z3="12.57305"
                           zFract="0.74663711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76421"
                           xFract="0.38584563"
                           y3="0.35811"
                           yFract="0.0809511"
                           z3="14.89998"
                           zFract="0.88481935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53738"
                           xFract="0.98129317"
                           y3="4.28722"
                           yFract="0.96912596"
                           z3="8.30489"
                           zFract="0.493177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0501"
                           xFract="0.14797988"
                           y3="1.22249"
                           yFract="0.27634368"
                           z3="10.35582"
                           zFract="0.61496928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06716"
                           xFract="0.82024639"
                           y3="1.94474"
                           yFract="0.43960884"
                           z3="4.24076"
                           zFract="0.25183299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34405"
                           xFract="0.24580579"
                           y3="2.7707"
                           yFract="0.62631622"
                           z3="6.3236"
                           zFract="0.37552021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85594"
                           xFract="0.22576559"
                           y3="3.48001"
                           yFract="0.78665552"
                           z3="0.13311"
                           zFract="0.00790459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05028"
                           xFract="0.96029954"
                           y3="3.21311"
                           yFract="0.72632368"
                           z3="2.11747"
                           zFract="0.12574369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50229"
                           xFract="0.16036682"
                           y3="2.28885"
                           yFract="0.51739407"
                           z3="12.64973"
                           zFract="0.75119067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45546"
                           xFract="0.38271523"
                           y3="2.59723"
                           yFract="0.58710353"
                           z3="14.76247"
                           zFract="0.87665347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81614"
                           xFract="0.9885327"
                           y3="2.1364"
                           yFract="0.48293372"
                           z3="8.35923"
                           zFract="0.49640392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.2935"
                           xFract="0.14711769"
                           y3="3.54204"
                           yFract="0.80067729"
                           z3="10.35899"
                           zFract="0.61515753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69491"
                           xFract="0.33853995"
                           y3="4.19888"
                           yFract="0.949156"
                           z3="4.20137"
                           zFract="0.24949386"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3972"
                           xFract="0.75697548"
                           y3="0.8133"
                           yFract="0.18384709"
                           z3="6.28949"
                           zFract="0.37349463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11398"
                           xFract="0.75137391"
                           y3="1.25429"
                           yFract="0.28353274"
                           z3="0.01732"
                           zFract="0.00102853"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.94988"
                           xFract="0.49865137"
                           y3="1.03458"
                           yFract="0.23386707"
                           z3="2.10893"
                           zFract="0.12523655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31192"
                           xFract="0.66939809"
                           y3="0.18616"
                           yFract="0.04208217"
                           z3="12.55409"
                           zFract="0.74551119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28574"
                           xFract="0.88661562"
                           y3="0.42131"
                           yFract="0.095238"
                           z3="14.7729"
                           zFract="0.87727284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09686"
                           xFract="0.47340045"
                           y3="4.35622"
                           yFract="0.98472282"
                           z3="8.34276"
                           zFract="0.49542587"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63626"
                           xFract="0.64989167"
                           y3="1.18385"
                           yFract="0.26760969"
                           z3="10.46683"
                           zFract="0.62156149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55771"
                           xFract="0.33561222"
                           y3="2.00338"
                           yFract="0.45286385"
                           z3="4.27188"
                           zFract="0.25368102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04076"
                           xFract="0.73159142"
                           y3="2.93813"
                           yFract="0.66416427"
                           z3="6.33216"
                           zFract="0.37602854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71893"
                           xFract="0.73050246"
                           y3="3.48592"
                           yFract="0.78799204"
                           z3="0.04776"
                           zFract="0.00283618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69784"
                           xFract="0.51111328"
                           y3="3.31343"
                           yFract="0.74900048"
                           z3="2.1741"
                           zFract="0.1291066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.06167"
                           xFract="0.66251354"
                           y3="2.29074"
                           yFract="0.51782187"
                           z3="12.61195"
                           zFract="0.74894714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04337"
                           xFract="0.89073841"
                           y3="2.60963"
                           yFract="0.58990712"
                           z3="14.72764"
                           zFract="0.87458513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29947"
                           xFract="0.48953695"
                           y3="2.08048"
                           yFract="0.47029246"
                           z3="8.41865"
                           zFract="0.49993251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39364"
                           xFract="0.67140191"
                           y3="3.52644"
                           yFract="0.79715151"
                           z3="10.35259"
                           zFract="0.61477747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;s2;s3;s9;s5s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8169"
                           xFract="0.82929642"
                           y3="4.19032"
                           yFract="0.94722157"
                           z3="4.3525"
                           zFract="0.25846855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.87046"
                           xFract="0.23681445"
                           y3="0.58756"
                           yFract="0.13281804"
                           z3="6.29414"
                           zFract="0.37377076"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4906"
                           xFract="0.241501"
                           y3="1.28696"
                           yFract="0.29091721"
                           z3="0.08767"
                           zFract="0.00520619"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57323"
                           xFract="0.0204088"
                           y3="1.17343"
                           yFract="0.26525354"
                           z3="2.25703"
                           zFract="0.13403131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.89499"
                           xFract="0.17546862"
                           y3="0.00231"
                           yFract="0.00052237"
                           z3="12.5586"
                           zFract="0.74577901"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75498"
                           xFract="0.38459819"
                           y3="0.36306"
                           yFract="0.08207004"
                           z3="14.90667"
                           zFract="0.88521663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54064"
                           xFract="0.9808938"
                           y3="4.27804"
                           yFract="0.96705082"
                           z3="8.30207"
                           zFract="0.49300953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04656"
                           xFract="0.14637476"
                           y3="1.21442"
                           yFract="0.27451946"
                           z3="10.3623"
                           zFract="0.61535409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06098"
                           xFract="0.81868732"
                           y3="1.94165"
                           yFract="0.43891035"
                           z3="4.24481"
                           zFract="0.2520735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35029"
                           xFract="0.24468707"
                           y3="2.77161"
                           yFract="0.62652192"
                           z3="6.31549"
                           zFract="0.37503861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85482"
                           xFract="0.22675567"
                           y3="3.48683"
                           yFract="0.78819718"
                           z3="0.13065"
                           zFract="0.00775851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06038"
                           xFract="0.96234006"
                           y3="3.21367"
                           yFract="0.72645027"
                           z3="2.12463"
                           zFract="0.12616888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50209"
                           xFract="0.16187417"
                           y3="2.30184"
                           yFract="0.52033046"
                           z3="12.65012"
                           zFract="0.75121383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45258"
                           xFract="0.38078496"
                           y3="2.58514"
                           yFract="0.58437059"
                           z3="14.7645"
                           zFract="0.87677402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81253"
                           xFract="0.98649455"
                           y3="2.12462"
                           yFract="0.48027085"
                           z3="8.35668"
                           zFract="0.49625249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.28679"
                           xFract="0.14914672"
                           y3="3.54837"
                           yFract="0.80210819"
                           z3="10.36555"
                           zFract="0.61554708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69092"
                           xFract="0.34036314"
                           y3="4.2081"
                           yFract="0.95124018"
                           z3="4.18963"
                           zFract="0.24879669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38802"
                           xFract="0.75548579"
                           y3="0.81602"
                           yFract="0.18446194"
                           z3="6.30159"
                           zFract="0.37421317"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12411"
                           xFract="0.75407472"
                           y3="1.26064"
                           yFract="0.28496816"
                           z3="0.00973"
                           zFract="0.00057781"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95971"
                           xFract="0.49984334"
                           y3="1.0281"
                           yFract="0.23240227"
                           z3="2.12052"
                           zFract="0.12592481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30822"
                           xFract="0.66792553"
                           y3="0.17954"
                           yFract="0.04058572"
                           z3="12.54325"
                           zFract="0.74486747"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28804"
                           xFract="0.88779715"
                           y3="0.42778"
                           yFract="0.09670055"
                           z3="14.77877"
                           zFract="0.87762143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09779"
                           xFract="0.47272447"
                           y3="4.35185"
                           yFract="0.98373498"
                           z3="8.33314"
                           zFract="0.49485459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63933"
                           xFract="0.65195973"
                           y3="1.19683"
                           yFract="0.27054381"
                           z3="10.47502"
                           zFract="0.62204784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55199"
                           xFract="0.33540004"
                           y3="2.01141"
                           yFract="0.45467903"
                           z3="4.27015"
                           zFract="0.25357828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0451"
                           xFract="0.73156509"
                           y3="2.93038"
                           yFract="0.66241238"
                           z3="6.33597"
                           zFract="0.37625479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72162"
                           xFract="0.73131163"
                           y3="3.48842"
                           yFract="0.78855717"
                           z3="0.05029"
                           zFract="0.00298642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70062"
                           xFract="0.51179766"
                           y3="3.31467"
                           yFract="0.74928078"
                           z3="2.16922"
                           zFract="0.12881681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.06222"
                           xFract="0.66273423"
                           y3="2.29174"
                           yFract="0.51804792"
                           z3="12.6191"
                           zFract="0.74937174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04524"
                           xFract="0.89074959"
                           y3="2.60649"
                           yFract="0.58919732"
                           z3="14.7235"
                           zFract="0.87433928"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29852"
                           xFract="0.48894182"
                           y3="2.07686"
                           yFract="0.46947416"
                           z3="8.40781"
                           zFract="0.49928879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39509"
                           xFract="0.67119976"
                           y3="3.52214"
                           yFract="0.7961795"
                           z3="10.35291"
                           zFract="0.61479647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a25" order="S"/>
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                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;s2;s3;s9;s8;s6s13;s7;s8;s1s10;s2s9s15;s3;s3s4s9s12s19;s5;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s5s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80502"
                           xFract="0.82775852"
                           y3="4.19729"
                           yFract="0.94879714"
                           z3="4.35747"
                           zFract="0.25876369"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.85998"
                           xFract="0.23276682"
                           y3="0.5699"
                           yFract="0.12882599"
                           z3="6.29896"
                           zFract="0.37405699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50384"
                           xFract="0.24616807"
                           y3="1.30532"
                           yFract="0.29506749"
                           z3="0.08157"
                           zFract="0.00484395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57274"
                           xFract="0.0202572"
                           y3="1.17124"
                           yFract="0.26475849"
                           z3="2.25799"
                           zFract="0.13408832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.66321"
                           xFract="0.17385094"
                           y3="4.41892"
                           yFract="0.9988958"
                           z3="12.54483"
                           zFract="0.74496129"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7459"
                           xFract="0.38343098"
                           y3="0.36846"
                           yFract="0.08329071"
                           z3="14.91257"
                           zFract="0.885567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54301"
                           xFract="0.98034844"
                           y3="4.26911"
                           yFract="0.9650322"
                           z3="8.29989"
                           zFract="0.49288008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04305"
                           xFract="0.14490888"
                           y3="1.20753"
                           yFract="0.27296197"
                           z3="10.36965"
                           zFract="0.61579056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05523"
                           xFract="0.81729267"
                           y3="1.93927"
                           yFract="0.43837235"
                           z3="4.24846"
                           zFract="0.25229025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3569"
                           xFract="0.24365754"
                           y3="2.77395"
                           yFract="0.62705088"
                           z3="6.30724"
                           zFract="0.37454869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85294"
                           xFract="0.22788437"
                           y3="3.49356"
                           yFract="0.78971849"
                           z3="0.12761"
                           zFract="0.00757798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07124"
                           xFract="0.96461073"
                           y3="3.21495"
                           yFract="0.72673961"
                           z3="2.13261"
                           zFract="0.12664276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.5018"
                           xFract="0.16334488"
                           y3="2.31435"
                           yFract="0.52315834"
                           z3="12.64951"
                           zFract="0.7511776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45054"
                           xFract="0.3790779"
                           y3="2.57357"
                           yFract="0.58175519"
                           z3="14.76712"
                           zFract="0.8769296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80874"
                           xFract="0.98436014"
                           y3="2.1123"
                           yFract="0.47748592"
                           z3="8.35488"
                           zFract="0.4961456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27919"
                           xFract="0.15121322"
                           y3="3.55349"
                           yFract="0.80326557"
                           z3="10.37245"
                           zFract="0.61595683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68732"
                           xFract="0.34202974"
                           y3="4.21661"
                           yFract="0.95316387"
                           z3="4.17805"
                           zFract="0.24810902"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37876"
                           xFract="0.75384932"
                           y3="0.81758"
                           yFract="0.18481457"
                           z3="6.31401"
                           zFract="0.37495072"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1338"
                           xFract="0.75670409"
                           y3="1.26712"
                           yFract="0.28643297"
                           z3="0.0023"
                           zFract="0.00013658"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96894"
                           xFract="0.50091558"
                           y3="1.0216"
                           yFract="0.23093295"
                           z3="2.13209"
                           zFract="0.12661188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30519"
                           xFract="0.66647451"
                           y3="0.17195"
                           yFract="0.03887"
                           z3="12.53296"
                           zFract="0.74425641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2909"
                           xFract="0.88905666"
                           y3="0.43397"
                           yFract="0.0980998"
                           z3="14.78435"
                           zFract="0.87795279"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09804"
                           xFract="0.47210589"
                           y3="4.34681"
                           yFract="0.98259569"
                           z3="8.32368"
                           zFract="0.49429282"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64208"
                           xFract="0.65406009"
                           y3="1.21065"
                           yFract="0.27366782"
                           z3="10.48281"
                           zFract="0.62251044"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.54668"
                           xFract="0.33521387"
                           y3="2.01896"
                           yFract="0.45638571"
                           z3="4.26798"
                           zFract="0.25344942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05018"
                           xFract="0.73163955"
                           y3="2.92224"
                           yFract="0.66057234"
                           z3="6.3395"
                           zFract="0.37646442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72471"
                           xFract="0.73217198"
                           y3="3.49068"
                           yFract="0.78906804"
                           z3="0.05189"
                           zFract="0.00308143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70228"
                           xFract="0.51227635"
                           y3="3.31603"
                           yFract="0.74958821"
                           z3="2.16479"
                           zFract="0.12855374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.0618"
                           xFract="0.66281251"
                           y3="2.29316"
                           yFract="0.51836891"
                           z3="12.6257"
                           zFract="0.74976367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04717"
                           xFract="0.89082564"
                           y3="2.60382"
                           yFract="0.58859377"
                           z3="14.72003"
                           zFract="0.87413321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29686"
                           xFract="0.48819301"
                           y3="2.07311"
                           yFract="0.46862647"
                           z3="8.39704"
                           zFract="0.49864923"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39563"
                           xFract="0.67073243"
                           y3="3.51707"
                           yFract="0.79503342"
                           z3="10.35405"
                           zFract="0.61486417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5;s1s10;s2s9s15;s3;s3s4s9s12s19;;s6s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12s19;s1s4s11s12s17s20s25s27;s13s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.7938"
                           xFract="0.82636565"
                           y3="4.2044"
                           yFract="0.95040435"
                           z3="4.36132"
                           zFract="0.25899232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.85006"
                           xFract="0.22889436"
                           y3="0.55282"
                           yFract="0.12496506"
                           z3="6.30307"
                           zFract="0.37430106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5173"
                           xFract="0.2508556"
                           y3="1.32348"
                           yFract="0.29917256"
                           z3="0.07531"
                           zFract="0.0044722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57274"
                           xFract="0.01994751"
                           y3="1.1685"
                           yFract="0.26413911"
                           z3="2.2587"
                           zFract="0.13413048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.66867"
                           xFract="0.17208809"
                           y3="4.41278"
                           yFract="0.99750785"
                           z3="12.53187"
                           zFract="0.74419168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73704"
                           xFract="0.38235092"
                           y3="0.37425"
                           yFract="0.08459954"
                           z3="14.91759"
                           zFract="0.8858651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54447"
                           xFract="0.9796532"
                           y3="4.26043"
                           yFract="0.96307009"
                           z3="8.2985"
                           zFract="0.49279753"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03961"
                           xFract="0.14359234"
                           y3="1.20184"
                           yFract="0.27167575"
                           z3="10.37776"
                           zFract="0.61627216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04993"
                           xFract="0.81607541"
                           y3="1.93768"
                           yFract="0.43801293"
                           z3="4.25174"
                           zFract="0.25248503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.36384"
                           xFract="0.24271826"
                           y3="2.77766"
                           yFract="0.62788952"
                           z3="6.29891"
                           zFract="0.37405402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85032"
                           xFract="0.22915228"
                           y3="3.50024"
                           yFract="0.79122851"
                           z3="0.12407"
                           zFract="0.00736776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08279"
                           xFract="0.96709448"
                           y3="3.21692"
                           yFract="0.72718494"
                           z3="2.14135"
                           zFract="0.12716178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50143"
                           xFract="0.16476118"
                           y3="2.32624"
                           yFract="0.52584607"
                           z3="12.6479"
                           zFract="0.75108199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.44937"
                           xFract="0.37761688"
                           y3="2.56267"
                           yFract="0.57929125"
                           z3="14.77028"
                           zFract="0.87711726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80487"
                           xFract="0.98216146"
                           y3="2.09955"
                           yFract="0.47460378"
                           z3="8.3539"
                           zFract="0.4960874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27067"
                           xFract="0.15331854"
                           y3="3.55736"
                           yFract="0.80414038"
                           z3="10.37948"
                           zFract="0.6163743"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68423"
                           xFract="0.34350947"
                           y3="4.22435"
                           yFract="0.9549135"
                           z3="4.1668"
                           zFract="0.24744095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36948"
                           xFract="0.75207331"
                           y3="0.81794"
                           yFract="0.18489595"
                           z3="6.3266"
                           zFract="0.37569836"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14304"
                           xFract="0.75926118"
                           y3="1.27374"
                           yFract="0.28792942"
                           z3="16.83472"
                           zFract="0.99971182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97756"
                           xFract="0.50188424"
                           y3="1.01524"
                           yFract="0.22949528"
                           z3="2.1434"
                           zFract="0.12728351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30288"
                           xFract="0.6650661"
                           y3="0.16349"
                           yFract="0.03695762"
                           z3="12.52333"
                           zFract="0.74368454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29422"
                           xFract="0.89036101"
                           y3="0.43976"
                           yFract="0.09940863"
                           z3="14.78954"
                           zFract="0.87826099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09765"
                           xFract="0.47153573"
                           y3="4.34109"
                           yFract="0.98130268"
                           z3="8.31456"
                           zFract="0.49375124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64448"
                           xFract="0.6561767"
                           y3="1.22522"
                           yFract="0.27696137"
                           z3="10.49009"
                           zFract="0.62294276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5418"
                           xFract="0.33505084"
                           y3="2.02597"
                           yFract="0.45797032"
                           z3="4.2654"
                           zFract="0.25329621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05587"
                           xFract="0.73179161"
                           y3="2.91373"
                           yFract="0.65864866"
                           z3="6.34262"
                           zFract="0.37664969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72826"
                           xFract="0.7331043"
                           y3="3.49278"
                           yFract="0.78954275"
                           z3="0.05255"
                           zFract="0.00312063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70293"
                           xFract="0.51256296"
                           y3="3.31744"
                           yFract="0.74990694"
                           z3="2.16081"
                           zFract="0.12831739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.06037"
                           xFract="0.66273262"
                           y3="2.29493"
                           yFract="0.51876902"
                           z3="12.63173"
                           zFract="0.75012176"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04916"
                           xFract="0.89097447"
                           y3="2.60169"
                           yFract="0.58811228"
                           z3="14.71728"
                           zFract="0.87396991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29442"
                           xFract="0.48727116"
                           y3="2.06918"
                           yFract="0.4677381"
                           z3="8.38647"
                           zFract="0.49802154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39526"
                           xFract="0.67000106"
                           y3="3.51124"
                           yFract="0.79371555"
                           z3="10.35592"
                           zFract="0.61497522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78331"
                           xFract="0.82512473"
                           y3="4.21159"
                           yFract="0.95202964"
                           z3="4.36412"
                           zFract="0.25915859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.84073"
                           xFract="0.22522104"
                           y3="0.53648"
                           yFract="0.1212714"
                           z3="6.30631"
                           zFract="0.37449346"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53093"
                           xFract="0.25554363"
                           y3="1.34135"
                           yFract="0.30321207"
                           z3="0.06908"
                           zFract="0.00410224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57317"
                           xFract="0.01949148"
                           y3="1.16521"
                           yFract="0.26339541"
                           z3="2.2591"
                           zFract="0.13415423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.6755"
                           xFract="0.17019042"
                           y3="4.40782"
                           yFract="0.99638664"
                           z3="12.51988"
                           zFract="0.74347966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72849"
                           xFract="0.38136659"
                           y3="0.38035"
                           yFract="0.08597844"
                           z3="14.92165"
                           zFract="0.8861062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54499"
                           xFract="0.97879881"
                           y3="4.25197"
                           yFract="0.9611577"
                           z3="8.29808"
                           zFract="0.49277259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03627"
                           xFract="0.14243665"
                           y3="1.1974"
                           yFract="0.27067209"
                           z3="10.38655"
                           zFract="0.61679415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04511"
                           xFract="0.81505044"
                           y3="1.93696"
                           yFract="0.43785017"
                           z3="4.25469"
                           zFract="0.25266021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37107"
                           xFract="0.24186461"
                           y3="2.78263"
                           yFract="0.62901299"
                           z3="6.29055"
                           zFract="0.37355757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84701"
                           xFract="0.23055188"
                           y3="3.50689"
                           yFract="0.79273174"
                           z3="0.12006"
                           zFract="0.00712963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.09493"
                           xFract="0.96977058"
                           y3="3.21957"
                           yFract="0.72778397"
                           z3="2.1508"
                           zFract="0.12772295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50097"
                           xFract="0.16611373"
                           y3="2.33741"
                           yFract="0.52837105"
                           z3="12.6453"
                           zFract="0.7509276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.44907"
                           xFract="0.37641998"
                           y3="2.5526"
                           yFract="0.57701492"
                           z3="14.77394"
                           zFract="0.8773346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80099"
                           xFract="0.97992239"
                           y3="2.08646"
                           yFract="0.47164479"
                           z3="8.3538"
                           zFract="0.49608147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.2612"
                           xFract="0.15546291"
                           y3="3.55993"
                           yFract="0.80472133"
                           z3="10.38647"
                           zFract="0.6167894"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68176"
                           xFract="0.34477062"
                           y3="4.23123"
                           yFract="0.95646872"
                           z3="4.15605"
                           zFract="0.24680258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36023"
                           xFract="0.75016416"
                           y3="0.81707"
                           yFract="0.18469929"
                           z3="6.33916"
                           zFract="0.37644423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1518"
                           xFract="0.76173674"
                           y3="1.28047"
                           yFract="0.28945074"
                           z3="16.82793"
                           zFract="0.9993086"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98554"
                           xFract="0.50275925"
                           y3="1.00916"
                           yFract="0.2281209"
                           z3="2.15422"
                           zFract="0.12792605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3013"
                           xFract="0.66371131"
                           y3="0.15424"
                           yFract="0.03486666"
                           z3="12.51445"
                           zFract="0.74315721"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29794"
                           xFract="0.89168716"
                           y3="0.44505"
                           yFract="0.10060443"
                           z3="14.79426"
                           zFract="0.87854128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09669"
                           xFract="0.47099126"
                           y3="4.33461"
                           yFract="0.97983788"
                           z3="8.30595"
                           zFract="0.49323994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.6465"
                           xFract="0.65829578"
                           y3="1.24047"
                           yFract="0.28040863"
                           z3="10.49677"
                           zFract="0.62333944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53737"
                           xFract="0.33490809"
                           y3="2.03238"
                           yFract="0.45941929"
                           z3="4.26243"
                           zFract="0.25311984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06202"
                           xFract="0.73199529"
                           y3="2.90488"
                           yFract="0.65664812"
                           z3="6.34525"
                           zFract="0.37680587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73236"
                           xFract="0.7341375"
                           y3="3.49482"
                           yFract="0.79000389"
                           z3="0.05229"
                           zFract="0.00310519"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70266"
                           xFract="0.51266721"
                           y3="3.31883"
                           yFract="0.75022115"
                           z3="2.15727"
                           zFract="0.12810717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.05791"
                           xFract="0.66248161"
                           y3="2.29697"
                           yFract="0.51923016"
                           z3="12.63718"
                           zFract="0.7504454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05118"
                           xFract="0.89119473"
                           y3="2.60014"
                           yFract="0.58776191"
                           z3="14.71528"
                           zFract="0.87385114"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29115"
                           xFract="0.48616195"
                           y3="2.06503"
                           yFract="0.46679999"
                           z3="8.37625"
                           zFract="0.49741463"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39399"
                           xFract="0.66900987"
                           y3="3.50467"
                           yFract="0.7922304"
                           z3="10.35846"
                           zFract="0.61512605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.7736"
                           xFract="0.82403989"
                           y3="4.21881"
                           yFract="0.95366172"
                           z3="4.36593"
                           zFract="0.25926608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.83201"
                           xFract="0.22176774"
                           y3="0.52103"
                           yFract="0.11777893"
                           z3="6.30853"
                           zFract="0.3746253"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54469"
                           xFract="0.26021416"
                           y3="1.35884"
                           yFract="0.30716569"
                           z3="0.06304"
                           zFract="0.00374356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57395"
                           xFract="0.01890477"
                           y3="1.16137"
                           yFract="0.26252738"
                           z3="2.25915"
                           zFract="0.1341572"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.68369"
                           xFract="0.16817117"
                           y3="4.40414"
                           yFract="0.99555478"
                           z3="12.50899"
                           zFract="0.74283297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72033"
                           xFract="0.38048347"
                           y3="0.38667"
                           yFract="0.08740707"
                           z3="14.92465"
                           zFract="0.88628435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54458"
                           xFract="0.97778496"
                           y3="4.24371"
                           yFract="0.95929053"
                           z3="8.29878"
                           zFract="0.49281416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03305"
                           xFract="0.14144348"
                           y3="1.19419"
                           yFract="0.26994647"
                           z3="10.39593"
                           zFract="0.61735117"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04079"
                           xFract="0.8142296"
                           y3="1.93718"
                           yFract="0.4378999"
                           z3="4.25736"
                           zFract="0.25281876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37855"
                           xFract="0.24109314"
                           y3="2.78876"
                           yFract="0.63039867"
                           z3="6.28222"
                           zFract="0.37306291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8430"
                           xFract="0.23208625"
                           y3="3.51352"
                           yFract="0.79423045"
                           z3="0.11566"
                           zFract="0.00686835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10758"
                           xFract="0.97261886"
                           y3="3.22286"
                           yFract="0.72852768"
                           z3="2.16086"
                           zFract="0.12832036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50043"
                           xFract="0.16738812"
                           y3="2.34775"
                           yFract="0.5307084"
                           z3="12.64174"
                           zFract="0.75071619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.44963"
                           xFract="0.37550221"
                           y3="2.54351"
                           yFract="0.57496013"
                           z3="14.77802"
                           zFract="0.87757689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79716"
                           xFract="0.97766712"
                           y3="2.07314"
                           yFract="0.46863381"
                           z3="8.35461"
                           zFract="0.49612957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.25078"
                           xFract="0.15764745"
                           y3="3.56121"
                           yFract="0.80501068"
                           z3="10.39323"
                           zFract="0.61719083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68001"
                           xFract="0.34578458"
                           y3="4.23717"
                           yFract="0.95781146"
                           z3="4.14598"
                           zFract="0.24620458"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35109"
                           xFract="0.74813638"
                           y3="0.81496"
                           yFract="0.18422232"
                           z3="6.35152"
                           zFract="0.37717821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16007"
                           xFract="0.76412993"
                           y3="1.28732"
                           yFract="0.29099918"
                           z3="16.82161"
                           zFract="0.99893329"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99288"
                           xFract="0.50356096"
                           y3="1.00354"
                           yFract="0.2268505"
                           z3="2.16433"
                           zFract="0.12852642"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30045"
                           xFract="0.66242257"
                           y3="0.14431"
                           yFract="0.03262198"
                           z3="12.50639"
                           zFract="0.74267857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30195"
                           xFract="0.89300001"
                           y3="0.44972"
                           yFract="0.10166008"
                           z3="14.79843"
                           zFract="0.87878891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09523"
                           xFract="0.47045539"
                           y3="4.32734"
                           yFract="0.9781945"
                           z3="8.29804"
                           zFract="0.49277022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64814"
                           xFract="0.66040489"
                           y3="1.25629"
                           yFract="0.28398474"
                           z3="10.50278"
                           zFract="0.62369634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53339"
                           xFract="0.33478224"
                           y3="2.03816"
                           yFract="0.46072586"
                           z3="4.25908"
                           zFract="0.2529209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06851"
                           xFract="0.73222937"
                           y3="2.89571"
                           yFract="0.65457524"
                           z3="6.34726"
                           zFract="0.37692524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73708"
                           xFract="0.73529321"
                           y3="3.49687"
                           yFract="0.79046729"
                           z3="0.05114"
                           zFract="0.00303689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70157"
                           xFract="0.51260076"
                           y3="3.32013"
                           yFract="0.75051501"
                           z3="2.15416"
                           zFract="0.12792248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.05442"
                           xFract="0.66205156"
                           y3="2.29921"
                           yFract="0.51973651"
                           z3="12.64205"
                           zFract="0.7507346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05324"
                           xFract="0.89149402"
                           y3="2.59922"
                           yFract="0.58755394"
                           z3="14.71403"
                           zFract="0.87377691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28699"
                           xFract="0.48484461"
                           y3="2.06058"
                           yFract="0.46579407"
                           z3="8.36649"
                           zFract="0.49683505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.39184"
                           xFract="0.66776728"
                           y3="3.4974"
                           yFract="0.79058702"
                           z3="10.36159"
                           zFract="0.61531192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76473"
                           xFract="0.8231195"
                           y3="4.22603"
                           yFract="0.9552938"
                           z3="4.36683"
                           zFract="0.25931952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.82389"
                           xFract="0.21854718"
                           y3="0.5066"
                           yFract="0.11451703"
                           z3="6.30964"
                           zFract="0.37469121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55853"
                           xFract="0.26484836"
                           y3="1.37587"
                           yFract="0.31101532"
                           z3="0.05737"
                           zFract="0.00340686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5750"
                           xFract="0.01820303"
                           y3="1.15698"
                           yFract="0.26153502"
                           z3="2.25878"
                           zFract="0.13413523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.69326"
                           xFract="0.16603887"
                           y3="4.40185"
                           yFract="0.99503712"
                           z3="12.49933"
                           zFract="0.74225932"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71265"
                           xFract="0.37971466"
                           y3="0.39317"
                           yFract="0.08887639"
                           z3="14.92652"
                           zFract="0.8863954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54324"
                           xFract="0.97660826"
                           y3="4.23562"
                           yFract="0.95746179"
                           z3="8.30073"
                           zFract="0.49292996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02998"
                           xFract="0.1406153"
                           y3="1.19218"
                           yFract="0.26949211"
                           z3="10.40583"
                           zFract="0.61793907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03698"
                           xFract="0.81361711"
                           y3="1.93836"
                           yFract="0.43816664"
                           z3="4.2598"
                           zFract="0.25296366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.38625"
                           xFract="0.24039727"
                           y3="2.79594"
                           yFract="0.63202171"
                           z3="6.27395"
                           zFract="0.3725718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83834"
                           xFract="0.23375126"
                           y3="3.52018"
                           yFract="0.79573594"
                           z3="0.11091"
                           zFract="0.00658627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12065"
                           xFract="0.97561943"
                           y3="3.22677"
                           yFract="0.72941153"
                           z3="2.17145"
                           zFract="0.12894923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49983"
                           xFract="0.16857028"
                           y3="2.35717"
                           yFract="0.53283779"
                           z3="12.63727"
                           zFract="0.75045074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45104"
                           xFract="0.37488082"
                           y3="2.53557"
                           yFract="0.5731653"
                           z3="14.78241"
                           zFract="0.87783758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79347"
                           xFract="0.9754223"
                           y3="2.05967"
                           yFract="0.46558891"
                           z3="8.35636"
                           zFract="0.49623349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.23941"
                           xFract="0.15987217"
                           y3="3.5612"
                           yFract="0.80500842"
                           z3="10.39961"
                           zFract="0.6175697"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.67908"
                           xFract="0.34652385"
                           y3="4.2421"
                           yFract="0.95892588"
                           z3="4.13676"
                           zFract="0.24565706"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34213"
                           xFract="0.74600483"
                           y3="0.81162"
                           yFract="0.18346731"
                           z3="6.36346"
                           zFract="0.37788726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16785"
                           xFract="0.76643964"
                           y3="1.29428"
                           yFract="0.29257249"
                           z3="16.81584"
                           zFract="0.99859065"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99956"
                           xFract="0.50430241"
                           y3="0.99853"
                           yFract="0.22571799"
                           z3="2.17352"
                           zFract="0.12907216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30032"
                           xFract="0.66120922"
                           y3="0.1338"
                           yFract="0.0302462"
                           z3="12.4992"
                           zFract="0.7422516"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30619"
                           xFract="0.89428102"
                           y3="0.45371"
                           yFract="0.10256202"
                           z3="14.80199"
                           zFract="0.87900032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09335"
                           xFract="0.4699034"
                           y3="4.3192"
                           yFract="0.97635445"
                           z3="8.2910"
                           zFract="0.49235215"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64938"
                           xFract="0.66249221"
                           y3="1.27261"
                           yFract="0.28767387"
                           z3="10.50808"
                           zFract="0.62401108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52988"
                           xFract="0.33467153"
                           y3="2.04326"
                           yFract="0.46187872"
                           z3="4.25538"
                           zFract="0.25270118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07521"
                           xFract="0.73247516"
                           y3="2.88628"
                           yFract="0.65244359"
                           z3="6.34857"
                           zFract="0.37700303"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74248"
                           xFract="0.73659561"
                           y3="3.49904"
                           yFract="0.79095782"
                           z3="0.04915"
                           zFract="0.00291872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69978"
                           xFract="0.51237919"
                           y3="3.32127"
                           yFract="0.75077271"
                           z3="2.15146"
                           zFract="0.12776215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.04988"
                           xFract="0.6614284"
                           y3="2.30156"
                           yFract="0.52026772"
                           z3="12.64635"
                           zFract="0.75098995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05535"
                           xFract="0.8918777"
                           y3="2.59896"
                           yFract="0.58749517"
                           z3="14.71354"
                           zFract="0.87374781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2819"
                           xFract="0.48330677"
                           y3="2.05579"
                           yFract="0.46471129"
                           z3="8.3573"
                           zFract="0.49628931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38886"
                           xFract="0.66628422"
                           y3="3.48944"
                           yFract="0.78878766"
                           z3="10.36523"
                           zFract="0.61552808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75672"
                           xFract="0.82236181"
                           y3="4.2332"
                           yFract="0.95691458"
                           z3="4.36688"
                           zFract="0.25932249"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.81635"
                           xFract="0.21556901"
                           y3="0.49331"
                           yFract="0.11151283"
                           z3="6.30954"
                           zFract="0.37468527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57241"
                           xFract="0.26942823"
                           y3="1.39235"
                           yFract="0.31474062"
                           z3="0.05222"
                           zFract="0.00310103"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57627"
                           xFract="0.0173972"
                           y3="1.15205"
                           yFract="0.26042059"
                           z3="2.25793"
                           zFract="0.13408475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.70419"
                           xFract="0.16380535"
                           y3="4.40102"
                           yFract="0.9948495"
                           z3="12.4910"
                           zFract="0.74176466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70553"
                           xFract="0.37906565"
                           y3="0.39976"
                           yFract="0.09036606"
                           z3="14.9272"
                           zFract="0.88643578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54098"
                           xFract="0.97526728"
                           y3="4.22767"
                           yFract="0.95566469"
                           z3="8.30401"
                           zFract="0.49312474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02707"
                           xFract="0.13994955"
                           y3="1.19133"
                           yFract="0.26929996"
                           z3="10.41615"
                           zFract="0.61855191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0337"
                           xFract="0.81322479"
                           y3="1.94057"
                           yFract="0.43866621"
                           z3="4.26205"
                           zFract="0.25309727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.39413"
                           xFract="0.23976901"
                           y3="2.80403"
                           yFract="0.63385045"
                           z3="6.26579"
                           zFract="0.37208723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83304"
                           xFract="0.23554496"
                           y3="3.52687"
                           yFract="0.79724822"
                           z3="0.10587"
                           zFract="0.00628698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13405"
                           xFract="0.97875016"
                           y3="3.23126"
                           yFract="0.7304265"
                           z3="2.18247"
                           zFract="0.12960364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.4992"
                           xFract="0.16964641"
                           y3="2.3656"
                           yFract="0.53474339"
                           z3="12.63195"
                           zFract="0.75013482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45326"
                           xFract="0.3745638"
                           y3="2.52892"
                           yFract="0.57166206"
                           z3="14.7870"
                           zFract="0.87811016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78995"
                           xFract="0.97320284"
                           y3="2.04613"
                           yFract="0.4625282"
                           z3="8.35908"
                           zFract="0.49639501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.22709"
                           xFract="0.16213932"
                           y3="3.55992"
                           yFract="0.80471908"
                           z3="10.40548"
                           zFract="0.61791828"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.67904"
                           xFract="0.34696796"
                           y3="4.24596"
                           yFract="0.95979843"
                           z3="4.12858"
                           zFract="0.2451713"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33346"
                           xFract="0.74379215"
                           y3="0.80706"
                           yFract="0.18243652"
                           z3="6.37479"
                           zFract="0.37856008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17517"
                           xFract="0.76866833"
                           y3="1.30132"
                           yFract="0.29416388"
                           z3="16.81069"
                           zFract="0.99828482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00558"
                           xFract="0.50500395"
                           y3="0.99431"
                           yFract="0.22476406"
                           z3="2.18158"
                           zFract="0.12955079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30086"
                           xFract="0.66007618"
                           y3="0.12284"
                           yFract="0.02776869"
                           z3="12.49293"
                           zFract="0.74187927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31059"
                           xFract="0.89550746"
                           y3="0.45694"
                           yFract="0.10329217"
                           z3="14.80487"
                           zFract="0.87917135"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09115"
                           xFract="0.46931007"
                           y3="4.31014"
                           yFract="0.97430644"
                           z3="8.28498"
                           zFract="0.49199466"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.65022"
                           xFract="0.66454643"
                           y3="1.28933"
                           yFract="0.29145343"
                           z3="10.51263"
                           zFract="0.62428127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52684"
                           xFract="0.33457372"
                           y3="2.04766"
                           yFract="0.46287333"
                           z3="4.25134"
                           zFract="0.25246127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0820"
                           xFract="0.73271145"
                           y3="2.87661"
                           yFract="0.65025769"
                           z3="6.3491"
                           zFract="0.3770345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74864"
                           xFract="0.73807052"
                           y3="3.50142"
                           yFract="0.79149582"
                           z3="0.04636"
                           zFract="0.00275304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6974"
                           xFract="0.51201838"
                           y3="3.3222"
                           yFract="0.75098294"
                           z3="2.14913"
                           zFract="0.12762378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.04431"
                           xFract="0.66060925"
                           y3="2.30396"
                           yFract="0.52081024"
                           z3="12.65009"
                           zFract="0.75121204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05752"
                           xFract="0.89235224"
                           y3="2.5994"
                           yFract="0.58759463"
                           z3="14.71379"
                           zFract="0.87376266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27583"
                           xFract="0.48153301"
                           y3="2.05061"
                           yFract="0.46354035"
                           z3="8.34876"
                           zFract="0.49578217"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38507"
                           xFract="0.66457365"
                           y3="3.48087"
                           yFract="0.78685042"
                           z3="10.36933"
                           zFract="0.61577156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74961"
                           xFract="0.82177127"
                           y3="4.24029"
                           yFract="0.95851727"
                           z3="4.36616"
                           zFract="0.25927973"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.80937"
                           xFract="0.21284287"
                           y3="0.48128"
                           yFract="0.10879345"
                           z3="6.3082"
                           zFract="0.3746057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58626"
                           xFract="0.27392876"
                           y3="1.40818"
                           yFract="0.31831899"
                           z3="0.04777"
                           zFract="0.00283677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5777"
                           xFract="0.01650127"
                           y3="1.1466"
                           yFract="0.25918862"
                           z3="2.25657"
                           zFract="0.13400399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.71647"
                           xFract="0.16147822"
                           y3="4.4017"
                           yFract="0.99500321"
                           z3="12.4841"
                           zFract="0.74135491"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69906"
                           xFract="0.3785484"
                           y3="0.40639"
                           yFract="0.09186477"
                           z3="14.92662"
                           zFract="0.88640134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53785"
                           xFract="0.97376955"
                           y3="4.21984"
                           yFract="0.95389472"
                           z3="8.30871"
                           zFract="0.49340384"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02435"
                           xFract="0.1394442"
                           y3="1.19157"
                           yFract="0.26935421"
                           z3="10.42684"
                           zFract="0.61918673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03096"
                           xFract="0.81305233"
                           y3="1.94379"
                           yFract="0.43939409"
                           z3="4.26416"
                           zFract="0.25322257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40217"
                           xFract="0.23919873"
                           y3="2.81291"
                           yFract="0.63585777"
                           z3="6.25778"
                           zFract="0.37161156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82711"
                           xFract="0.23747102"
                           y3="3.53364"
                           yFract="0.79877858"
                           z3="0.1006"
                           zFract="0.00597402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1477"
                           xFract="0.981992"
                           y3="3.2363"
                           yFract="0.7315658"
                           z3="2.19384"
                           zFract="0.13027884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49857"
                           xFract="0.17060726"
                           y3="2.37301"
                           yFract="0.53641842"
                           z3="12.62586"
                           zFract="0.74977317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.45627"
                           xFract="0.37456307"
                           y3="2.5237"
                           yFract="0.57048208"
                           z3="14.79168"
                           zFract="0.87838807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78666"
                           xFract="0.97102955"
                           y3="2.0326"
                           yFract="0.45946974"
                           z3="8.36278"
                           zFract="0.49661473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.21386"
                           xFract="0.16444785"
                           y3="3.55743"
                           yFract="0.80415622"
                           z3="10.41071"
                           zFract="0.61822886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.67995"
                           xFract="0.34710063"
                           y3="4.24871"
                           yFract="0.96042007"
                           z3="4.12161"
                           zFract="0.2447574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32516"
                           xFract="0.74151515"
                           y3="0.80129"
                           yFract="0.18113221"
                           z3="6.38531"
                           zFract="0.37918479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18204"
                           xFract="0.77081798"
                           y3="1.30844"
                           yFract="0.29577336"
                           z3="16.80623"
                           zFract="0.99801997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01092"
                           xFract="0.50567974"
                           y3="0.99104"
                           yFract="0.22402488"
                           z3="2.18831"
                           zFract="0.12995045"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30202"
                           xFract="0.65902609"
                           y3="0.11154"
                           yFract="0.02521433"
                           z3="12.48761"
                           zFract="0.74156334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31506"
                           xFract="0.89665718"
                           y3="0.45937"
                           yFract="0.10384147"
                           z3="14.80701"
                           zFract="0.87929843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08871"
                           xFract="0.46865184"
                           y3="4.30009"
                           yFract="0.97203464"
                           z3="8.28016"
                           zFract="0.49170843"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.65066"
                           xFract="0.66655513"
                           y3="1.30634"
                           yFract="0.29529853"
                           z3="10.51643"
                           zFract="0.62450693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52427"
                           xFract="0.33448653"
                           y3="2.05134"
                           yFract="0.4637052"
                           z3="4.24699"
                           zFract="0.25220295"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08876"
                           xFract="0.73291814"
                           y3="2.86673"
                           yFract="0.64802432"
                           z3="6.3488"
                           zFract="0.37701669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75563"
                           xFract="0.73974182"
                           y3="3.5041"
                           yFract="0.79210164"
                           z3="0.04284"
                           zFract="0.00254401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69456"
                           xFract="0.51153474"
                           y3="3.32284"
                           yFract="0.75112761"
                           z3="2.14711"
                           zFract="0.12750383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.03774"
                           xFract="0.65958982"
                           y3="2.30632"
                           yFract="0.52134372"
                           z3="12.65331"
                           zFract="0.75140326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05976"
                           xFract="0.89292299"
                           y3="2.60057"
                           yFract="0.58785911"
                           z3="14.71475"
                           zFract="0.87381967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26877"
                           xFract="0.47951345"
                           y3="2.04497"
                           yFract="0.46226542"
                           z3="8.34094"
                           zFract="0.49531779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.38054"
                           xFract="0.66265265"
                           y3="3.47172"
                           yFract="0.78478206"
                           z3="10.3738"
                           zFract="0.616037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74342"
                           xFract="0.82134727"
                           y3="4.24726"
                           yFract="0.96009283"
                           z3="4.36471"
                           zFract="0.25919363"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.80288"
                           xFract="0.21036751"
                           y3="0.47062"
                           yFract="0.10638375"
                           z3="6.3056"
                           zFract="0.3744513"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60006"
                           xFract="0.278337"
                           y3="1.42328"
                           yFract="0.32173235"
                           z3="0.04415"
                           zFract="0.0026218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57924"
                           xFract="0.0155239"
                           y3="1.14062"
                           yFract="0.25783684"
                           z3="2.25463"
                           zFract="0.13388879"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.73008"
                           xFract="0.15906478"
                           y3="4.40392"
                           yFract="0.99550503"
                           z3="12.47871"
                           zFract="0.74103483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69332"
                           xFract="0.37817294"
                           y3="0.41301"
                           yFract="0.09336122"
                           z3="14.92472"
                           zFract="0.88628851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53386"
                           xFract="0.9721125"
                           y3="4.21209"
                           yFract="0.95214283"
                           z3="8.31486"
                           zFract="0.49376905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02183"
                           xFract="0.13909215"
                           y3="1.19282"
                           yFract="0.26963678"
                           z3="10.4378"
                           zFract="0.61983757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02877"
                           xFract="0.81310396"
                           y3="1.94804"
                           yFract="0.4403548"
                           z3="4.26616"
                           zFract="0.25334134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.41035"
                           xFract="0.23867337"
                           y3="2.82243"
                           yFract="0.63800976"
                           z3="6.24994"
                           zFract="0.37114599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82058"
                           xFract="0.23952472"
                           y3="3.5405"
                           yFract="0.80032928"
                           z3="0.09516"
                           zFract="0.00565097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.16151"
                           xFract="0.9853228"
                           y3="3.24185"
                           yFract="0.73282038"
                           z3="2.20541"
                           zFract="0.13096591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49799"
                           xFract="0.17143512"
                           y3="2.37933"
                           yFract="0.53784706"
                           z3="12.61909"
                           zFract="0.74937114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46002"
                           xFract="0.37488464"
                           y3="2.52005"
                           yFract="0.569657"
                           z3="14.79631"
                           zFract="0.87866302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78364"
                           xFract="0.96891928"
                           y3="2.01916"
                           yFract="0.45643163"
                           z3="8.36744"
                           zFract="0.49689146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.19972"
                           xFract="0.16680343"
                           y3="3.55378"
                           yFract="0.80333114"
                           z3="10.41524"
                           zFract="0.61849787"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68187"
                           xFract="0.34690447"
                           y3="4.2503"
                           yFract="0.96077949"
                           z3="4.11602"
                           zFract="0.24442544"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31732"
                           xFract="0.73919257"
                           y3="0.79432"
                           yFract="0.17955664"
                           z3="6.39482"
                           zFract="0.37974954"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18849"
                           xFract="0.77289218"
                           y3="1.31562"
                           yFract="0.2973964"
                           z3="16.8025"
                           zFract="0.99779847"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01558"
                           xFract="0.50634787"
                           y3="0.98888"
                           yFract="0.22353661"
                           z3="2.19356"
                           zFract="0.13026221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30373"
                           xFract="0.65805879"
                           y3="0.10002"
                           yFract="0.02261023"
                           z3="12.48326"
                           zFract="0.74130502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31954"
                           xFract="0.89771165"
                           y3="0.46094"
                           yFract="0.10419637"
                           z3="14.80837"
                           zFract="0.87937919"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08616"
                           xFract="0.46789646"
                           y3="4.28899"
                           yFract="0.96952549"
                           z3="8.2767"
                           zFract="0.49150296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.65069"
                           xFract="0.66850616"
                           y3="1.32355"
                           yFract="0.29918885"
                           z3="10.51948"
                           zFract="0.62468805"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5222"
                           xFract="0.33441246"
                           y3="2.05427"
                           yFract="0.46436752"
                           z3="4.24235"
                           zFract="0.25192741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09537"
                           xFract="0.7330785"
                           y3="2.8567"
                           yFract="0.64575704"
                           z3="6.34764"
                           zFract="0.3769478"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.76351"
                           xFract="0.74163257"
                           y3="3.50718"
                           yFract="0.79279787"
                           z3="0.03865"
                           zFract="0.00229519"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69135"
                           xFract="0.51094025"
                           y3="3.32314"
                           yFract="0.75119542"
                           z3="2.14537"
                           zFract="0.1274005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.03019"
                           xFract="0.6583661"
                           y3="2.30857"
                           yFract="0.52185233"
                           z3="12.65606"
                           zFract="0.75156657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06209"
                           xFract="0.89359613"
                           y3="2.60249"
                           yFract="0.58829313"
                           z3="14.71638"
                           zFract="0.87391646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26069"
                           xFract="0.47723544"
                           y3="2.03881"
                           yFract="0.46087295"
                           z3="8.3339"
                           zFract="0.49489972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.37531"
                           xFract="0.66053698"
                           y3="3.46206"
                           yFract="0.78259842"
                           z3="10.37859"
                           zFract="0.61632145"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73817"
                           xFract="0.82108808"
                           y3="4.25406"
                           yFract="0.96162997"
                           z3="4.3626"
                           zFract="0.25906833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.79684"
                           xFract="0.20814413"
                           y3="0.46141"
                           yFract="0.10430183"
                           z3="6.30177"
                           zFract="0.37422386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61376"
                           xFract="0.2826341"
                           y3="1.43757"
                           yFract="0.32496261"
                           z3="0.04152"
                           zFract="0.00246562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58083"
                           xFract="0.0144791"
                           y3="1.13413"
                           yFract="0.25636978"
                           z3="2.25206"
                           zFract="0.13373617"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.74498"
                           xFract="0.15657285"
                           y3="4.40768"
                           yFract="0.99635498"
                           z3="12.47488"
                           zFract="0.74080739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68842"
                           xFract="0.37795514"
                           y3="0.41957"
                           yFract="0.0948441"
                           z3="14.92143"
                           zFract="0.88609314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52909"
                           xFract="0.97030841"
                           y3="4.20439"
                           yFract="0.95040225"
                           z3="8.32247"
                           zFract="0.49422097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01954"
                           xFract="0.13888799"
                           y3="1.19498"
                           yFract="0.27012504"
                           z3="10.44896"
                           zFract="0.6205003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02715"
                           xFract="0.81338134"
                           y3="1.9533"
                           yFract="0.44154382"
                           z3="4.26809"
                           zFract="0.25345595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.41863"
                           xFract="0.23818382"
                           y3="2.83244"
                           yFract="0.64027252"
                           z3="6.24232"
                           zFract="0.37069349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81345"
                           xFract="0.24170944"
                           y3="3.54748"
                           yFract="0.80190711"
                           z3="0.08958"
                           zFract="0.00531961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17538"
                           xFract="0.98872073"
                           y3="3.24789"
                           yFract="0.73418572"
                           z3="2.21709"
                           zFract="0.13165951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49753"
                           xFract="0.17211629"
                           y3="2.38456"
                           yFract="0.5390293"
                           z3="12.61172"
                           zFract="0.74893348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46447"
                           xFract="0.37553314"
                           y3="2.51808"
                           yFract="0.56921169"
                           z3="14.80077"
                           zFract="0.87892787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78092"
                           xFract="0.96688357"
                           y3="2.00586"
                           yFract="0.45342517"
                           z3="8.37306"
                           zFract="0.4972252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.18474"
                           xFract="0.16920251"
                           y3="3.54906"
                           yFract="0.80226419"
                           z3="10.41901"
                           zFract="0.61872175"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6848"
                           xFract="0.34638061"
                           y3="4.25074"
                           yFract="0.96087895"
                           z3="4.11196"
                           zFract="0.24418434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31005"
                           xFract="0.73685047"
                           y3="0.78619"
                           yFract="0.17771885"
                           z3="6.40315"
                           zFract="0.3802442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19456"
                           xFract="0.77489877"
                           y3="1.32286"
                           yFract="0.299033"
                           z3="16.79957"
                           zFract="0.99762447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01957"
                           xFract="0.50702725"
                           y3="0.98798"
                           yFract="0.22333317"
                           z3="2.19716"
                           zFract="0.13047599"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3059"
                           xFract="0.65717364"
                           y3="0.08843"
                           yFract="0.01999032"
                           z3="12.47991"
                           zFract="0.74110609"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32397"
                           xFract="0.89865914"
                           y3="0.46165"
                           yFract="0.10435686"
                           z3="14.80889"
                           zFract="0.87941007"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08358"
                           xFract="0.46702376"
                           y3="4.2768"
                           yFract="0.96676994"
                           z3="8.27473"
                           zFract="0.49138598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.65034"
                           xFract="0.67039072"
                           y3="1.34083"
                           yFract="0.30309499"
                           z3="10.52182"
                           zFract="0.62482701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5206"
                           xFract="0.3343445"
                           y3="2.05644"
                           yFract="0.46485805"
                           z3="4.23745"
                           zFract="0.25163643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10172"
                           xFract="0.7331744"
                           y3="2.84655"
                           yFract="0.64346264"
                           z3="6.3456"
                           zFract="0.37682666"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.77234"
                           xFract="0.7437658"
                           y3="3.51076"
                           yFract="0.79360713"
                           z3="0.03388"
                           zFract="0.00201193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6879"
                           xFract="0.51025581"
                           y3="3.32306"
                           yFract="0.75117734"
                           z3="2.14383"
                           zFract="0.12730905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.02172"
                           xFract="0.65693967"
                           y3="2.31062"
                           yFract="0.52231573"
                           z3="12.65838"
                           zFract="0.75170434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06453"
                           xFract="0.8943767"
                           y3="2.60517"
                           yFract="0.58889894"
                           z3="14.71864"
                           zFract="0.87405067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2516"
                           xFract="0.47469528"
                           y3="2.03208"
                           yFract="0.45935164"
                           z3="8.32766"
                           zFract="0.49452917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36944"
                           xFract="0.65824855"
                           y3="3.45198"
                           yFract="0.78031983"
                           z3="10.38365"
                           zFract="0.61662193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73385"
                           xFract="0.82098834"
                           y3="4.26066"
                           yFract="0.9631219"
                           z3="4.35987"
                           zFract="0.25890621"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.79116"
                           xFract="0.20616642"
                           y3="0.45375"
                           yFract="0.10257029"
                           z3="6.29676"
                           zFract="0.37392635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62732"
                           xFract="0.28680208"
                           y3="1.45096"
                           yFract="0.32798942"
                           z3="0.0400"
                           zFract="0.00237536"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58244"
                           xFract="0.01337613"
                           y3="1.12716"
                           yFract="0.25479421"
                           z3="2.24882"
                           zFract="0.13354377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.76111"
                           xFract="0.15401081"
                           y3="4.41295"
                           yFract="0.99754626"
                           z3="12.47266"
                           zFract="0.74067555"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68443"
                           xFract="0.37790305"
                           y3="0.42602"
                           yFract="0.09630212"
                           z3="14.91672"
                           zFract="0.88581344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52358"
                           xFract="0.96836172"
                           y3="4.19671"
                           yFract="0.94866619"
                           z3="8.3315"
                           zFract="0.4947572"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01748"
                           xFract="0.13882153"
                           y3="1.19796"
                           yFract="0.27079867"
                           z3="10.46024"
                           zFract="0.62117015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02609"
                           xFract="0.81387684"
                           y3="1.95952"
                           yFract="0.44294985"
                           z3="4.26997"
                           zFract="0.25356759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42698"
                           xFract="0.23771899"
                           y3="2.84279"
                           yFract="0.64261213"
                           z3="6.23494"
                           zFract="0.37025523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80572"
                           xFract="0.24402631"
                           y3="3.55459"
                           yFract="0.80351433"
                           z3="0.08392"
                           zFract="0.0049835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18923"
                           xFract="0.99216447"
                           y3="3.25437"
                           yFract="0.73565053"
                           z3="2.22873"
                           zFract="0.13235074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49728"
                           xFract="0.17262977"
                           y3="2.38867"
                           yFract="0.53995836"
                           z3="12.60386"
                           zFract="0.74846673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46954"
                           xFract="0.37650984"
                           y3="2.51794"
                           yFract="0.56918004"
                           z3="14.80492"
                           zFract="0.87917432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7785"
                           xFract="0.96492806"
                           y3="1.99275"
                           yFract="0.45046165"
                           z3="8.37958"
                           zFract="0.49761238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.16898"
                           xFract="0.17164804"
                           y3="3.5434"
                           yFract="0.80098475"
                           z3="10.42201"
                           zFract="0.6188999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68874"
                           xFract="0.34552905"
                           y3="4.25003"
                           yFract="0.96071845"
                           z3="4.10954"
                           zFract="0.24404063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30342"
                           xFract="0.73450706"
                           y3="0.77694"
                           yFract="0.17562789"
                           z3="6.41014"
                           zFract="0.3806593"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20029"
                           xFract="0.77684107"
                           y3="1.33012"
                           yFract="0.30067412"
                           z3="16.79745"
                           zFract="0.99749858"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02289"
                           xFract="0.50773031"
                           y3="0.98845"
                           yFract="0.22343941"
                           z3="2.19903"
                           zFract="0.13058704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30843"
                           xFract="0.65636575"
                           y3="0.0769"
                           yFract="0.01738396"
                           z3="12.47755"
                           zFract="0.74096594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32829"
                           xFract="0.89948676"
                           y3="0.46149"
                           yFract="0.1043207"
                           z3="14.80852"
                           zFract="0.8793881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08108"
                           xFract="0.46600654"
                           y3="4.26347"
                           yFract="0.9637567"
                           z3="8.27439"
                           zFract="0.49136579"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64961"
                           xFract="0.67219297"
                           y3="1.35804"
                           yFract="0.30698531"
                           z3="10.52347"
                           zFract="0.62492499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5195"
                           xFract="0.33428627"
                           y3="2.05783"
                           yFract="0.46517226"
                           z3="4.23231"
                           zFract="0.2513312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10771"
                           xFract="0.73319192"
                           y3="2.83633"
                           yFract="0.64115241"
                           z3="6.34271"
                           zFract="0.37665504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.78217"
                           xFract="0.74616148"
                           y3="3.51493"
                           yFract="0.79454976"
                           z3="0.0286"
                           zFract="0.00169838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68431"
                           xFract="0.50949651"
                           y3="3.32256"
                           yFract="0.75106431"
                           z3="2.14244"
                           zFract="0.1272265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.01237"
                           xFract="0.65531159"
                           y3="2.31241"
                           yFract="0.52272036"
                           z3="12.66034"
                           zFract="0.75182073"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06709"
                           xFract="0.89526893"
                           y3="2.60863"
                           yFract="0.58968107"
                           z3="14.72145"
                           zFract="0.87421754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24148"
                           xFract="0.47188227"
                           y3="2.02472"
                           yFract="0.45768791"
                           z3="8.32224"
                           zFract="0.49420731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.36299"
                           xFract="0.65580701"
                           y3="3.44155"
                           yFract="0.77796213"
                           z3="10.38891"
                           zFract="0.61693429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73047"
                           xFract="0.8210455"
                           y3="4.26702"
                           yFract="0.96455957"
                           z3="4.35657"
                           zFract="0.25871024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.78576"
                           xFract="0.20442775"
                           y3="0.44772"
                           yFract="0.10120721"
                           z3="6.29065"
                           zFract="0.37356351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64068"
                           xFract="0.29081901"
                           y3="1.46336"
                           yFract="0.33079244"
                           z3="0.0397"
                           zFract="0.00235754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58404"
                           xFract="0.012222"
                           y3="1.11972"
                           yFract="0.2531124"
                           z3="2.24486"
                           zFract="0.13330861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.77837"
                           xFract="0.15138918"
                           y3="4.41965"
                           yFract="0.99906079"
                           z3="12.47207"
                           zFract="0.74064052"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68144"
                           xFract="0.37802864"
                           y3="0.43231"
                           yFract="0.09772398"
                           z3="14.91054"
                           zFract="0.88544645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5174"
                           xFract="0.96628273"
                           y3="4.18902"
                           yFract="0.94692786"
                           z3="8.3419"
                           zFract="0.4953748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01567"
                           xFract="0.13888199"
                           y3="1.20163"
                           yFract="0.27162827"
                           z3="10.47154"
                           zFract="0.62184119"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02561"
                           xFract="0.81458988"
                           y3="1.96666"
                           yFract="0.44456385"
                           z3="4.27181"
                           zFract="0.25367686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.43535"
                           xFract="0.2372706"
                           y3="2.85332"
                           yFract="0.64499244"
                           z3="6.22783"
                           zFract="0.36983301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79739"
                           xFract="0.24647985"
                           y3="3.56187"
                           yFract="0.80515997"
                           z3="0.07821"
                           zFract="0.00464442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20297"
                           xFract="0.99563189"
                           y3="3.26125"
                           yFract="0.73720575"
                           z3="2.2402"
                           zFract="0.13303188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49733"
                           xFract="0.17295792"
                           y3="2.39166"
                           yFract="0.54063425"
                           z3="12.59564"
                           zFract="0.74797859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47519"
                           xFract="0.3778171"
                           y3="2.51972"
                           yFract="0.56958241"
                           z3="14.80864"
                           zFract="0.87939522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77638"
                           xFract="0.9630584"
                           y3="1.97988"
                           yFract="0.44755239"
                           z3="8.38697"
                           zFract="0.49805123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15253"
                           xFract="0.17413483"
                           y3="3.53691"
                           yFract="0.79951769"
                           z3="10.42425"
                           zFract="0.61903292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69368"
                           xFract="0.34435853"
                           y3="4.24823"
                           yFract="0.96031156"
                           z3="4.10887"
                           zFract="0.24400084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29753"
                           xFract="0.7321842"
                           y3="0.76659"
                           yFract="0.17328828"
                           z3="6.41566"
                           zFract="0.3809871"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20572"
                           xFract="0.77872802"
                           y3="1.33741"
                           yFract="0.30232203"
                           z3="16.79619"
                           zFract="0.99742375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02555"
                           xFract="0.50847144"
                           y3="0.9904"
                           yFract="0.22388021"
                           z3="2.19909"
                           zFract="0.1305906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31123"
                           xFract="0.65563671"
                           y3="0.0656"
                           yFract="0.0148296"
                           z3="12.47619"
                           zFract="0.74088518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33245"
                           xFract="0.90018585"
                           y3="0.46047"
                           yFract="0.10409013"
                           z3="14.80723"
                           zFract="0.87931149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07875"
                           xFract="0.46482381"
                           y3="4.24897"
                           yFract="0.96047898"
                           z3="8.27578"
                           zFract="0.49144833"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64851"
                           xFract="0.67389906"
                           y3="1.37504"
                           yFract="0.31082816"
                           z3="10.52447"
                           zFract="0.62498438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.51889"
                           xFract="0.3342358"
                           y3="2.05844"
                           yFract="0.46531015"
                           z3="4.22695"
                           zFract="0.2510129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11321"
                           xFract="0.73311012"
                           y3="2.82608"
                           yFract="0.6388354"
                           z3="6.3390"
                           zFract="0.37643473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79305"
                           xFract="0.74884071"
                           y3="3.51979"
                           yFract="0.79564837"
                           z3="0.02291"
                           zFract="0.00136049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68067"
                           xFract="0.50867429"
                           y3="3.32159"
                           yFract="0.75084504"
                           z3="2.14113"
                           zFract="0.12714871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.00222"
                           xFract="0.65348846"
                           y3="2.31386"
                           yFract="0.52304813"
                           z3="12.6620"
                           zFract="0.75191931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06982"
                           xFract="0.89628372"
                           y3="2.61288"
                           yFract="0.59064179"
                           z3="14.72475"
                           zFract="0.87441351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23038"
                           xFract="0.46880056"
                           y3="2.01668"
                           yFract="0.45587047"
                           z3="8.31765"
                           zFract="0.49393474"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.35603"
                           xFract="0.65323851"
                           y3="3.43088"
                           yFract="0.77555018"
                           z3="10.39433"
                           zFract="0.61725615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;s3;s9;s5s8;s6s13;s7;s5s8s13;s1s10;s2s9s15;s6;s3s4s9s12;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s25s27;s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72801"
                           xFract="0.82125111"
                           y3="4.2731"
                           yFract="0.96593396"
                           z3="4.35272"
                           zFract="0.25848161"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.78055"
                           xFract="0.20291841"
                           y3="0.44339"
                           yFract="0.10022841"
                           z3="6.28355"
                           zFract="0.37314189"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65381"
                           xFract="0.29466998"
                           y3="1.47469"
                           yFract="0.33335358"
                           z3="0.0407"
                           zFract="0.00241693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58558"
                           xFract="0.01103102"
                           y3="1.11185"
                           yFract="0.25133339"
                           z3="2.24015"
                           zFract="0.13302891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.75742"
                           xFract="0.1487181"
                           y3="0.00391"
                           yFract="0.00088402"
                           z3="12.4731"
                           zFract="0.74070168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67954"
                           xFract="0.3783484"
                           y3="0.43843"
                           yFract="0.0991074"
                           z3="14.90286"
                           zFract="0.88499038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51064"
                           xFract="0.96408454"
                           y3="4.18128"
                           yFract="0.94517823"
                           z3="8.35358"
                           zFract="0.4960684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01411"
                           xFract="0.1390547"
                           y3="1.20586"
                           yFract="0.27258446"
                           z3="10.48276"
                           zFract="0.62250747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0257"
                           xFract="0.81550717"
                           y3="1.97462"
                           yFract="0.4463632"
                           z3="4.2736"
                           zFract="0.25378316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44369"
                           xFract="0.23682581"
                           y3="2.86383"
                           yFract="0.64736822"
                           z3="6.22104"
                           zFract="0.3694298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78846"
                           xFract="0.24907007"
                           y3="3.56932"
                           yFract="0.80684405"
                           z3="0.0725"
                           zFract="0.00430533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21648"
                           xFract="0.99909385"
                           y3="3.26848"
                           yFract="0.73884009"
                           z3="2.25135"
                           zFract="0.13369401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49779"
                           xFract="0.17307923"
                           y3="2.39353"
                           yFract="0.54105697"
                           z3="12.58719"
                           zFract="0.7474768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48134"
                           xFract="0.37944828"
                           y3="2.5235"
                           yFract="0.57043688"
                           z3="14.81182"
                           zFract="0.87958407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77456"
                           xFract="0.96127912"
                           y3="1.96729"
                           yFract="0.44470642"
                           z3="8.39512"
                           zFract="0.49853521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.13552"
                           xFract="0.17665553"
                           y3="3.52975"
                           yFract="0.79789918"
                           z3="10.42579"
                           zFract="0.61912437"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.69955"
                           xFract="0.34289292"
                           y3="4.24543"
                           yFract="0.95967862"
                           z3="4.1100"
                           zFract="0.24406795"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29243"
                           xFract="0.72989844"
                           y3="0.7552"
                           yFract="0.17071357"
                           z3="6.41962"
                           zFract="0.38122226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21091"
                           xFract="0.78056687"
                           y3="1.34469"
                           yFract="0.30396767"
                           z3="16.7958"
                           zFract="0.99740059"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02755"
                           xFract="0.50925969"
                           y3="0.99391"
                           yFract="0.22467364"
                           z3="2.19732"
                           zFract="0.13048549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31416"
                           xFract="0.65497606"
                           y3="0.05468"
                           yFract="0.01236114"
                           z3="12.47586"
                           zFract="0.74086558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33639"
                           xFract="0.90075146"
                           y3="0.45865"
                           yFract="0.10367872"
                           z3="14.80499"
                           zFract="0.87917847"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07667"
                           xFract="0.46346216"
                           y3="4.23332"
                           yFract="0.9569413"
                           z3="8.27896"
                           zFract="0.49163717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64707"
                           xFract="0.67549563"
                           y3="1.39166"
                           yFract="0.31458511"
                           z3="10.52489"
                           zFract="0.62500932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.51877"
                           xFract="0.3341897"
                           y3="2.05824"
                           yFract="0.46526494"
                           z3="4.22141"
                           zFract="0.25068391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11813"
                           xFract="0.7329159"
                           y3="2.81584"
                           yFract="0.63652065"
                           z3="6.33456"
                           zFract="0.37617106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.80501"
                           xFract="0.75181725"
                           y3="3.52541"
                           yFract="0.79691877"
                           z3="0.01691"
                           zFract="0.00100418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6771"
                           xFract="0.50781152"
                           y3="3.32014"
                           yFract="0.75051727"
                           z3="2.13984"
                           zFract="0.12707211"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.99136"
                           xFract="0.65147887"
                           y3="2.31489"
                           yFract="0.52328096"
                           z3="12.66342"
                           zFract="0.75200363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07273"
                           xFract="0.89742191"
                           y3="2.61791"
                           yFract="0.59177882"
                           z3="14.72846"
                           zFract="0.87463382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21833"
                           xFract="0.46545262"
                           y3="2.00793"
                           yFract="0.45389253"
                           z3="8.31387"
                           zFract="0.49371026"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34864"
                           xFract="0.65057001"
                           y3="3.42007"
                           yFract="0.77310658"
                           z3="10.39986"
                           zFract="0.61758455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s9;s8;s6s13;s7;s8s13;s1s10;s2s9s15;s6;s3s4s9s12;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11s12;s1s4s11s12s17s25s27;s5s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72645"
                           xFract="0.82159561"
                           y3="4.27885"
                           yFract="0.96723374"
                           z3="4.34835"
                           zFract="0.25822211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.77543"
                           xFract="0.20162901"
                           y3="0.44085"
                           yFract="0.09965424"
                           z3="6.27561"
                           zFract="0.37267038"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66667"
                           xFract="0.29834037"
                           y3="1.48489"
                           yFract="0.3356593"
                           z3="0.04304"
                           zFract="0.00255588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58706"
                           xFract="0.0098077"
                           y3="1.10359"
                           yFract="0.24946621"
                           z3="2.23464"
                           zFract="0.1327017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.73822"
                           xFract="0.14600942"
                           y3="0.0132"
                           yFract="0.00298402"
                           z3="12.47574"
                           zFract="0.74085846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67881"
                           xFract="0.3788746"
                           y3="0.44435"
                           yFract="0.10044562"
                           z3="14.89368"
                           zFract="0.88444523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50336"
                           xFract="0.96177778"
                           y3="4.17348"
                           yFract="0.94341504"
                           z3="8.36643"
                           zFract="0.49683148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01283"
                           xFract="0.13933082"
                           y3="1.21052"
                           yFract="0.27363786"
                           z3="10.49379"
                           zFract="0.62316248"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02637"
                           xFract="0.81661939"
                           y3="1.9833"
                           yFract="0.44832532"
                           z3="4.27532"
                           zFract="0.2538853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45195"
                           xFract="0.23637521"
                           y3="2.87415"
                           yFract="0.64970105"
                           z3="6.21461"
                           zFract="0.36904796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7789"
                           xFract="0.25180735"
                           y3="3.57698"
                           yFract="0.80857559"
                           z3="0.0668"
                           zFract="0.00396685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.8785"
                           xFract="0.00252722"
                           y3="3.27601"
                           yFract="0.74054113"
                           z3="2.26199"
                           zFract="0.13432585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.49879"
                           xFract="0.17297049"
                           y3="2.3943"
                           yFract="0.54123102"
                           z3="12.57865"
                           zFract="0.74696966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48791"
                           xFract="0.38139566"
                           y3="2.52935"
                           yFract="0.57175927"
                           z3="14.81436"
                           zFract="0.8797349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7730"
                           xFract="0.95958465"
                           y3="1.9550"
                           yFract="0.44192827"
                           z3="8.40395"
                           zFract="0.49905957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.11808"
                           xFract="0.17920616"
                           y3="3.52211"
                           yFract="0.79617216"
                           z3="10.42669"
                           zFract="0.61917782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.70627"
                           xFract="0.34115919"
                           y3="4.24173"
                           yFract="0.95884224"
                           z3="4.11295"
                           zFract="0.24424313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28821"
                           xFract="0.7276708"
                           y3="0.7428"
                           yFract="0.16791055"
                           z3="6.42194"
                           zFract="0.38136003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21591"
                           xFract="0.78236286"
                           y3="1.35192"
                           yFract="0.30560201"
                           z3="16.79629"
                           zFract="0.99742969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02892"
                           xFract="0.51010432"
                           y3="0.99901"
                           yFract="0.2258265"
                           z3="2.19376"
                           zFract="0.13027409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31709"
                           xFract="0.65437758"
                           y3="0.04431"
                           yFract="0.010017"
                           z3="12.47654"
                           zFract="0.74090596"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34007"
                           xFract="0.90118253"
                           y3="0.45609"
                           yFract="0.10310003"
                           z3="14.80176"
                           zFract="0.87898666"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07492"
                           xFract="0.46190819"
                           y3="4.21654"
                           yFract="0.95314818"
                           z3="8.28398"
                           zFract="0.49193528"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64531"
                           xFract="0.67696627"
                           y3="1.40772"
                           yFract="0.31821547"
                           z3="10.52477"
                           zFract="0.62500219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.51915"
                           xFract="0.33415219"
                           y3="2.05725"
                           yFract="0.46504115"
                           z3="4.21572"
                           zFract="0.25034602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12233"
                           xFract="0.73258978"
                           y3="2.80568"
                           yFract="0.63422399"
                           z3="6.3295"
                           zFract="0.37587058"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81806"
                           xFract="0.75510213"
                           y3="3.53187"
                           yFract="0.79837905"
                           z3="0.01069"
                           zFract="0.00063481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67368"
                           xFract="0.50692274"
                           y3="3.3182"
                           yFract="0.75007873"
                           z3="2.13851"
                           zFract="0.12699313"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.97989"
                           xFract="0.64929335"
                           y3="2.31542"
                           yFract="0.52340076"
                           z3="12.6647"
                           zFract="0.75207964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07585"
                           xFract="0.89868598"
                           y3="2.62369"
                           yFract="0.59308539"
                           z3="14.73249"
                           zFract="0.87487314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20541"
                           xFract="0.46184621"
                           y3="1.9984"
                           yFract="0.45173827"
                           z3="8.3109"
                           zFract="0.49353389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.34088"
                           xFract="0.64782794"
                           y3="3.40925"
                           yFract="0.77066072"
                           z3="10.40544"
                           zFract="0.61791591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11;s1s4s11s12s17s20s25s27;s5s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72575"
                           xFract="0.82206891"
                           y3="4.28425"
                           yFract="0.96845441"
                           z3="4.34348"
                           zFract="0.25793291"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.77028"
                           xFract="0.20054171"
                           y3="0.44015"
                           yFract="0.09949601"
                           z3="6.26698"
                           zFract="0.37215789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67919"
                           xFract="0.30180857"
                           y3="1.49389"
                           yFract="0.33769375"
                           z3="0.04674"
                           zFract="0.0027756"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58844"
                           xFract="0.0085644"
                           y3="1.09498"
                           yFract="0.24751993"
                           z3="2.22833"
                           zFract="0.13232699"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.71828"
                           xFract="0.14327794"
                           y3="0.02357"
                           yFract="0.00532815"
                           z3="12.47997"
                           zFract="0.74110965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6793"
                           xFract="0.37961703"
                           y3="0.45007"
                           yFract="0.10173862"
                           z3="14.88299"
                           zFract="0.88381042"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49568"
                           xFract="0.95938028"
                           y3="4.16557"
                           yFract="0.94162699"
                           z3="8.38029"
                           zFract="0.49765455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01183"
                           xFract="0.13969113"
                           y3="1.21544"
                           yFract="0.27475002"
                           z3="10.5045"
                           zFract="0.62379848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02762"
                           xFract="0.81791184"
                           y3="1.99257"
                           yFract="0.4504208"
                           z3="4.27694"
                           zFract="0.2539815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46006"
                           xFract="0.23591216"
                           y3="2.8841"
                           yFract="0.65195025"
                           z3="6.2086"
                           zFract="0.36869106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76873"
                           xFract="0.25468666"
                           y3="3.58484"
                           yFract="0.81035234"
                           z3="0.06116"
                           zFract="0.00363192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86575"
                           xFract="0.00589916"
                           y3="3.28376"
                           yFract="0.74229301"
                           z3="2.27195"
                           zFract="0.13491732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50046"
                           xFract="0.17261079"
                           y3="2.39401"
                           yFract="0.54116547"
                           z3="12.5702"
                           zFract="0.74646786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49482"
                           xFract="0.38364581"
                           y3="2.53729"
                           yFract="0.57355411"
                           z3="14.81619"
                           zFract="0.87984357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77167"
                           xFract="0.9579725"
                           y3="1.94304"
                           yFract="0.43922472"
                           z3="8.41332"
                           zFract="0.499616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.10043"
                           xFract="0.1817606"
                           y3="3.51414"
                           yFract="0.79437055"
                           z3="10.42708"
                           zFract="0.61920098"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71373"
                           xFract="0.33919695"
                           y3="4.23729"
                           yFract="0.95783857"
                           z3="4.11767"
                           zFract="0.24452342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2849"
                           xFract="0.72551507"
                           y3="0.72946"
                           yFract="0.16489504"
                           z3="6.42263"
                           zFract="0.381401"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22076"
                           xFract="0.78412384"
                           y3="1.3591"
                           yFract="0.30722505"
                           z3="16.79765"
                           zFract="0.99751045"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02966"
                           xFract="0.51100419"
                           y3="1.00569"
                           yFract="0.22733651"
                           z3="2.1885"
                           zFract="0.12996173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.31985"
                           xFract="0.6538272"
                           y3="0.03466"
                           yFract="0.00783562"
                           z3="12.47823"
                           zFract="0.74100632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34346"
                           xFract="0.90148223"
                           y3="0.45287"
                           yFract="0.10237215"
                           z3="14.79755"
                           zFract="0.87873666"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07355"
                           xFract="0.46016002"
                           y3="4.1987"
                           yFract="0.94911545"
                           z3="8.2908"
                           zFract="0.49234028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64328"
                           xFract="0.67829702"
                           y3="1.42301"
                           yFract="0.32167177"
                           z3="10.52419"
                           zFract="0.62496775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52002"
                           xFract="0.3341202"
                           y3="2.05546"
                           yFract="0.46463652"
                           z3="4.20991"
                           zFract="0.250001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12573"
                           xFract="0.73212287"
                           y3="2.79566"
                           yFract="0.63195897"
                           z3="6.32392"
                           zFract="0.37553922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8322"
                           xFract="0.75869985"
                           y3="3.53921"
                           yFract="0.80003826"
                           z3="0.00436"
                           zFract="0.00025891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6705"
                           xFract="0.50602555"
                           y3="3.31577"
                           yFract="0.74952943"
                           z3="2.13708"
                           zFract="0.12690821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.96793"
                           xFract="0.64694635"
                           y3="2.31537"
                           yFract="0.52338945"
                           z3="12.6659"
                           zFract="0.7521509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0792"
                           xFract="0.90007985"
                           y3="2.63022"
                           yFract="0.59456149"
                           z3="14.73675"
                           zFract="0.87512611"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19169"
                           xFract="0.45799503"
                           y3="1.98809"
                           yFract="0.44940769"
                           z3="8.30869"
                           zFract="0.49340266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33288"
                           xFract="0.64505472"
                           y3="3.39857"
                           yFract="0.7682465"
                           z3="10.41104"
                           zFract="0.61824846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s3s11;s1s4s11s12s17s20s25s27;s5s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72588"
                           xFract="0.82265609"
                           y3="4.28922"
                           yFract="0.96957788"
                           z3="4.33813"
                           zFract="0.2576152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.76503"
                           xFract="0.19964731"
                           y3="0.44133"
                           yFract="0.09976275"
                           z3="6.25785"
                           zFract="0.37161572"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69131"
                           xFract="0.30505944"
                           y3="1.50166"
                           yFract="0.33945016"
                           z3="0.05175"
                           zFract="0.00307312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58972"
                           xFract="0.00730789"
                           y3="1.08608"
                           yFract="0.24550808"
                           z3="2.2212"
                           zFract="0.13190358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.69779"
                           xFract="0.14054164"
                           y3="0.03485"
                           yFract="0.00787799"
                           z3="12.48572"
                           zFract="0.74145111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68106"
                           xFract="0.38058434"
                           y3="0.45558"
                           yFract="0.10298416"
                           z3="14.87083"
                           zFract="0.88308831"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48768"
                           xFract="0.95690657"
                           y3="4.15754"
                           yFract="0.93981181"
                           z3="8.3950"
                           zFract="0.49852808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01114"
                           xFract="0.14012231"
                           y3="1.22045"
                           yFract="0.27588253"
                           z3="10.51474"
                           zFract="0.62440657"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02945"
                           xFract="0.81936983"
                           y3="2.0023"
                           yFract="0.45262027"
                           z3="4.27841"
                           zFract="0.2540688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46795"
                           xFract="0.23542549"
                           y3="2.89346"
                           yFract="0.65406607"
                           z3="6.20307"
                           zFract="0.36836267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75794"
                           xFract="0.2577122"
                           y3="3.59292"
                           yFract="0.81217883"
                           z3="0.0556"
                           zFract="0.00330175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.85355"
                           xFract="0.00918039"
                           y3="3.29166"
                           yFract="0.74407881"
                           z3="2.28105"
                           zFract="0.13545771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50293"
                           xFract="0.17197919"
                           y3="2.3927"
                           yFract="0.54086934"
                           z3="12.56201"
                           zFract="0.74598151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5020"
                           xFract="0.38618278"
                           y3="2.5473"
                           yFract="0.57581687"
                           z3="14.81725"
                           zFract="0.87990652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77052"
                           xFract="0.95643515"
                           y3="1.93143"
                           yFract="0.43660028"
                           z3="8.42311"
                           zFract="0.50019737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.0828"
                           xFract="0.18429869"
                           y3="3.50606"
                           yFract="0.79254407"
                           z3="10.42705"
                           zFract="0.6191992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72178"
                           xFract="0.33705705"
                           y3="4.2323"
                           yFract="0.95671058"
                           z3="4.1241"
                           zFract="0.24490526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28254"
                           xFract="0.72344697"
                           y3="0.71525"
                           yFract="0.16168287"
                           z3="6.42172"
                           zFract="0.38134696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22553"
                           xFract="0.78585899"
                           y3="1.36619"
                           yFract="0.30882774"
                           z3="16.79984"
                           zFract="0.9976405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02979"
                           xFract="0.51196097"
                           y3="1.01393"
                           yFract="0.22919916"
                           z3="2.18166"
                           zFract="0.12955554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3223"
                           xFract="0.65331559"
                           y3="0.02589"
                           yFract="0.00585316"
                           z3="12.48093"
                           zFract="0.74116666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34652"
                           xFract="0.9016563"
                           y3="0.44911"
                           yFract="0.1015222"
                           z3="14.79234"
                           zFract="0.87842727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0726"
                           xFract="0.45822451"
                           y3="4.17993"
                           yFract="0.9448725"
                           z3="8.29936"
                           zFract="0.4928486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.64099"
                           xFract="0.67946837"
                           y3="1.43734"
                           yFract="0.32491106"
                           z3="10.52322"
                           zFract="0.62491015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52139"
                           xFract="0.33409792"
                           y3="2.05289"
                           yFract="0.46405557"
                           z3="4.20404"
                           zFract="0.24965241"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1282"
                           xFract="0.73149763"
                           y3="2.78585"
                           yFract="0.62974142"
                           z3="6.3180"
                           zFract="0.37518766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84739"
                           xFract="0.7626071"
                           y3="3.54747"
                           yFract="0.80190544"
                           z3="16.83761"
                           zFract="0.99988343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66764"
                           xFract="0.50513902"
                           y3="3.31288"
                           yFract="0.74887615"
                           z3="2.1355"
                           zFract="0.12681438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.95561"
                           xFract="0.64445541"
                           y3="2.31467"
                           yFract="0.52323122"
                           z3="12.6671"
                           zFract="0.75222217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08281"
                           xFract="0.9016026"
                           y3="2.63744"
                           yFract="0.59619357"
                           z3="14.74115"
                           zFract="0.8753874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1773"
                           xFract="0.45392114"
                           y3="1.97697"
                           yFract="0.44689401"
                           z3="8.30722"
                           zFract="0.49331536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32472"
                           xFract="0.64228182"
                           y3="3.38817"
                           yFract="0.76589558"
                           z3="10.41661"
                           zFract="0.61857923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s21s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72678"
                           xFract="0.82334089"
                           y3="4.29372"
                           yFract="0.9705951"
                           z3="4.33232"
                           zFract="0.25727018"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75957"
                           xFract="0.19892768"
                           y3="0.44442"
                           yFract="0.10046124"
                           z3="6.24842"
                           zFract="0.37105573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70299"
                           xFract="0.3080829"
                           y3="1.50818"
                           yFract="0.340924"
                           z3="0.0580"
                           zFract="0.00344427"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59087"
                           xFract="0.00605198"
                           y3="1.07696"
                           yFract="0.24344651"
                           z3="2.21325"
                           zFract="0.13143148"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.67697"
                           xFract="0.13781986"
                           y3="0.04683"
                           yFract="0.01058606"
                           z3="12.49294"
                           zFract="0.74187986"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68413"
                           xFract="0.3817855"
                           y3="0.46089"
                           yFract="0.10418448"
                           z3="14.85725"
                           zFract="0.88228188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47948"
                           xFract="0.95437562"
                           y3="4.14935"
                           yFract="0.93796046"
                           z3="8.41038"
                           zFract="0.49944141"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01076"
                           xFract="0.14060287"
                           y3="1.22536"
                           yFract="0.27699244"
                           z3="10.52437"
                           zFract="0.62497844"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03184"
                           xFract="0.82096796"
                           y3="2.0123"
                           yFract="0.45488076"
                           z3="4.27968"
                           zFract="0.25414421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.47555"
                           xFract="0.23490856"
                           y3="2.90205"
                           yFract="0.65600784"
                           z3="6.19808"
                           zFract="0.36806634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74652"
                           xFract="0.26088368"
                           y3="3.6012"
                           yFract="0.81405052"
                           z3="0.05015"
                           zFract="0.0029781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84202"
                           xFract="0.01233837"
                           y3="3.29963"
                           yFract="0.74588043"
                           z3="2.28907"
                           zFract="0.13593397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.50634"
                           xFract="0.17105732"
                           y3="2.39045"
                           yFract="0.54036073"
                           z3="12.55427"
                           zFract="0.74552188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50935"
                           xFract="0.38898022"
                           y3="2.55932"
                           yFract="0.57853399"
                           z3="14.81754"
                           zFract="0.87992374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76947"
                           xFract="0.95495694"
                           y3="1.92017"
                           yFract="0.43405496"
                           z3="8.43313"
                           zFract="0.50079239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.06544"
                           xFract="0.18679296"
                           y3="3.49806"
                           yFract="0.79073567"
                           z3="10.42674"
                           zFract="0.61918079"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.73027"
                           xFract="0.33479145"
                           y3="4.22696"
                           yFract="0.95550348"
                           z3="4.1321"
                           zFract="0.24538033"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28114"
                           xFract="0.72147866"
                           y3="0.70026"
                           yFract="0.15829439"
                           z3="6.41929"
                           zFract="0.38120266"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23027"
                           xFract="0.7875747"
                           y3="1.37316"
                           yFract="0.31040331"
                           z3="16.80283"
                           zFract="0.99781806"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02936"
                           xFract="0.51297313"
                           y3="1.02363"
                           yFract="0.23139185"
                           z3="2.17343"
                           zFract="0.12906681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.32424"
                           xFract="0.65282169"
                           y3="0.01816"
                           yFract="0.0041058"
                           z3="12.4846"
                           zFract="0.7413846"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34923"
                           xFract="0.90171777"
                           y3="0.44496"
                           yFract="0.1005841"
                           z3="14.78615"
                           zFract="0.87805968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07209"
                           xFract="0.45611358"
                           y3="4.16037"
                           yFract="0.94045096"
                           z3="8.30954"
                           zFract="0.49345313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63851"
                           xFract="0.68047028"
                           y3="1.4505"
                           yFract="0.32788588"
                           z3="10.52195"
                           zFract="0.62483473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52324"
                           xFract="0.33408371"
                           y3="2.04956"
                           yFract="0.46330283"
                           z3="4.19813"
                           zFract="0.24930145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12965"
                           xFract="0.73070436"
                           y3="2.77632"
                           yFract="0.62758716"
                           z3="6.31191"
                           zFract="0.37482601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.86357"
                           xFract="0.76681327"
                           y3="3.55666"
                           yFract="0.80398284"
                           z3="16.83142"
                           zFract="0.99951585"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66516"
                           xFract="0.50427828"
                           y3="3.30956"
                           yFract="0.74812566"
                           z3="2.13373"
                           zFract="0.12670927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.94309"
                           xFract="0.64184394"
                           y3="2.31325"
                           yFract="0.52291022"
                           z3="12.66838"
                           zFract="0.75229818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0867"
                           xFract="0.90325251"
                           y3="2.6453"
                           yFract="0.59797033"
                           z3="14.74559"
                           zFract="0.87565107"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16239"
                           xFract="0.44965277"
                           y3="1.96503"
                           yFract="0.44419498"
                           z3="8.30643"
                           zFract="0.49326845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31653"
                           xFract="0.63955503"
                           y3="3.37823"
                           yFract="0.76364865"
                           z3="10.42212"
                           zFract="0.61890643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s21s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72837"
                           xFract="0.82410087"
                           y3="4.29769"
                           yFract="0.97149252"
                           z3="4.32606"
                           zFract="0.25689844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75384"
                           xFract="0.19836995"
                           y3="0.44941"
                           yFract="0.10158923"
                           z3="6.23889"
                           zFract="0.3704898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71414"
                           xFract="0.31086245"
                           y3="1.51346"
                           yFract="0.34211755"
                           z3="0.06535"
                           zFract="0.00388074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59189"
                           xFract="0.00480681"
                           y3="1.06771"
                           yFract="0.24135555"
                           z3="2.20451"
                           zFract="0.13091247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.65607"
                           xFract="0.13513667"
                           y3="0.05929"
                           yFract="0.01340264"
                           z3="12.50154"
                           zFract="0.74239056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68853"
                           xFract="0.38322782"
                           y3="0.46603"
                           yFract="0.10534638"
                           z3="14.84233"
                           zFract="0.88139587"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47118"
                           xFract="0.95180475"
                           y3="4.14098"
                           yFract="0.93606842"
                           z3="8.42623"
                           zFract="0.50038264"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01071"
                           xFract="0.14111639"
                           y3="1.22999"
                           yFract="0.27803905"
                           z3="10.53322"
                           zFract="0.62550399"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0348"
                           xFract="0.82268784"
                           y3="2.02239"
                           yFract="0.45716161"
                           z3="4.28067"
                           zFract="0.254203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.48279"
                           xFract="0.23435135"
                           y3="2.90966"
                           yFract="0.65772807"
                           z3="6.19373"
                           zFract="0.36780802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7345"
                           xFract="0.26419523"
                           y3="3.60968"
                           yFract="0.81596743"
                           z3="0.04483"
                           zFract="0.00266218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83126"
                           xFract="0.01534335"
                           y3="3.30758"
                           yFract="0.74767753"
                           z3="2.29584"
                           zFract="0.136336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.51081"
                           xFract="0.16983075"
                           y3="2.38734"
                           yFract="0.53965772"
                           z3="12.54717"
                           zFract="0.74510025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51678"
                           xFract="0.39201032"
                           y3="2.57326"
                           yFract="0.58168513"
                           z3="14.81707"
                           zFract="0.87989583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76847"
                           xFract="0.95353033"
                           y3="1.90928"
                           yFract="0.43159327"
                           z3="8.44319"
                           zFract="0.50138979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.04867"
                           xFract="0.18920565"
                           y3="3.49036"
                           yFract="0.78899509"
                           z3="10.4263"
                           zFract="0.61915466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.7390"
                           xFract="0.33246305"
                           y3="4.22148"
                           yFract="0.95426472"
                           z3="4.14151"
                           zFract="0.24593914"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28069"
                           xFract="0.71961946"
                           y3="0.68459"
                           yFract="0.15475218"
                           z3="6.41546"
                           zFract="0.38097522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23503"
                           xFract="0.78927624"
                           y3="1.37997"
                           yFract="0.31194271"
                           z3="16.80655"
                           zFract="0.99803897"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02841"
                           xFract="0.51403721"
                           y3="1.03469"
                           yFract="0.23389196"
                           z3="2.16403"
                           zFract="0.1285086"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3255"
                           xFract="0.65232917"
                           y3="0.01162"
                           yFract="0.00262743"
                           z3="12.48924"
                           zFract="0.74166014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35158"
                           xFract="0.90168163"
                           y3="0.44057"
                           yFract="0.09959174"
                           z3="14.77901"
                           zFract="0.87763568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07205"
                           xFract="0.45384622"
                           y3="4.14024"
                           yFract="0.93590058"
                           z3="8.32115"
                           zFract="0.49414258"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63586"
                           xFract="0.68128068"
                           y3="1.46226"
                           yFract="0.33054422"
                           z3="10.52047"
                           zFract="0.62474684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52556"
                           xFract="0.33408013"
                           y3="2.04551"
                           yFract="0.46238733"
                           z3="4.19224"
                           zFract="0.24895168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1300"
                           xFract="0.72973531"
                           y3="2.76714"
                           yFract="0.62551203"
                           z3="6.30581"
                           zFract="0.37446377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88064"
                           xFract="0.7712954"
                           y3="3.56675"
                           yFract="0.80626369"
                           z3="16.82548"
                           zFract="0.99916311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66313"
                           xFract="0.50346495"
                           y3="3.30588"
                           yFract="0.7472938"
                           z3="2.13172"
                           zFract="0.12658991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.93052"
                           xFract="0.63913565"
                           y3="2.31106"
                           yFract="0.52241517"
                           z3="12.6698"
                           zFract="0.7523825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0909"
                           xFract="0.90502639"
                           y3="2.65372"
                           yFract="0.59987367"
                           z3="14.74997"
                           zFract="0.87591117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14712"
                           xFract="0.44522463"
                           y3="1.9523"
                           yFract="0.44131736"
                           z3="8.30627"
                           zFract="0.49325895"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30845"
                           xFract="0.63691986"
                           y3="3.36891"
                           yFract="0.76154186"
                           z3="10.42755"
                           zFract="0.61922889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;s5;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73059"
                           xFract="0.82492088"
                           y3="4.3011"
                           yFract="0.97226335"
                           z3="4.31936"
                           zFract="0.25650057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.74777"
                           xFract="0.19795814"
                           y3="0.45628"
                           yFract="0.10314219"
                           z3="6.22949"
                           zFract="0.36993159"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72471"
                           xFract="0.31339169"
                           y3="1.51753"
                           yFract="0.34303758"
                           z3="0.07361"
                           zFract="0.00437125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59278"
                           xFract="0.00358032"
                           y3="1.0584"
                           yFract="0.23925102"
                           z3="2.19501"
                           zFract="0.13034832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.63535"
                           xFract="0.13251584"
                           y3="0.07199"
                           yFract="0.01627347"
                           z3="12.51142"
                           zFract="0.74297728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69424"
                           xFract="0.38491302"
                           y3="0.47105"
                           yFract="0.10648115"
                           z3="14.82618"
                           zFract="0.88043682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46291"
                           xFract="0.94921941"
                           y3="4.13243"
                           yFract="0.93413569"
                           z3="8.44234"
                           zFract="0.50133932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01101"
                           xFract="0.14164418"
                           y3="1.23414"
                           yFract="0.27897715"
                           z3="10.54115"
                           zFract="0.6259749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0383"
                           xFract="0.82449988"
                           y3="2.03236"
                           yFract="0.45941533"
                           z3="4.28133"
                           zFract="0.2542422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.48961"
                           xFract="0.23374524"
                           y3="2.91611"
                           yFract="0.65918609"
                           z3="6.19009"
                           zFract="0.36759186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7219"
                           xFract="0.26763953"
                           y3="3.61833"
                           yFract="0.81792276"
                           z3="0.03965"
                           zFract="0.00235457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.82139"
                           xFract="0.01816392"
                           y3="3.31544"
                           yFract="0.74945428"
                           z3="2.30116"
                           zFract="0.13665192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.51647"
                           xFract="0.16828531"
                           y3="2.38347"
                           yFract="0.5387829"
                           z3="12.54093"
                           zFract="0.7447297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52421"
                           xFract="0.39523708"
                           y3="2.58894"
                           yFract="0.58522959"
                           z3="14.81587"
                           zFract="0.87982457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76741"
                           xFract="0.95213493"
                           y3="1.89877"
                           yFract="0.42921749"
                           z3="8.4531"
                           zFract="0.50197829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.03282"
                           xFract="0.19149474"
                           y3="3.48316"
                           yFract="0.78736754"
                           z3="10.42588"
                           zFract="0.61912972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.74776"
                           xFract="0.33013781"
                           y3="4.21608"
                           yFract="0.95304405"
                           z3="4.15213"
                           zFract="0.24656979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28115"
                           xFract="0.71787511"
                           y3="0.66836"
                           yFract="0.1510834"
                           z3="6.41039"
                           zFract="0.38067414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23985"
                           xFract="0.79096918"
                           y3="1.3866"
                           yFract="0.31344142"
                           z3="16.81091"
                           zFract="0.99829788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02698"
                           xFract="0.51514296"
                           y3="1.04695"
                           yFract="0.23666333"
                           z3="2.15371"
                           zFract="0.12789576"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.32589"
                           xFract="0.65181327"
                           y3="0.00638"
                           yFract="0.00144293"
                           z3="12.49479"
                           zFract="0.74198972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35356"
                           xFract="0.90156516"
                           y3="0.43611"
                           yFract="0.09858356"
                           z3="14.77098"
                           zFract="0.87715883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07244"
                           xFract="0.45145398"
                           y3="4.11975"
                           yFract="0.93126882"
                           z3="8.33395"
                           zFract="0.49490269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63312"
                           xFract="0.68189375"
                           y3="1.47243"
                           yFract="0.33284315"
                           z3="10.51886"
                           zFract="0.62465123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52831"
                           xFract="0.33408388"
                           y3="2.04078"
                           yFract="0.46131811"
                           z3="4.1864"
                           zFract="0.24860488"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12919"
                           xFract="0.72858777"
                           y3="2.75839"
                           yFract="0.62353409"
                           z3="6.2999"
                           zFract="0.37411281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89852"
                           xFract="0.77603443"
                           y3="3.57771"
                           yFract="0.8087412"
                           z3="16.81992"
                           zFract="0.99883293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6616"
                           xFract="0.50271333"
                           y3="3.30188"
                           yFract="0.7463896"
                           z3="2.12946"
                           zFract="0.1264557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.9181"
                           xFract="0.63636518"
                           y3="2.30806"
                           yFract="0.52173702"
                           z3="12.67142"
                           zFract="0.7524787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0954"
                           xFract="0.90691325"
                           y3="2.66262"
                           yFract="0.60188551"
                           z3="14.75421"
                           zFract="0.87616296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13169"
                           xFract="0.44067927"
                           y3="1.93881"
                           yFract="0.43826794"
                           z3="8.30668"
                           zFract="0.49328329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30064"
                           xFract="0.63442683"
                           y3="3.36038"
                           yFract="0.75961365"
                           z3="10.43288"
                           zFract="0.6195454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s6;s3s4s9;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73334"
                           xFract="0.82577345"
                           y3="4.30388"
                           yFract="0.97289177"
                           z3="4.31225"
                           zFract="0.25607835"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.7413"
                           xFract="0.1976726"
                           y3="0.46496"
                           yFract="0.1051043"
                           z3="6.22042"
                           zFract="0.36939298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73464"
                           xFract="0.31566793"
                           y3="1.52047"
                           yFract="0.34370216"
                           z3="0.08256"
                           zFract="0.00490274"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59355"
                           xFract="0.00238184"
                           y3="1.04913"
                           yFract="0.23715554"
                           z3="2.18482"
                           zFract="0.1297432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.61506"
                           xFract="0.12997919"
                           y3="0.08469"
                           yFract="0.0191443"
                           z3="12.52248"
                           zFract="0.74363406"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70123"
                           xFract="0.38683976"
                           y3="0.47599"
                           yFract="0.10759784"
                           z3="14.80896"
                           zFract="0.87941423"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45476"
                           xFract="0.94663609"
                           y3="4.12369"
                           yFract="0.93216001"
                           z3="8.45851"
                           zFract="0.50229956"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01165"
                           xFract="0.14216166"
                           y3="1.23761"
                           yFract="0.27976155"
                           z3="10.5480"
                           zFract="0.62638168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04233"
                           xFract="0.82638177"
                           y3="2.04203"
                           yFract="0.46160123"
                           z3="4.28159"
                           zFract="0.25425764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.49596"
                           xFract="0.23308309"
                           y3="2.92125"
                           yFract="0.66034799"
                           z3="6.18726"
                           zFract="0.36742381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70875"
                           xFract="0.27120846"
                           y3="3.62713"
                           yFract="0.819912"
                           z3="0.03464"
                           zFract="0.00205706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81249"
                           xFract="0.02077539"
                           y3="3.32313"
                           yFract="0.75119261"
                           z3="2.3049"
                           zFract="0.13687402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.52339"
                           xFract="0.166422"
                           y3="2.37897"
                           yFract="0.53776568"
                           z3="12.53573"
                           zFract="0.7444209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53157"
                           xFract="0.39862647"
                           y3="2.60618"
                           yFract="0.58912669"
                           z3="14.8140"
                           zFract="0.87971352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76622"
                           xFract="0.95075589"
                           y3="1.88863"
                           yFract="0.42692534"
                           z3="8.46265"
                           zFract="0.50254541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.01825"
                           xFract="0.19360898"
                           y3="3.47663"
                           yFract="0.78589143"
                           z3="10.42564"
                           zFract="0.61911546"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.75633"
                           xFract="0.32788142"
                           y3="4.21096"
                           yFract="0.95188667"
                           z3="4.16371"
                           zFract="0.24725746"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28248"
                           xFract="0.71625248"
                           y3="0.6517"
                           yFract="0.14731741"
                           z3="6.40428"
                           zFract="0.38031131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24479"
                           xFract="0.79266301"
                           y3="1.39303"
                           yFract="0.31489493"
                           z3="16.81583"
                           zFract="0.99859005"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02514"
                           xFract="0.51628372"
                           y3="1.06023"
                           yFract="0.23966527"
                           z3="2.14274"
                           zFract="0.12724432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.32521"
                           xFract="0.65124387"
                           y3="0.00252"
                           yFract="0.00057038"
                           z3="12.50118"
                           zFract="0.74236918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35519"
                           xFract="0.90139485"
                           y3="0.43178"
                           yFract="0.09760476"
                           z3="14.76214"
                           zFract="0.87663387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07326"
                           xFract="0.4489674"
                           y3="4.09917"
                           yFract="0.92661671"
                           z3="8.34766"
                           zFract="0.49571685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.63033"
                           xFract="0.68229585"
                           y3="1.48082"
                           yFract="0.33473971"
                           z3="10.51723"
                           zFract="0.62455444"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53149"
                           xFract="0.33410512"
                           y3="2.03546"
                           yFract="0.46011553"
                           z3="4.18066"
                           zFract="0.24826402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12717"
                           xFract="0.72725987"
                           y3="2.75014"
                           yFract="0.62166918"
                           z3="6.29438"
                           zFract="0.37378501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91704"
                           xFract="0.78098804"
                           y3="3.58946"
                           yFract="0.81139729"
                           z3="16.81485"
                           zFract="0.99853186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66059"
                           xFract="0.50203751"
                           y3="3.29765"
                           yFract="0.7454334"
                           z3="2.12693"
                           zFract="0.12630546"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.90596"
                           xFract="0.63355571"
                           y3="2.30423"
                           yFract="0.52087125"
                           z3="12.67329"
                           zFract="0.75258975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10024"
                           xFract="0.90890963"
                           y3="2.6719"
                           yFract="0.60398325"
                           z3="14.75819"
                           zFract="0.87639931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11632"
                           xFract="0.43606315"
                           y3="1.92459"
                           yFract="0.43505351"
                           z3="8.30759"
                           zFract="0.49333733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29326"
                           xFract="0.63212536"
                           y3="3.3528"
                           yFract="0.75790019"
                           z3="10.4381"
                           zFract="0.61985539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;;s3s4s9;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73653"
                           xFract="0.82663755"
                           y3="4.3060"
                           yFract="0.973371"
                           z3="4.30473"
                           zFract="0.25563178"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.73443"
                           xFract="0.19750089"
                           y3="0.47534"
                           yFract="0.10745069"
                           z3="6.21191"
                           zFract="0.36888762"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74387"
                           xFract="0.31768959"
                           y3="1.52237"
                           yFract="0.34413166"
                           z3="0.09196"
                           zFract="0.00546095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5942"
                           xFract="0.0012238"
                           y3="1.04001"
                           yFract="0.23509396"
                           z3="2.17403"
                           zFract="0.12910244"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.59549"
                           xFract="0.12755637"
                           y3="0.09715"
                           yFract="0.02196087"
                           z3="12.53459"
                           zFract="0.7443532"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70943"
                           xFract="0.38900112"
                           y3="0.48091"
                           yFract="0.10871001"
                           z3="14.79083"
                           zFract="0.8783376"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44685"
                           xFract="0.94407602"
                           y3="4.11474"
                           yFract="0.93013686"
                           z3="8.47452"
                           zFract="0.50325029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01264"
                           xFract="0.14265273"
                           y3="1.24024"
                           yFract="0.28035606"
                           z3="10.55365"
                           zFract="0.6267172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04685"
                           xFract="0.82830193"
                           y3="2.05119"
                           yFract="0.46367185"
                           z3="4.28139"
                           zFract="0.25424576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.50181"
                           xFract="0.2323538"
                           y3="2.92493"
                           yFract="0.66117985"
                           z3="6.18533"
                           zFract="0.3673092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69509"
                           xFract="0.2748874"
                           y3="3.63602"
                           yFract="0.82192159"
                           z3="0.02981"
                           zFract="0.00177023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80462"
                           xFract="0.02315584"
                           y3="3.33056"
                           yFract="0.75287216"
                           z3="2.3069"
                           zFract="0.13699279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.53167"
                           xFract="0.16423708"
                           y3="2.37398"
                           yFract="0.53663768"
                           z3="12.53174"
                           zFract="0.74418396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53878"
                           xFract="0.40213568"
                           y3="2.62474"
                           yFract="0.59332218"
                           z3="14.81155"
                           zFract="0.87956803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7648"
                           xFract="0.94937252"
                           y3="1.87885"
                           yFract="0.42471457"
                           z3="8.47164"
                           zFract="0.50307927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.00532"
                           xFract="0.1954971"
                           y3="3.47094"
                           yFract="0.78460521"
                           z3="10.42573"
                           zFract="0.61912081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.7645"
                           xFract="0.32575758"
                           y3="4.20632"
                           yFract="0.9508378"
                           z3="4.17597"
                           zFract="0.24798551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2846"
                           xFract="0.71475286"
                           y3="0.63476"
                           yFract="0.14348812"
                           z3="6.39731"
                           zFract="0.3798974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24987"
                           xFract="0.79435938"
                           y3="1.39924"
                           yFract="0.3162987"
                           z3="16.82117"
                           zFract="0.99890716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02297"
                           xFract="0.51745144"
                           y3="1.07432"
                           yFract="0.24285031"
                           z3="2.13141"
                           zFract="0.1265715"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.3233"
                           xFract="0.65059757"
                           y3="0.00011"
                           yFract="0.0000256"
                           z3="12.50835"
                           zFract="0.74279497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35648"
                           xFract="0.90119303"
                           y3="0.42776"
                           yFract="0.09669604"
                           z3="14.75259"
                           zFract="0.87606676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07445"
                           xFract="0.44642873"
                           y3="4.07877"
                           yFract="0.92200529"
                           z3="8.36196"
                           zFract="0.49656604"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62754"
                           xFract="0.68248094"
                           y3="1.48729"
                           yFract="0.33620225"
                           z3="10.51566"
                           zFract="0.62446121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53504"
                           xFract="0.33413888"
                           y3="2.02961"
                           yFract="0.45879314"
                           z3="4.17506"
                           zFract="0.24793147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12393"
                           xFract="0.72575642"
                           y3="2.74245"
                           yFract="0.61993086"
                           z3="6.28939"
                           zFract="0.37348869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93606"
                           xFract="0.78611639"
                           y3="3.60189"
                           yFract="0.81420709"
                           z3="16.8104"
                           zFract="0.9982676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66012"
                           xFract="0.50145271"
                           y3="3.29329"
                           yFract="0.74444783"
                           z3="2.12412"
                           zFract="0.12613859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.89428"
                           xFract="0.63074361"
                           y3="2.29958"
                           yFract="0.51982011"
                           z3="12.67542"
                           zFract="0.75271624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10541"
                           xFract="0.91099886"
                           y3="2.68143"
                           yFract="0.60613751"
                           z3="14.76185"
                           zFract="0.87661665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10121"
                           xFract="0.43142446"
                           y3="1.90972"
                           yFract="0.43169215"
                           z3="8.30896"
                           zFract="0.49341869"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2865"
                           xFract="0.63006845"
                           y3="3.34631"
                           yFract="0.75643313"
                           z3="10.44324"
                           zFract="0.62016062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;;s3s4s9;;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s10s17;s1s2s7s9s10s18;s14s19;s1s4s11s12s17s20s25;s5s13s14s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74007"
                           xFract="0.82748992"
                           y3="4.30741"
                           yFract="0.97368973"
                           z3="4.29683"
                           zFract="0.25516265"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72713"
                           xFract="0.19742133"
                           y3="0.48728"
                           yFract="0.11014973"
                           z3="6.20415"
                           zFract="0.3684268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75234"
                           xFract="0.31945735"
                           y3="1.52334"
                           yFract="0.34435093"
                           z3="0.10151"
                           zFract="0.00602806"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59475"
                           xFract="0.00011134"
                           y3="1.03112"
                           yFract="0.23308438"
                           z3="2.16271"
                           zFract="0.12843022"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.57686"
                           xFract="0.12526557"
                           y3="0.10915"
                           yFract="0.02467347"
                           z3="12.54761"
                           zFract="0.74512638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71878"
                           xFract="0.39139099"
                           y3="0.48586"
                           yFract="0.10982896"
                           z3="14.77198"
                           zFract="0.87721821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43927"
                           xFract="0.94155794"
                           y3="4.10559"
                           yFract="0.92806851"
                           z3="8.49017"
                           zFract="0.50417965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01398"
                           xFract="0.14309815"
                           y3="1.24186"
                           yFract="0.28072226"
                           z3="10.55803"
                           zFract="0.6269773"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05183"
                           xFract="0.83023303"
                           y3="2.05965"
                           yFract="0.46558423"
                           z3="4.28069"
                           zFract="0.25420419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.50716"
                           xFract="0.23154607"
                           y3="2.92705"
                           yFract="0.66165908"
                           z3="6.18437"
                           zFract="0.36725219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68095"
                           xFract="0.27866709"
                           y3="3.64497"
                           yFract="0.82394474"
                           z3="0.02514"
                           zFract="0.00149291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79783"
                           xFract="0.02529208"
                           y3="3.3377"
                           yFract="0.75448616"
                           z3="2.3071"
                           zFract="0.13700466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.54133"
                           xFract="0.16173904"
                           y3="2.36861"
                           yFract="0.53542379"
                           z3="12.5291"
                           zFract="0.74402718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54577"
                           xFract="0.40572275"
                           y3="2.64437"
                           yFract="0.59775954"
                           z3="14.8086"
                           zFract="0.87939285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76306"
                           xFract="0.94796832"
                           y3="1.86944"
                           yFract="0.42258745"
                           z3="8.47988"
                           zFract="0.50356859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.99437"
                           xFract="0.19710725"
                           y3="3.46622"
                           yFract="0.78353826"
                           z3="10.4263"
                           zFract="0.61915466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.77204"
                           xFract="0.32383055"
                           y3="4.20233"
                           yFract="0.94993586"
                           z3="4.18865"
                           zFract="0.24873849"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28742"
                           xFract="0.71337784"
                           y3="0.61771"
                           yFract="0.13963397"
                           z3="6.38972"
                           zFract="0.37944668"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25515"
                           xFract="0.79607004"
                           y3="1.40523"
                           yFract="0.31765274"
                           z3="16.82681"
                           zFract="0.99924209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02054"
                           xFract="0.51863607"
                           y3="1.08901"
                           yFract="0.24617098"
                           z3="2.12002"
                           zFract="0.12589512"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.7659"
                           xFract="0.64984065"
                           y3="4.42295"
                           yFract="0.99980731"
                           z3="12.5162"
                           zFract="0.74326113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35748"
                           xFract="0.90099208"
                           y3="0.42425"
                           yFract="0.09590261"
                           z3="14.74245"
                           zFract="0.8754646"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07596"
                           xFract="0.44387714"
                           y3="4.05881"
                           yFract="0.91749334"
                           z3="8.37651"
                           zFract="0.49743007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62481"
                           xFract="0.68244607"
                           y3="1.49171"
                           yFract="0.33720139"
                           z3="10.51423"
                           zFract="0.62437629"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53893"
                           xFract="0.33419174"
                           y3="2.02334"
                           yFract="0.4573758"
                           z3="4.16964"
                           zFract="0.24760961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11949"
                           xFract="0.72408701"
                           y3="2.73537"
                           yFract="0.61833042"
                           z3="6.28509"
                           zFract="0.37323334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9554"
                           xFract="0.79137407"
                           y3="3.61491"
                           yFract="0.81715026"
                           z3="16.80664"
                           zFract="0.99804431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66021"
                           xFract="0.50097076"
                           y3="3.28887"
                           yFract="0.74344869"
                           z3="2.12103"
                           zFract="0.12595509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.88318"
                           xFract="0.6279535"
                           y3="2.29412"
                           yFract="0.51858588"
                           z3="12.67786"
                           zFract="0.75286114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11092"
                           xFract="0.91317274"
                           y3="2.69112"
                           yFract="0.60832793"
                           z3="14.76511"
                           zFract="0.87681024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.08658"
                           xFract="0.42681305"
                           y3="1.89426"
                           yFract="0.42819741"
                           z3="8.31071"
                           zFract="0.49352261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28052"
                           xFract="0.62830101"
                           y3="3.34103"
                           yFract="0.75523958"
                           z3="10.44831"
                           zFract="0.6204617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s5;;s5;s1;;s3;s4s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;;s3s4s9;s13;s6s19;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18;s14s19;s1s3s4s11s12s17s20s25;s5s13s14s21s24;s6s14s19s22s27s29;s2s7s8s15s23s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74386"
                           xFract="0.82830873"
                           y3="4.30809"
                           yFract="0.97384344"
                           z3="4.28857"
                           zFract="0.25467214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.71943"
                           xFract="0.19741943"
                           y3="0.5006"
                           yFract="0.11316071"
                           z3="6.1973"
                           zFract="0.36802002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76001"
                           xFract="0.32097921"
                           y3="1.52352"
                           yFract="0.34439162"
                           z3="0.11092"
                           zFract="0.00658687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51297"
                           xFract="0.99905673"
                           y3="1.02257"
                           yFract="0.23115278"
                           z3="2.15099"
                           zFract="0.12773424"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.55941"
                           xFract="0.12312779"
                           y3="0.12046"
                           yFract="0.02723009"
                           z3="12.56138"
                           zFract="0.7459441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72917"
                           xFract="0.39399689"
                           y3="0.49092"
                           yFract="0.11097277"
                           z3="14.75261"
                           zFract="0.87606794"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43213"
                           xFract="0.93910226"
                           y3="4.09623"
                           yFract="0.92595268"
                           z3="8.50526"
                           zFract="0.50507575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01566"
                           xFract="0.14348242"
                           y3="1.24235"
                           yFract="0.28083302"
                           z3="10.56108"
                           zFract="0.62715842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05723"
                           xFract="0.83214915"
                           y3="2.06725"
                           yFract="0.46730221"
                           z3="4.27945"
                           zFract="0.25413055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.51201"
                           xFract="0.23065086"
                           y3="2.92753"
                           yFract="0.66176758"
                           z3="6.18445"
                           zFract="0.36725694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.66639"
                           xFract="0.28253126"
                           y3="3.65394"
                           yFract="0.82597241"
                           z3="0.02065"
                           zFract="0.00122628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79212"
                           xFract="0.02717621"
                           y3="3.34448"
                           yFract="0.75601878"
                           z3="2.30544"
                           zFract="0.13690608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.55241"
                           xFract="0.15893816"
                           y3="2.36302"
                           yFract="0.53416017"
                           z3="12.52794"
                           zFract="0.7439583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55248"
                           xFract="0.40934544"
                           y3="2.6648"
                           yFract="0.60237774"
                           z3="14.80525"
                           zFract="0.87919391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76092"
                           xFract="0.94652312"
                           y3="1.86036"
                           yFract="0.42053491"
                           z3="8.48721"
                           zFract="0.50400388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98571"
                           xFract="0.19839003"
                           y3="3.46257"
                           yFract="0.78271318"
                           z3="10.42754"
                           zFract="0.61922829"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.77878"
                           xFract="0.32214602"
                           y3="4.1991"
                           yFract="0.94920572"
                           z3="4.20144"
                           zFract="0.24949801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29084"
                           xFract="0.7121248"
                           y3="0.6007"
                           yFract="0.13578887"
                           z3="6.3817"
                           zFract="0.37897042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26063"
                           xFract="0.79779499"
                           y3="1.4110"
                           yFract="0.31895705"
                           z3="16.83262"
                           zFract="0.99958711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01796"
                           xFract="0.51983315"
                           y3="1.10407"
                           yFract="0.24957529"
                           z3="2.10886"
                           zFract="0.12523239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.76107"
                           xFract="0.64894597"
                           y3="4.4234"
                           yFract="0.99990904"
                           z3="12.52463"
                           zFract="0.74376174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35821"
                           xFract="0.90081512"
                           y3="0.42142"
                           yFract="0.09526289"
                           z3="14.73189"
                           zFract="0.87483751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07772"
                           xFract="0.44135799"
                           y3="4.03957"
                           yFract="0.91314414"
                           z3="8.39095"
                           zFract="0.49828758"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.62217"
                           xFract="0.68219034"
                           y3="1.49402"
                           yFract="0.33772356"
                           z3="10.51302"
                           zFract="0.62430443"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5431"
                           xFract="0.33426211"
                           y3="2.01674"
                           yFract="0.45588388"
                           z3="4.16441"
                           zFract="0.24729903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11389"
                           xFract="0.72226285"
                           y3="2.72893"
                           yFract="0.61687466"
                           z3="6.2816"
                           zFract="0.37302609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97489"
                           xFract="0.79671197"
                           y3="3.62838"
                           yFract="0.82019516"
                           z3="16.80368"
                           zFract="0.99786854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66083"
                           xFract="0.50059708"
                           y3="3.28449"
                           yFract="0.74245859"
                           z3="2.11768"
                           zFract="0.12575616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.8728"
                           xFract="0.62522071"
                           y3="2.28792"
                           yFract="0.51718437"
                           z3="12.68058"
                           zFract="0.75302266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11675"
                           xFract="0.91541378"
                           y3="2.70085"
                           yFract="0.6105274"
                           z3="14.76791"
                           zFract="0.87697652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07265"
                           xFract="0.42228103"
                           y3="1.87829"
                           yFract="0.42458739"
                           z3="8.31279"
                           zFract="0.49364613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27549"
                           xFract="0.62686534"
                           y3="3.33704"
                           yFract="0.75433764"
                           z3="10.45337"
                           zFract="0.62076218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;;s3s4s9;s13;s6s19;s7s10s16;s8s15;s1s2s9s10s17s20;s1s2s7s9s10s18;s14s19;s1s3s11s12s20s25;s5s13s14s21s24;s6s14s19s22s27s29;s2s7s8s23s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74782"
                           xFract="0.82907491"
                           y3="4.30801"
                           yFract="0.97382536"
                           z3="4.27997"
                           zFract="0.25416143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.71137"
                           xFract="0.19748156"
                           y3="0.51511"
                           yFract="0.11644069"
                           z3="6.19152"
                           zFract="0.36767678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76684"
                           xFract="0.32226429"
                           y3="1.52306"
                           yFract="0.34428764"
                           z3="0.11988"
                           zFract="0.00711895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51257"
                           xFract="0.99806066"
                           y3="1.01445"
                           yFract="0.22931726"
                           z3="2.13898"
                           zFract="0.12702104"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.54331"
                           xFract="0.1211537"
                           y3="0.13088"
                           yFract="0.02958552"
                           z3="12.57572"
                           zFract="0.74679566"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74049"
                           xFract="0.39680181"
                           y3="0.49613"
                           yFract="0.11215049"
                           z3="14.73291"
                           zFract="0.87489808"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42549"
                           xFract="0.936723"
                           y3="4.08668"
                           yFract="0.9237939"
                           z3="8.51961"
                           zFract="0.50592791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01767"
                           xFract="0.14379566"
                           y3="1.24164"
                           yFract="0.28067253"
                           z3="10.56279"
                           zFract="0.62725997"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06299"
                           xFract="0.83402385"
                           y3="2.07386"
                           yFract="0.4687964"
                           z3="4.27766"
                           zFract="0.25402426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.5164"
                           xFract="0.22965921"
                           y3="2.92636"
                           yFract="0.6615031"
                           z3="6.18564"
                           zFract="0.36732761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.65146"
                           xFract="0.28646447"
                           y3="3.66288"
                           yFract="0.8279933"
                           z3="0.01632"
                           zFract="0.00096915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78748"
                           xFract="0.02880679"
                           y3="3.35087"
                           yFract="0.75746324"
                           z3="2.30193"
                           zFract="0.13669765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.56488"
                           xFract="0.15585386"
                           y3="2.35733"
                           yFract="0.53287395"
                           z3="12.52831"
                           zFract="0.74398027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55886"
                           xFract="0.41296003"
                           y3="2.68573"
                           yFract="0.60710896"
                           z3="14.80161"
                           zFract="0.87897776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7583"
                           xFract="0.94502124"
                           y3="1.85161"
                           yFract="0.41855698"
                           z3="8.49348"
                           zFract="0.50437621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97961"
                           xFract="0.19929937"
                           y3="3.46005"
                           yFract="0.78214354"
                           z3="10.42957"
                           zFract="0.61934884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.78455"
                           xFract="0.32074972"
                           y3="4.19674"
                           yFract="0.94867224"
                           z3="4.21409"
                           zFract="0.25024922"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29475"
                           xFract="0.71099028"
                           y3="0.58389"
                           yFract="0.13198897"
                           z3="6.37345"
                           zFract="0.3784805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26634"
                           xFract="0.79954009"
                           y3="1.41655"
                           yFract="0.32021162"
                           z3="16.83844"
                           zFract="0.99993272"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01534"
                           xFract="0.52104049"
                           y3="1.11929"
                           yFract="0.25301577"
                           z3="2.09823"
                           zFract="0.12460114"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30871"
                           xFract="0.64788604"
                           y3="0.00139"
                           yFract="0.00031494"
                           z3="12.53351"
                           zFract="0.74428907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35873"
                           xFract="0.90069426"
                           y3="0.41945"
                           yFract="0.09481757"
                           z3="14.72105"
                           zFract="0.87419379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07967"
                           xFract="0.43890902"
                           y3="4.02128"
                           yFract="0.90900969"
                           z3="8.40495"
                           zFract="0.49911895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61965"
                           xFract="0.68171397"
                           y3="1.49417"
                           yFract="0.33775747"
                           z3="10.51211"
                           zFract="0.62425039"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.54752"
                           xFract="0.33435769"
                           y3="2.00993"
                           yFract="0.45434448"
                           z3="4.1594"
                           zFract="0.24700151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10719"
                           xFract="0.7203002"
                           y3="2.72317"
                           yFract="0.61557261"
                           z3="6.27899"
                           zFract="0.3728711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99435"
                           xFract="0.80208017"
                           y3="3.64217"
                           yFract="0.82331239"
                           z3="16.80155"
                           zFract="0.99774205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66197"
                           xFract="0.50034216"
                           y3="3.28026"
                           yFract="0.7415024"
                           z3="2.11409"
                           zFract="0.12554297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.86322"
                           xFract="0.62256767"
                           y3="2.28104"
                           yFract="0.51562914"
                           z3="12.68359"
                           zFract="0.75320141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12291"
                           xFract="0.91771152"
                           y3="2.71051"
                           yFract="0.61271104"
                           z3="14.77021"
                           zFract="0.8771131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0596"
                           xFract="0.41787495"
                           y3="1.86191"
                           yFract="0.42088469"
                           z3="8.31515"
                           zFract="0.49378628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27154"
                           xFract="0.62579255"
                           y3="3.33439"
                           yFract="0.75373861"
                           z3="10.45847"
                           zFract="0.62106504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;;s3s4s9;;s6s19s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s14s19;s1s3s11s12s20s25;s5s13s14s24;s6s14s19s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75187"
                           xFract="0.82977169"
                           y3="4.30716"
                           yFract="0.97363322"
                           z3="4.27106"
                           zFract="0.25363232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.70298"
                           xFract="0.1975876"
                           y3="0.53058"
                           yFract="0.11993768"
                           z3="6.18692"
                           zFract="0.36740362"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7728"
                           xFract="0.32332368"
                           y3="1.52211"
                           yFract="0.34407289"
                           z3="0.12811"
                           zFract="0.00760768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51221"
                           xFract="0.99712893"
                           y3="1.00683"
                           yFract="0.22759476"
                           z3="2.1268"
                           zFract="0.12629774"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.52871"
                           xFract="0.11935458"
                           y3="0.14025"
                           yFract="0.03170361"
                           z3="12.59043"
                           zFract="0.7476692"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75264"
                           xFract="0.39979408"
                           y3="0.50156"
                           yFract="0.11337795"
                           z3="14.71312"
                           zFract="0.87372287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41944"
                           xFract="0.93443662"
                           y3="4.07693"
                           yFract="0.92158991"
                           z3="8.53306"
                           zFract="0.50672663"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0200"
                           xFract="0.14402913"
                           y3="1.23967"
                           yFract="0.28022721"
                           z3="10.56319"
                           zFract="0.62728372"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06907"
                           xFract="0.83583461"
                           y3="2.07935"
                           yFract="0.47003741"
                           z3="4.27531"
                           zFract="0.2538847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.52036"
                           xFract="0.22856186"
                           y3="2.92351"
                           yFract="0.66085886"
                           z3="6.18796"
                           zFract="0.36746538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.63621"
                           xFract="0.29045242"
                           y3="3.67175"
                           yFract="0.82999836"
                           z3="0.01215"
                           zFract="0.00072151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78386"
                           xFract="0.03019248"
                           y3="3.35686"
                           yFract="0.75881728"
                           z3="2.2966"
                           zFract="0.13638113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.57869"
                           xFract="0.1525095"
                           y3="2.35166"
                           yFract="0.53159224"
                           z3="12.53023"
                           zFract="0.74409429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56489"
                           xFract="0.41653437"
                           y3="2.70691"
                           yFract="0.6118967"
                           z3="14.79776"
                           zFract="0.87874913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75514"
                           xFract="0.9434487"
                           y3="1.84317"
                           yFract="0.41664911"
                           z3="8.49859"
                           zFract="0.50467966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97627"
                           xFract="0.19979725"
                           y3="3.45867"
                           yFract="0.78183159"
                           z3="10.43255"
                           zFract="0.61952581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.78923"
                           xFract="0.31967191"
                           y3="4.19531"
                           yFract="0.94834898"
                           z3="4.22634"
                           zFract="0.25097667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29901"
                           xFract="0.70996611"
                           y3="0.56745"
                           yFract="0.12827271"
                           z3="6.36514"
                           zFract="0.37798702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27229"
                           xFract="0.80131184"
                           y3="1.42192"
                           yFract="0.32142551"
                           z3="0.00456"
                           zFract="0.00027079"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01279"
                           xFract="0.52225475"
                           y3="1.13445"
                           yFract="0.25644269"
                           z3="2.08838"
                           zFract="0.12401621"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30056"
                           xFract="0.64663415"
                           y3="0.00443"
                           yFract="0.00100213"
                           z3="12.54271"
                           zFract="0.7448354"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35911"
                           xFract="0.90066128"
                           y3="0.4185"
                           yFract="0.09460282"
                           z3="14.71014"
                           zFract="0.87354591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08173"
                           xFract="0.4365685"
                           y3="4.00414"
                           yFract="0.90513519"
                           z3="8.41818"
                           zFract="0.4999046"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61728"
                           xFract="0.68102395"
                           y3="1.49217"
                           yFract="0.33730537"
                           z3="10.51154"
                           zFract="0.62421654"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55212"
                           xFract="0.33447721"
                           y3="2.00302"
                           yFract="0.45278247"
                           z3="4.15461"
                           zFract="0.24671706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09949"
                           xFract="0.71821977"
                           y3="2.7181"
                           yFract="0.61442654"
                           z3="6.27731"
                           zFract="0.37277133"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01364"
                           xFract="0.80743883"
                           y3="3.65617"
                           yFract="0.82647709"
                           z3="16.80029"
                           zFract="0.99766723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66357"
                           xFract="0.50020328"
                           y3="3.27626"
                           yFract="0.7405982"
                           z3="2.11028"
                           zFract="0.12531672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.8545"
                           xFract="0.62001969"
                           y3="2.2736"
                           yFract="0.51394733"
                           z3="12.68685"
                           zFract="0.753395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12936"
                           xFract="0.92004794"
                           y3="2.72001"
                           yFract="0.61485852"
                           z3="14.77199"
                           zFract="0.8772188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04761"
                           xFract="0.41364021"
                           y3="1.84521"
                           yFract="0.41710966"
                           z3="8.31775"
                           zFract="0.49394067"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26876"
                           xFract="0.62510252"
                           y3="3.3331"
                           yFract="0.75344701"
                           z3="10.46368"
                           zFract="0.62137443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s14;s1s3s11s12s20s25;s5s13s14s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75594"
                           xFract="0.83038309"
                           y3="4.30552"
                           yFract="0.9732625"
                           z3="4.26188"
                           zFract="0.25308718"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.69433"
                           xFract="0.19772524"
                           y3="0.54678"
                           yFract="0.12359969"
                           z3="6.18356"
                           zFract="0.36720409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77788"
                           xFract="0.32417349"
                           y3="1.52083"
                           yFract="0.34378355"
                           z3="0.13531"
                           zFract="0.00803524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51187"
                           xFract="0.9962678"
                           y3="0.9998"
                           yFract="0.22600563"
                           z3="2.11458"
                           zFract="0.12557207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.51572"
                           xFract="0.11773501"
                           y3="0.14842"
                           yFract="0.03355043"
                           z3="12.60529"
                           zFract="0.74855164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76549"
                           xFract="0.4029539"
                           y3="0.50726"
                           yFract="0.11466643"
                           z3="14.69345"
                           zFract="0.87255479"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41401"
                           xFract="0.93225128"
                           y3="4.0670"
                           yFract="0.91934524"
                           z3="8.54548"
                           zFract="0.50746418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0226"
                           xFract="0.14417418"
                           y3="1.23645"
                           yFract="0.27949933"
                           z3="10.56237"
                           zFract="0.62723503"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07541"
                           xFract="0.8375629"
                           y3="2.08366"
                           yFract="0.47101169"
                           z3="4.27243"
                           zFract="0.25371368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.52398"
                           xFract="0.22734571"
                           y3="2.91902"
                           yFract="0.65984389"
                           z3="6.19144"
                           zFract="0.36767203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.62068"
                           xFract="0.29448388"
                           y3="3.68052"
                           yFract="0.83198082"
                           z3="0.00811"
                           zFract="0.0004816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78119"
                           xFract="0.03134472"
                           y3="3.36243"
                           yFract="0.76007637"
                           z3="2.28956"
                           zFract="0.13596307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.59378"
                           xFract="0.14892698"
                           y3="2.3461"
                           yFract="0.5303354"
                           z3="12.5337"
                           zFract="0.74430035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57052"
                           xFract="0.420027"
                           y3="2.72806"
                           yFract="0.61667766"
                           z3="14.79379"
                           zFract="0.87851337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7514"
                           xFract="0.94179651"
                           y3="1.83503"
                           yFract="0.41480907"
                           z3="8.50244"
                           zFract="0.50490829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97583"
                           xFract="0.19985513"
                           y3="3.45842"
                           yFract="0.78177508"
                           z3="10.43659"
                           zFract="0.61976572"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79271"
                           xFract="0.3189364"
                           y3="4.19483"
                           yFract="0.94824048"
                           z3="4.23797"
                           zFract="0.25166731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30351"
                           xFract="0.70904543"
                           y3="0.55151"
                           yFract="0.12466948"
                           z3="6.35693"
                           zFract="0.37749948"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27849"
                           xFract="0.80311557"
                           y3="1.42714"
                           yFract="0.32260549"
                           z3="0.00999"
                           zFract="0.00059325"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01042"
                           xFract="0.52347486"
                           y3="1.14935"
                           yFract="0.25981083"
                           z3="2.07957"
                           zFract="0.12349304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.29069"
                           xFract="0.64516874"
                           y3="0.00856"
                           yFract="0.00193571"
                           z3="12.5521"
                           zFract="0.74539301"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35939"
                           xFract="0.90073983"
                           y3="0.41871"
                           yFract="0.09465029"
                           z3="14.69936"
                           zFract="0.87290575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08384"
                           xFract="0.43436851"
                           y3="3.98833"
                           yFract="0.90156134"
                           z3="8.43036"
                           zFract="0.5006279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61507"
                           xFract="0.68012565"
                           y3="1.48805"
                           yFract="0.33637404"
                           z3="10.51137"
                           zFract="0.62420645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55685"
                           xFract="0.33462217"
                           y3="1.99611"
                           yFract="0.45122047"
                           z3="4.15005"
                           zFract="0.24644627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09092"
                           xFract="0.71604589"
                           y3="2.71371"
                           yFract="0.61343418"
                           z3="6.27657"
                           zFract="0.37272739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0326"
                           xFract="0.81273966"
                           y3="3.67023"
                           yFract="0.82965536"
                           z3="16.7999"
                           zFract="0.99764407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6656"
                           xFract="0.50018249"
                           y3="3.27256"
                           yFract="0.73976182"
                           z3="2.10629"
                           zFract="0.12507978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.84666"
                           xFract="0.61759087"
                           y3="2.26569"
                           yFract="0.51215927"
                           z3="12.69033"
                           zFract="0.75360165"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13609"
                           xFract="0.92241092"
                           y3="2.72926"
                           yFract="0.61694948"
                           z3="14.77323"
                           zFract="0.87729244"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03684"
                           xFract="0.40962057"
                           y3="1.8283"
                           yFract="0.41328715"
                           z3="8.32055"
                           zFract="0.49410695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26721"
                           xFract="0.62480474"
                           y3="3.33315"
                           yFract="0.75345831"
                           z3="10.46909"
                           zFract="0.6216957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s14;s1s3s11s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75998"
                           xFract="0.83090046"
                           y3="4.3031"
                           yFract="0.97271546"
                           z3="4.25244"
                           zFract="0.25252659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.68548"
                           xFract="0.19787911"
                           y3="0.56347"
                           yFract="0.12737246"
                           z3="6.1815"
                           zFract="0.36708176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78207"
                           xFract="0.3248276"
                           y3="1.51936"
                           yFract="0.34345126"
                           z3="0.14122"
                           zFract="0.0083862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51152"
                           xFract="0.99547705"
                           y3="0.99341"
                           yFract="0.22456117"
                           z3="2.10247"
                           zFract="0.12485293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.50439"
                           xFract="0.11629121"
                           y3="0.15527"
                           yFract="0.03509887"
                           z3="12.62008"
                           zFract="0.74942993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7789"
                           xFract="0.40625839"
                           y3="0.51327"
                           yFract="0.11602499"
                           z3="14.67411"
                           zFract="0.8714063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40924"
                           xFract="0.9301748"
                           y3="4.05689"
                           yFract="0.91705987"
                           z3="8.55672"
                           zFract="0.50813165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02545"
                           xFract="0.14423367"
                           y3="1.23204"
                           yFract="0.27850245"
                           z3="10.56043"
                           zFract="0.62711982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08195"
                           xFract="0.83919132"
                           y3="2.08674"
                           yFract="0.47170793"
                           z3="4.26904"
                           zFract="0.25351237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.52731"
                           xFract="0.22600775"
                           y3="2.91295"
                           yFract="0.65847177"
                           z3="6.19606"
                           zFract="0.36794639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.60493"
                           xFract="0.29854032"
                           y3="3.68913"
                           yFract="0.83392712"
                           z3="0.00418"
                           zFract="0.00024822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77939"
                           xFract="0.03227804"
                           y3="3.36757"
                           yFract="0.76123827"
                           z3="2.2809"
                           zFract="0.1354488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.61003"
                           xFract="0.14514112"
                           y3="2.34075"
                           yFract="0.52912603"
                           z3="12.53863"
                           zFract="0.74459311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57575"
                           xFract="0.42340856"
                           y3="2.74892"
                           yFract="0.62139306"
                           z3="14.78978"
                           zFract="0.87827524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74705"
                           xFract="0.94005769"
                           y3="1.82718"
                           yFract="0.41303458"
                           z3="8.50497"
                           zFract="0.50505853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.97835"
                           xFract="0.19945336"
                           y3="3.45923"
                           yFract="0.78195818"
                           z3="10.44179"
                           zFract="0.62007451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79492"
                           xFract="0.31855462"
                           y3="4.19528"
                           yFract="0.9483422"
                           z3="4.24878"
                           zFract="0.25230925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30812"
                           xFract="0.70821975"
                           y3="0.53622"
                           yFract="0.12121318"
                           z3="6.34894"
                           zFract="0.377025"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28492"
                           xFract="0.8049519"
                           y3="1.43225"
                           yFract="0.32376061"
                           z3="0.01502"
                           zFract="0.00089195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00832"
                           xFract="0.52469923"
                           y3="1.16382"
                           yFract="0.26308177"
                           z3="2.07202"
                           zFract="0.12304469"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.27911"
                           xFract="0.64347709"
                           y3="0.01365"
                           yFract="0.0030863"
                           z3="12.56154"
                           zFract="0.7459536"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35965"
                           xFract="0.90095913"
                           y3="0.4202"
                           yFract="0.09498711"
                           z3="14.6889"
                           zFract="0.87228459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08594"
                           xFract="0.43233436"
                           y3="3.97397"
                           yFract="0.89831527"
                           z3="8.44127"
                           zFract="0.50127578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61302"
                           xFract="0.67902923"
                           y3="1.4819"
                           yFract="0.33498384"
                           z3="10.51162"
                           zFract="0.62422129"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.56168"
                           xFract="0.33480141"
                           y3="1.98933"
                           yFract="0.44968785"
                           z3="4.14568"
                           zFract="0.24618677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0816"
                           xFract="0.71380091"
                           y3="2.70999"
                           yFract="0.61259327"
                           z3="6.27677"
                           zFract="0.37273926"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.05109"
                           xFract="0.81794509"
                           y3="3.68426"
                           yFract="0.83282684"
                           z3="16.80038"
                           zFract="0.99767257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66799"
                           xFract="0.50027626"
                           y3="3.26925"
                           yFract="0.73901359"
                           z3="2.10215"
                           zFract="0.12483393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.83972"
                           xFract="0.61530207"
                           y3="2.25746"
                           yFract="0.51029888"
                           z3="12.69396"
                           zFract="0.75381722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14306"
                           xFract="0.92478697"
                           y3="2.73821"
                           yFract="0.61897263"
                           z3="14.77394"
                           zFract="0.8773346"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0274"
                           xFract="0.40584887"
                           y3="1.81128"
                           yFract="0.40943978"
                           z3="8.32352"
                           zFract="0.49428332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2669"
                           xFract="0.62489551"
                           y3="3.33449"
                           yFract="0.75376121"
                           z3="10.47477"
                           zFract="0.622033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s14;s1s3s11s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76395"
                           xFract="0.83131823"
                           y3="4.29992"
                           yFract="0.97199662"
                           z3="4.2428"
                           zFract="0.25195413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.67652"
                           xFract="0.19803744"
                           y3="0.58039"
                           yFract="0.13119722"
                           z3="6.18075"
                           zFract="0.36703722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78538"
                           xFract="0.32530378"
                           y3="1.51784"
                           yFract="0.34310766"
                           z3="0.14561"
                           zFract="0.00864689"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51117"
                           xFract="0.99476429"
                           y3="0.98771"
                           yFract="0.22327268"
                           z3="2.09059"
                           zFract="0.12414745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.49474"
                           xFract="0.11501694"
                           y3="0.16071"
                           yFract="0.03632858"
                           z3="12.63458"
                           zFract="0.750291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79276"
                           xFract="0.4096894"
                           y3="0.51962"
                           yFract="0.11746041"
                           z3="14.6553"
                           zFract="0.87028929"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40516"
                           xFract="0.92821644"
                           y3="4.04663"
                           yFract="0.9147406"
                           z3="8.56667"
                           zFract="0.50872252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0285"
                           xFract="0.14420572"
                           y3="1.22651"
                           yFract="0.2772524"
                           z3="10.55751"
                           zFract="0.62694642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08866"
                           xFract="0.84071061"
                           y3="2.08856"
                           yFract="0.47211934"
                           z3="4.26518"
                           zFract="0.25328315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53044"
                           xFract="0.22454167"
                           y3="2.9054"
                           yFract="0.65676509"
                           z3="6.20179"
                           zFract="0.36828666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.58902"
                           xFract="0.30260548"
                           y3="3.69754"
                           yFract="0.8358282"
                           z3="0.00035"
                           zFract="0.00002078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77837"
                           xFract="0.03301007"
                           y3="3.37228"
                           yFract="0.76230297"
                           z3="2.27078"
                           zFract="0.13484784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.6273"
                           xFract="0.14118384"
                           y3="2.33565"
                           yFract="0.52797317"
                           z3="12.54495"
                           zFract="0.74496842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58056"
                           xFract="0.42665025"
                           y3="2.76927"
                           yFract="0.62599317"
                           z3="14.7858"
                           zFract="0.8780389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74206"
                           xFract="0.93822183"
                           y3="1.81958"
                           yFract="0.4113166"
                           z3="8.50617"
                           zFract="0.50512979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.98379"
                           xFract="0.1985941"
                           y3="3.46105"
                           yFract="0.78236959"
                           z3="10.44822"
                           zFract="0.62045635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79582"
                           xFract="0.31852989"
                           y3="4.19662"
                           yFract="0.94864511"
                           z3="4.25864"
                           zFract="0.25289477"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3127"
                           xFract="0.70747184"
                           y3="0.52167"
                           yFract="0.11792415"
                           z3="6.34128"
                           zFract="0.37657012"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29157"
                           xFract="0.80682564"
                           y3="1.43731"
                           yFract="0.32490442"
                           z3="0.01953"
                           zFract="0.00115977"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0066"
                           xFract="0.52592791"
                           y3="1.17767"
                           yFract="0.26621256"
                           z3="2.06589"
                           zFract="0.12268066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26586"
                           xFract="0.64154666"
                           y3="0.01952"
                           yFract="0.00441321"
                           z3="12.57087"
                           zFract="0.74650765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35995"
                           xFract="0.90134225"
                           y3="0.42307"
                           yFract="0.09563587"
                           z3="14.67899"
                           zFract="0.8716961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08797"
                           xFract="0.43048797"
                           y3="3.96115"
                           yFract="0.89541731"
                           z3="8.45074"
                           zFract="0.50183814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.61113"
                           xFract="0.6777426"
                           y3="1.47379"
                           yFract="0.33315057"
                           z3="10.51231"
                           zFract="0.62426227"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.56654"
                           xFract="0.33500912"
                           y3="1.98275"
                           yFract="0.44820045"
                           z3="4.14151"
                           zFract="0.24593914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07168"
                           xFract="0.71151419"
                           y3="2.70694"
                           yFract="0.61190381"
                           z3="6.27785"
                           zFract="0.3728034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06901"
                           xFract="0.82302086"
                           y3="3.69813"
                           yFract="0.83596216"
                           z3="16.80168"
                           zFract="0.99774977"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67068"
                           xFract="0.50047961"
                           y3="3.26639"
                           yFract="0.73836709"
                           z3="2.09792"
                           zFract="0.12458273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.83364"
                           xFract="0.61316014"
                           y3="2.24904"
                           yFract="0.50839554"
                           z3="12.6977"
                           zFract="0.75403931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15023"
                           xFract="0.92716149"
                           y3="2.7468"
                           yFract="0.6209144"
                           z3="14.77414"
                           zFract="0.87734648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01939"
                           xFract="0.40235823"
                           y3="1.79427"
                           yFract="0.40559467"
                           z3="8.32665"
                           zFract="0.49446919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26778"
                           xFract="0.62535373"
                           y3="3.33702"
                           yFract="0.75433312"
                           z3="10.48083"
                           zFract="0.62239286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;s3;s11;s5s8;s6s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s14;s1s3s11s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76782"
                           xFract="0.83162939"
                           y3="4.29597"
                           yFract="0.97110373"
                           z3="4.23299"
                           zFract="0.25137158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.66751"
                           xFract="0.19818711"
                           y3="0.59732"
                           yFract="0.13502424"
                           z3="6.18128"
                           zFract="0.36706869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78785"
                           xFract="0.32562344"
                           y3="1.51639"
                           yFract="0.34277989"
                           z3="0.14829"
                           zFract="0.00880604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51079"
                           xFract="0.9941293"
                           y3="0.98275"
                           yFract="0.22215148"
                           z3="2.0791"
                           zFract="0.12346513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.48673"
                           xFract="0.11389644"
                           y3="0.16467"
                           yFract="0.03722373"
                           z3="12.64854"
                           zFract="0.75112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80693"
                           xFract="0.41322517"
                           y3="0.52636"
                           yFract="0.11898399"
                           z3="14.63726"
                           zFract="0.86921801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40179"
                           xFract="0.92637786"
                           y3="4.0362"
                           yFract="0.9123829"
                           z3="8.57523"
                           zFract="0.50923085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0317"
                           xFract="0.14409524"
                           y3="1.21999"
                           yFract="0.27577855"
                           z3="10.55378"
                           zFract="0.62672492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09549"
                           xFract="0.84211436"
                           y3="2.08915"
                           yFract="0.47225271"
                           z3="4.26091"
                           zFract="0.25302958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53346"
                           xFract="0.22294228"
                           y3="2.89648"
                           yFract="0.65474873"
                           z3="6.20857"
                           zFract="0.36868928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5730"
                           xFract="0.30666956"
                           y3="3.70575"
                           yFract="0.83768407"
                           z3="16.83617"
                           zFract="0.99979792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7780"
                           xFract="0.03356738"
                           y3="3.37657"
                           yFract="0.76327272"
                           z3="2.25936"
                           zFract="0.13416967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.64546"
                           xFract="0.13708623"
                           y3="2.33085"
                           yFract="0.52688813"
                           z3="12.55252"
                           zFract="0.74541795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58496"
                           xFract="0.42973143"
                           y3="2.78891"
                           yFract="0.63043279"
                           z3="14.7819"
                           zFract="0.8778073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73644"
                           xFract="0.93629316"
                           y3="1.81225"
                           yFract="0.40965965"
                           z3="8.50604"
                           zFract="0.50512207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-0.99205"
                           xFract="0.19728225"
                           y3="3.46375"
                           yFract="0.78297992"
                           z3="10.4559"
                           zFract="0.62091242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79541"
                           xFract="0.31885655"
                           y3="4.1988"
                           yFract="0.9491379"
                           z3="4.26743"
                           zFract="0.25341676"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31715"
                           xFract="0.70679342"
                           y3="0.50796"
                           yFract="0.11482501"
                           z3="6.33403"
                           zFract="0.37613959"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2984"
                           xFract="0.80873236"
                           y3="1.44235"
                           yFract="0.32604372"
                           z3="0.02342"
                           zFract="0.00139077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00533"
                           xFract="0.52715992"
                           y3="1.19077"
                           yFract="0.26917381"
                           z3="2.06133"
                           zFract="0.12240987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25103"
                           xFract="0.63937474"
                           y3="0.02599"
                           yFract="0.00587575"
                           z3="12.57995"
                           zFract="0.74704686"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36036"
                           xFract="0.90191304"
                           y3="0.42741"
                           yFract="0.09661692"
                           z3="14.66982"
                           zFract="0.87115155"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08989"
                           xFract="0.42883944"
                           y3="3.94989"
                           yFract="0.89287199"
                           z3="8.45866"
                           zFract="0.50230846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60939"
                           xFract="0.67627963"
                           y3="1.46386"
                           yFract="0.3309059"
                           z3="10.51346"
                           zFract="0.62433056"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57139"
                           xFract="0.33525217"
                           y3="1.9765"
                           yFract="0.44678764"
                           z3="4.13751"
                           zFract="0.2457016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06131"
                           xFract="0.70921059"
                           y3="2.70452"
                           yFract="0.61135677"
                           z3="6.27977"
                           zFract="0.37291742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08625"
                           xFract="0.82793185"
                           y3="3.71172"
                           yFract="0.83903418"
                           z3="16.80374"
                           zFract="0.9978721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6736"
                           xFract="0.50078564"
                           y3="3.26404"
                           yFract="0.73783587"
                           z3="2.09362"
                           zFract="0.12432738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.82837"
                           xFract="0.61117227"
                           y3="2.24058"
                           yFract="0.50648316"
                           z3="12.70148"
                           zFract="0.75426378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15756"
                           xFract="0.92952438"
                           y3="2.75501"
                           yFract="0.62277027"
                           z3="14.77386"
                           zFract="0.87732985"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01288"
                           xFract="0.39917368"
                           y3="1.77737"
                           yFract="0.40177443"
                           z3="8.32993"
                           zFract="0.49466397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26976"
                           xFract="0.62615276"
                           y3="3.34066"
                           yFract="0.75515594"
                           z3="10.48733"
                           zFract="0.62277886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11s14;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77158"
                           xFract="0.83183651"
                           y3="4.29129"
                           yFract="0.97004581"
                           z3="4.22306"
                           zFract="0.25078189"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65855"
                           xFract="0.19831719"
                           y3="0.61399"
                           yFract="0.13879249"
                           z3="6.18303"
                           zFract="0.36717261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78952"
                           xFract="0.32580908"
                           y3="1.51514"
                           yFract="0.34249733"
                           z3="0.14913"
                           zFract="0.00885593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51038"
                           xFract="0.99357659"
                           y3="0.97857"
                           yFract="0.22120659"
                           z3="2.06811"
                           zFract="0.1228125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.48029"
                           xFract="0.11291037"
                           y3="0.1671"
                           yFract="0.03777303"
                           z3="12.66175"
                           zFract="0.75190446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82125"
                           xFract="0.41683553"
                           y3="0.5335"
                           yFract="0.12059799"
                           z3="14.62019"
                           zFract="0.86820432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39914"
                           xFract="0.92466667"
                           y3="4.02565"
                           yFract="0.90999807"
                           z3="8.58232"
                           zFract="0.50965188"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03499"
                           xFract="0.14390971"
                           y3="1.21265"
                           yFract="0.27411935"
                           z3="10.54942"
                           zFract="0.62646601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10239"
                           xFract="0.8433962"
                           y3="2.08854"
                           yFract="0.47211482"
                           z3="4.25628"
                           zFract="0.25275463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53646"
                           xFract="0.22120778"
                           y3="2.88633"
                           yFract="0.65245432"
                           z3="6.21633"
                           zFract="0.3691501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.55691"
                           xFract="0.31072249"
                           y3="3.71374"
                           yFract="0.83949021"
                           z3="16.83246"
                           zFract="0.99957761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77819"
                           xFract="0.03396646"
                           y3="3.38043"
                           yFract="0.76414527"
                           z3="2.24681"
                           zFract="0.13342441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.66433"
                           xFract="0.13288466"
                           y3="2.32636"
                           yFract="0.52587316"
                           z3="12.5612"
                           zFract="0.74593341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58894"
                           xFract="0.4326264"
                           y3="2.80763"
                           yFract="0.63466445"
                           z3="14.77814"
                           zFract="0.87758401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7302"
                           xFract="0.93427137"
                           y3="1.80517"
                           yFract="0.40805921"
                           z3="8.5046"
                           zFract="0.50503656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.00297"
                           xFract="0.19553896"
                           y3="3.46724"
                           yFract="0.78376883"
                           z3="10.46481"
                           zFract="0.62144153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79372"
                           xFract="0.31951629"
                           y3="4.20171"
                           yFract="0.9497957"
                           z3="4.2751"
                           zFract="0.25387223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32134"
                           xFract="0.70616695"
                           y3="0.49516"
                           yFract="0.11193157"
                           z3="6.32726"
                           zFract="0.37573756"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30537"
                           xFract="0.81067101"
                           y3="1.44743"
                           yFract="0.32719205"
                           z3="0.02658"
                           zFract="0.00157842"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0046"
                           xFract="0.52839931"
                           y3="1.2030"
                           yFract="0.2719384"
                           z3="2.05842"
                           zFract="0.12223707"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23477"
                           xFract="0.63697035"
                           y3="0.03288"
                           yFract="0.00743323"
                           z3="12.58861"
                           zFract="0.74756112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36095"
                           xFract="0.90269087"
                           y3="0.43327"
                           yFract="0.09794158"
                           z3="14.66159"
                           zFract="0.87066282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09167"
                           xFract="0.42739577"
                           y3="3.9402"
                           yFract="0.89068156"
                           z3="8.46497"
                           zFract="0.50268318"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60777"
                           xFract="0.67464914"
                           y3="1.45224"
                           yFract="0.3282792"
                           z3="10.51504"
                           zFract="0.62442439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57617"
                           xFract="0.3355256"
                           y3="1.97064"
                           yFract="0.44546299"
                           z3="4.13367"
                           zFract="0.24547357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05067"
                           xFract="0.70692308"
                           y3="2.70271"
                           yFract="0.61094762"
                           z3="6.28244"
                           zFract="0.37307597"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10271"
                           xFract="0.83264946"
                           y3="3.72495"
                           yFract="0.84202482"
                           z3="16.80649"
                           zFract="0.99803541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67668"
                           xFract="0.50118402"
                           y3="3.26223"
                           yFract="0.73742672"
                           z3="2.08931"
                           zFract="0.12407144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.82386"
                           xFract="0.609349"
                           y3="2.23226"
                           yFract="0.50460242"
                           z3="12.70522"
                           zFract="0.75448588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1650"
                           xFract="0.93186473"
                           y3="2.76283"
                           yFract="0.62453798"
                           z3="14.77313"
                           zFract="0.8772865"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00791"
                           xFract="0.39631773"
                           y3="1.76071"
                           yFract="0.39800844"
                           z3="8.33335"
                           zFract="0.49486706"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27272"
                           xFract="0.62725327"
                           y3="3.34527"
                           yFract="0.75619803"
                           z3="10.49434"
                           zFract="0.62319514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77524"
                           xFract="0.8319438"
                           y3="4.2859"
                           yFract="0.96882741"
                           z3="4.21306"
                           zFract="0.25018806"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64972"
                           xFract="0.19841507"
                           y3="0.63015"
                           yFract="0.14244545"
                           z3="6.18592"
                           zFract="0.36734423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79047"
                           xFract="0.32588768"
                           y3="1.51419"
                           yFract="0.34228258"
                           z3="0.14803"
                           zFract="0.0087906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50995"
                           xFract="0.99311039"
                           y3="0.97519"
                           yFract="0.22044254"
                           z3="2.05774"
                           zFract="0.12219669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47534"
                           xFract="0.11204079"
                           y3="0.16798"
                           yFract="0.03797196"
                           z3="12.67401"
                           zFract="0.75263251"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8356"
                           xFract="0.42049922"
                           y3="0.54106"
                           yFract="0.12230693"
                           z3="14.60433"
                           zFract="0.86726249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39718"
                           xFract="0.92307586"
                           y3="4.01497"
                           yFract="0.90758386"
                           z3="8.58787"
                           zFract="0.50998146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03831"
                           xFract="0.14365431"
                           y3="1.20464"
                           yFract="0.27230869"
                           z3="10.54461"
                           zFract="0.62618037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10933"
                           xFract="0.84455701"
                           y3="2.08679"
                           yFract="0.47171923"
                           z3="4.25136"
                           zFract="0.25246246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53951"
                           xFract="0.21934368"
                           y3="2.87512"
                           yFract="0.6499203"
                           z3="6.22494"
                           zFract="0.36966139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.54083"
                           xFract="0.31474633"
                           y3="3.72149"
                           yFract="0.8412421"
                           z3="16.82879"
                           zFract="0.99935967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77881"
                           xFract="0.0342339"
                           y3="3.38387"
                           yFract="0.76492288"
                           z3="2.23332"
                           zFract="0.13262332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.68374"
                           xFract="0.12861242"
                           y3="2.32218"
                           yFract="0.52492827"
                           z3="12.57082"
                           zFract="0.74650468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59255"
                           xFract="0.435328"
                           y3="2.82528"
                           yFract="0.63865423"
                           z3="14.77455"
                           zFract="0.87737083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72338"
                           xFract="0.93216316"
                           y3="1.79833"
                           yFract="0.40651303"
                           z3="8.50191"
                           zFract="0.50487682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.01632"
                           xFract="0.19339116"
                           y3="3.47136"
                           yFract="0.78470015"
                           z3="10.4749"
                           zFract="0.62204072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.79079"
                           xFract="0.32049112"
                           y3="4.20526"
                           yFract="0.95059818"
                           z3="4.2816"
                           zFract="0.25425823"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32515"
                           xFract="0.70557799"
                           y3="0.48335"
                           yFract="0.10926192"
                           z3="6.32101"
                           zFract="0.37536641"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31242"
                           xFract="0.81263549"
                           y3="1.4526"
                           yFract="0.32836073"
                           z3="0.02894"
                           zFract="0.00171857"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00443"
                           xFract="0.52963643"
                           y3="1.21424"
                           yFract="0.2744792"
                           z3="2.0572"
                           zFract="0.12216462"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21724"
                           xFract="0.63434446"
                           y3="0.04001"
                           yFract="0.00904496"
                           z3="12.59674"
                           zFract="0.74804391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36176"
                           xFract="0.90368695"
                           y3="0.44068"
                           yFract="0.09961661"
                           z3="14.65449"
                           zFract="0.87024119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0933"
                           xFract="0.42615213"
                           y3="3.93202"
                           yFract="0.88883248"
                           z3="8.46969"
                           zFract="0.50296347"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60628"
                           xFract="0.67287117"
                           y3="1.43909"
                           yFract="0.32530664"
                           z3="10.51704"
                           zFract="0.62454316"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58086"
                           xFract="0.33583453"
                           y3="1.96525"
                           yFract="0.44424458"
                           z3="4.12999"
                           zFract="0.24525503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0399"
                           xFract="0.7046768"
                           y3="2.70149"
                           yFract="0.61067184"
                           z3="6.28577"
                           zFract="0.37327372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11833"
                           xFract="0.83714951"
                           y3="3.73771"
                           yFract="0.84490922"
                           z3="16.80982"
                           zFract="0.99823316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67984"
                           xFract="0.50166474"
                           y3="3.26101"
                           yFract="0.73715094"
                           z3="2.08502"
                           zFract="0.12381668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.8200"
                           xFract="0.60768463"
                           y3="2.22422"
                           yFract="0.50278498"
                           z3="12.70885"
                           zFract="0.75470144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1725"
                           xFract="0.934175"
                           y3="2.77028"
                           yFract="0.62622205"
                           z3="14.77201"
                           zFract="0.87721999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0045"
                           xFract="0.3938056"
                           y3="1.74439"
                           yFract="0.3943193"
                           z3="8.33693"
                           zFract="0.49507966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2765"
                           xFract="0.62860812"
                           y3="3.35071"
                           yFract="0.75742774"
                           z3="10.50192"
                           zFract="0.62364527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s2s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77882"
                           xFract="0.83195858"
                           y3="4.27983"
                           yFract="0.96745528"
                           z3="4.20304"
                           zFract="0.24959303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6411"
                           xFract="0.19847156"
                           y3="0.64558"
                           yFract="0.1459334"
                           z3="6.18984"
                           zFract="0.36757702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7908"
                           xFract="0.32588673"
                           y3="1.51361"
                           yFract="0.34215147"
                           z3="0.14495"
                           zFract="0.0086077"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50951"
                           xFract="0.99273717"
                           y3="0.97265"
                           yFract="0.21986837"
                           z3="2.04812"
                           zFract="0.12162541"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47175"
                           xFract="0.11126227"
                           y3="0.16731"
                           yFract="0.0378205"
                           z3="12.6851"
                           zFract="0.75329108"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84981"
                           xFract="0.42418524"
                           y3="0.54906"
                           yFract="0.12411533"
                           z3="14.58988"
                           zFract="0.8664044"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39591"
                           xFract="0.92160883"
                           y3="4.00419"
                           yFract="0.90514704"
                           z3="8.59183"
                           zFract="0.51021662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04158"
                           xFract="0.14333601"
                           y3="1.19616"
                           yFract="0.27039179"
                           z3="10.53951"
                           zFract="0.62587751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11628"
                           xFract="0.84559997"
                           y3="2.08398"
                           yFract="0.47108404"
                           z3="4.24622"
                           zFract="0.25215723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.54272"
                           xFract="0.2173488"
                           y3="2.86303"
                           yFract="0.64718736"
                           z3="6.23431"
                           zFract="0.37021782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5248"
                           xFract="0.31873326"
                           y3="3.7290"
                           yFract="0.84293974"
                           z3="16.82514"
                           zFract="0.99914292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77975"
                           xFract="0.03439234"
                           y3="3.3869"
                           yFract="0.76560781"
                           z3="2.21905"
                           zFract="0.13177591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.70349"
                           xFract="0.12430753"
                           y3="2.3183"
                           yFract="0.52405119"
                           z3="12.58122"
                           zFract="0.74712227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59581"
                           xFract="0.43782433"
                           y3="2.84172"
                           yFract="0.64237049"
                           z3="14.77117"
                           zFract="0.87717011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71603"
                           xFract="0.92997832"
                           y3="1.79173"
                           yFract="0.4050211"
                           z3="8.49805"
                           zFract="0.5046476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.03182"
                           xFract="0.19088124"
                           y3="3.4760"
                           yFract="0.78574902"
                           z3="10.48607"
                           zFract="0.62270404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.78668"
                           xFract="0.32175573"
                           y3="4.20933"
                           yFract="0.9515182"
                           z3="4.28696"
                           zFract="0.25457653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32848"
                           xFract="0.70500922"
                           y3="0.47255"
                           yFract="0.10682059"
                           z3="6.31531"
                           zFract="0.37502792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3195"
                           xFract="0.8146228"
                           y3="1.45792"
                           yFract="0.32956332"
                           z3="0.03044"
                           zFract="0.00180765"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00486"
                           xFract="0.53086895"
                           y3="1.2244"
                           yFract="0.27677587"
                           z3="2.05766"
                           zFract="0.12219194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19864"
                           xFract="0.63151362"
                           y3="0.04718"
                           yFract="0.01066574"
                           z3="12.60418"
                           zFract="0.74848573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36286"
                           xFract="0.904915"
                           y3="0.44964"
                           yFract="0.10164201"
                           z3="14.64866"
                           zFract="0.86989498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09477"
                           xFract="0.42510482"
                           y3="3.9253"
                           yFract="0.88731342"
                           z3="8.47289"
                           zFract="0.5031535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60488"
                           xFract="0.6709571"
                           y3="1.42458"
                           yFract="0.32202666"
                           z3="10.51942"
                           zFract="0.62468449"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5854"
                           xFract="0.336174"
                           y3="1.96039"
                           yFract="0.44314598"
                           z3="4.12644"
                           zFract="0.24504422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.02918"
                           xFract="0.70250247"
                           y3="2.70082"
                           yFract="0.61052038"
                           z3="6.28966"
                           zFract="0.37350472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13304"
                           xFract="0.84140699"
                           y3="3.7499"
                           yFract="0.84766477"
                           z3="16.81363"
                           zFract="0.99845941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68303"
                           xFract="0.50221916"
                           y3="3.26039"
                           yFract="0.73701079"
                           z3="2.08078"
                           zFract="0.12356489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.81672"
                           xFract="0.60618353"
                           y3="2.21662"
                           yFract="0.501067"
                           z3="12.71229"
                           zFract="0.75490573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17999"
                           xFract="0.93644376"
                           y3="2.77738"
                           yFract="0.62782701"
                           z3="14.77057"
                           zFract="0.87713448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00262"
                           xFract="0.39164386"
                           y3="1.72852"
                           yFract="0.39073189"
                           z3="8.34069"
                           zFract="0.49530294"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28093"
                           xFract="0.63016933"
                           y3="3.35685"
                           yFract="0.75881569"
                           z3="10.5101"
                           zFract="0.62413103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78232"
                           xFract="0.83188535"
                           y3="4.27312"
                           yFract="0.96593849"
                           z3="4.19306"
                           zFract="0.24900038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.63277"
                           xFract="0.19847518"
                           y3="0.66004"
                           yFract="0.14920208"
                           z3="6.19468"
                           zFract="0.36786444"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7906"
                           xFract="0.32583176"
                           y3="1.51347"
                           yFract="0.34211983"
                           z3="0.13989"
                           zFract="0.00830722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50906"
                           xFract="0.99245919"
                           y3="0.97097"
                           yFract="0.21948861"
                           z3="2.03934"
                           zFract="0.12110402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46938"
                           xFract="0.11054852"
                           y3="0.1651"
                           yFract="0.03732093"
                           z3="12.69487"
                           zFract="0.75387126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86374"
                           xFract="0.42786617"
                           y3="0.5575"
                           yFract="0.1260232"
                           z3="14.57705"
                           zFract="0.8656425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39529"
                           xFract="0.92026"
                           y3="3.99333"
                           yFract="0.90269214"
                           z3="8.59419"
                           zFract="0.51035677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04474"
                           xFract="0.14296566"
                           y3="1.18741"
                           yFract="0.26841385"
                           z3="10.53431"
                           zFract="0.62556872"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12322"
                           xFract="0.84653361"
                           y3="2.08022"
                           yFract="0.47023409"
                           z3="4.24094"
                           zFract="0.25184368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.54616"
                           xFract="0.21523091"
                           y3="2.85025"
                           yFract="0.64429844"
                           z3="6.24429"
                           zFract="0.37081047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50891"
                           xFract="0.32266679"
                           y3="3.73628"
                           yFract="0.84458539"
                           z3="16.82148"
                           zFract="0.99892557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78091"
                           xFract="0.03446251"
                           y3="3.38953"
                           yFract="0.76620233"
                           z3="2.2042"
                           zFract="0.13089406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.72338"
                           xFract="0.12000462"
                           y3="2.31468"
                           yFract="0.52323289"
                           z3="12.59223"
                           zFract="0.74777609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59876"
                           xFract="0.44010851"
                           y3="2.85682"
                           yFract="0.64578384"
                           z3="14.76799"
                           zFract="0.87698127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7082"
                           xFract="0.92772551"
                           y3="1.78536"
                           yFract="0.40358116"
                           z3="8.49309"
                           zFract="0.50435305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.04918"
                           xFract="0.18804902"
                           y3="3.48101"
                           yFract="0.78688153"
                           z3="10.49821"
                           zFract="0.62342496"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.78147"
                           xFract="0.32328088"
                           y3="4.2138"
                           yFract="0.95252865"
                           z3="4.29121"
                           zFract="0.25482891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33122"
                           xFract="0.70444362"
                           y3="0.4628"
                           yFract="0.1046166"
                           z3="6.31017"
                           zFract="0.37472269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.32654"
                           xFract="0.81662375"
                           y3="1.46343"
                           yFract="0.33080885"
                           z3="0.03102"
                           zFract="0.00184209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00588"
                           xFract="0.53208585"
                           y3="1.2334"
                           yFract="0.27881032"
                           z3="2.05973"
                           zFract="0.12231486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1792"
                           xFract="0.62850478"
                           y3="0.05423"
                           yFract="0.01225938"
                           z3="12.61082"
                           zFract="0.74888004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3643"
                           xFract="0.90638479"
                           y3="0.46015"
                           yFract="0.1040178"
                           z3="14.64424"
                           zFract="0.86963251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0961"
                           xFract="0.42423751"
                           y3="3.91993"
                           yFract="0.88609953"
                           z3="8.47468"
                           zFract="0.50325979"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60358"
                           xFract="0.66892812"
                           y3="1.40888"
                           yFract="0.31847767"
                           z3="10.52213"
                           zFract="0.62484542"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58976"
                           xFract="0.33654266"
                           y3="1.9561"
                           yFract="0.44217622"
                           z3="4.12302"
                           zFract="0.24484113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.01866"
                           xFract="0.70042608"
                           y3="2.70067"
                           yFract="0.61048647"
                           z3="6.29401"
                           zFract="0.37376304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14679"
                           xFract="0.84540306"
                           y3="3.76144"
                           yFract="0.85027339"
                           z3="16.81781"
                           zFract="0.99870763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68618"
                           xFract="0.50283582"
                           y3="3.26039"
                           yFract="0.73701079"
                           z3="2.07663"
                           zFract="0.12331845"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.8139"
                           xFract="0.60483804"
                           y3="2.2096"
                           yFract="0.49948013"
                           z3="12.71547"
                           zFract="0.75509457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1874"
                           xFract="0.93866182"
                           y3="2.78417"
                           yFract="0.62936189"
                           z3="14.76887"
                           zFract="0.87703353"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00226"
                           xFract="0.38984297"
                           y3="1.71321"
                           yFract="0.38727107"
                           z3="8.34463"
                           zFract="0.49553691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28583"
                           xFract="0.63188358"
                           y3="3.36353"
                           yFract="0.76032571"
                           z3="10.5189"
                           zFract="0.62465361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78578"
                           xFract="0.83173762"
                           y3="4.26582"
                           yFract="0.96428833"
                           z3="4.18319"
                           zFract="0.24841426"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.62481"
                           xFract="0.19841787"
                           y3="0.67332"
                           yFract="0.15220402"
                           z3="6.20027"
                           zFract="0.36819639"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79001"
                           xFract="0.32575694"
                           y3="1.51383"
                           yFract="0.34220121"
                           z3="0.13294"
                           zFract="0.0078945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50864"
                           xFract="0.99228542"
                           y3="0.97016"
                           yFract="0.21930551"
                           z3="2.03148"
                           zFract="0.12063726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46807"
                           xFract="0.10987388"
                           y3="0.1614"
                           yFract="0.03648455"
                           z3="12.70318"
                           zFract="0.75436474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87723"
                           xFract="0.43151183"
                           y3="0.56639"
                           yFract="0.12803278"
                           z3="14.56606"
                           zFract="0.86498987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3953"
                           xFract="0.9190266"
                           y3="3.9824"
                           yFract="0.90022142"
                           z3="8.59492"
                           zFract="0.51040012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04771"
                           xFract="0.1425502"
                           y3="1.17859"
                           yFract="0.26642009"
                           z3="10.52916"
                           zFract="0.62526289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13013"
                           xFract="0.84736417"
                           y3="2.0756"
                           yFract="0.46918974"
                           z3="4.23557"
                           zFract="0.25152479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.5499"
                           xFract="0.21299778"
                           y3="2.83697"
                           yFract="0.6412965"
                           z3="6.25475"
                           zFract="0.37143163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49321"
                           xFract="0.32653486"
                           y3="3.74331"
                           yFract="0.84617452"
                           z3="16.81782"
                           zFract="0.99870823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78216"
                           xFract="0.03446985"
                           y3="3.39176"
                           yFract="0.76670642"
                           z3="2.18896"
                           zFract="0.12998904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.74321"
                           xFract="0.11573945"
                           y3="2.31129"
                           yFract="0.52246657"
                           z3="12.60367"
                           zFract="0.74845544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60145"
                           xFract="0.44218357"
                           y3="2.87052"
                           yFract="0.64888072"
                           z3="14.76504"
                           zFract="0.87680609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69998"
                           xFract="0.92542235"
                           y3="1.77922"
                           yFract="0.40219321"
                           z3="8.48714"
                           zFract="0.50399972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.06807"
                           xFract="0.18494328"
                           y3="3.48625"
                           yFract="0.78806602"
                           z3="10.51115"
                           zFract="0.62419338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.77527"
                           xFract="0.32503262"
                           y3="4.21856"
                           yFract="0.95360465"
                           z3="4.29441"
                           zFract="0.25501894"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33328"
                           xFract="0.70386583"
                           y3="0.45412"
                           yFract="0.10265449"
                           z3="6.30557"
                           zFract="0.37444952"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33346"
                           xFract="0.81862608"
                           y3="1.46916"
                           yFract="0.33210412"
                           z3="0.03067"
                           zFract="0.00182131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00748"
                           xFract="0.53327841"
                           y3="1.24118"
                           yFract="0.28056898"
                           z3="2.06332"
                           zFract="0.12252805"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15918"
                           xFract="0.62534623"
                           y3="0.06096"
                           yFract="0.0137807"
                           z3="12.61654"
                           zFract="0.74921971"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3661"
                           xFract="0.90809347"
                           y3="0.47215"
                           yFract="0.1067304"
                           z3="14.64131"
                           zFract="0.86945851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0973"
                           xFract="0.42353467"
                           y3="3.91579"
                           yFract="0.88516369"
                           z3="8.47523"
                           zFract="0.50329246"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60236"
                           xFract="0.66680289"
                           y3="1.39219"
                           yFract="0.3147049"
                           z3="10.52512"
                           zFract="0.62502298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59391"
                           xFract="0.33694141"
                           y3="1.95244"
                           yFract="0.44134888"
                           z3="4.11974"
                           zFract="0.24464635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.00849"
                           xFract="0.69847245"
                           y3="2.7010"
                           yFract="0.61056106"
                           z3="6.29872"
                           zFract="0.37404274"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15954"
                           xFract="0.84912086"
                           y3="3.77225"
                           yFract="0.85271699"
                           z3="16.82224"
                           zFract="0.9989707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68922"
                           xFract="0.50350102"
                           y3="3.26101"
                           yFract="0.73715094"
                           z3="2.07259"
                           zFract="0.12307854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.81143"
                           xFract="0.60364244"
                           y3="2.2033"
                           yFract="0.49805601"
                           z3="12.71832"
                           zFract="0.75526381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19466"
                           xFract="0.94082225"
                           y3="2.79071"
                           yFract="0.63084026"
                           z3="14.76699"
                           zFract="0.87692188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00336"
                           xFract="0.38840249"
                           y3="1.69856"
                           yFract="0.38395944"
                           z3="8.34879"
                           zFract="0.49578395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29103"
                           xFract="0.63370065"
                           y3="3.3706"
                           yFract="0.76192388"
                           z3="10.5283"
                           zFract="0.62521182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.304">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78924"
                           xFract="0.83152885"
                           y3="4.25798"
                           yFract="0.9625161"
                           z3="4.17348"
                           zFract="0.24783764"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6173"
                           xFract="0.19829154"
                           y3="0.68521"
                           yFract="0.15489175"
                           z3="6.20649"
                           zFract="0.36856576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78917"
                           xFract="0.32569309"
                           y3="1.51472"
                           yFract="0.34240239"
                           z3="0.12418"
                           zFract="0.0073743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50827"
                           xFract="0.99222316"
                           y3="0.97025"
                           yFract="0.21932585"
                           z3="2.02461"
                           zFract="0.1202293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46766"
                           xFract="0.10921267"
                           y3="0.15626"
                           yFract="0.03532265"
                           z3="12.70993"
                           zFract="0.75476558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89012"
                           xFract="0.43508977"
                           y3="0.57572"
                           yFract="0.13014183"
                           z3="14.5571"
                           zFract="0.86445779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39587"
                           xFract="0.91789717"
                           y3="3.97142"
                           yFract="0.89773939"
                           z3="8.59407"
                           zFract="0.51034964"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05041"
                           xFract="0.14209545"
                           y3="1.16989"
                           yFract="0.26445346"
                           z3="10.52419"
                           zFract="0.62496775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1370"
                           xFract="0.84810213"
                           y3="2.07023"
                           yFract="0.46797585"
                           z3="4.23019"
                           zFract="0.2512053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.55402"
                           xFract="0.21065974"
                           y3="2.82342"
                           yFract="0.63823352"
                           z3="6.26554"
                           zFract="0.37207238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47777"
                           xFract="0.33032717"
                           y3="3.75012"
                           yFract="0.84771392"
                           z3="16.81414"
                           zFract="0.99848969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78341"
                           xFract="0.03443537"
                           y3="3.39362"
                           yFract="0.76712687"
                           z3="2.17351"
                           zFract="0.12907156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.76278"
                           xFract="0.11154552"
                           y3="2.30808"
                           yFract="0.52174095"
                           z3="12.61536"
                           zFract="0.74914964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60393"
                           xFract="0.44405249"
                           y3="2.88276"
                           yFract="0.65164757"
                           z3="14.76231"
                           zFract="0.87664397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69145"
                           xFract="0.92308224"
                           y3="1.77329"
                           yFract="0.40085274"
                           z3="8.48032"
                           zFract="0.50359472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.08815"
                           xFract="0.18161474"
                           y3="3.49158"
                           yFract="0.78927086"
                           z3="10.52472"
                           zFract="0.62499922"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.76817"
                           xFract="0.32697525"
                           y3="4.22345"
                           yFract="0.95471003"
                           z3="4.29662"
                           zFract="0.25515018"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33459"
                           xFract="0.70326103"
                           y3="0.4465"
                           yFract="0.10093199"
                           z3="6.30151"
                           zFract="0.37420842"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34019"
                           xFract="0.82062172"
                           y3="1.47516"
                           yFract="0.33346042"
                           z3="0.02938"
                           zFract="0.0017447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00959"
                           xFract="0.5344284"
                           y3="1.2477"
                           yFract="0.28204283"
                           z3="2.06827"
                           zFract="0.122822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13886"
                           xFract="0.62207357"
                           y3="0.0672"
                           yFract="0.01519124"
                           z3="12.62125"
                           zFract="0.74949941"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3683"
                           xFract="0.91004321"
                           y3="0.48559"
                           yFract="0.10976851"
                           z3="14.63993"
                           zFract="0.86937656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09839"
                           xFract="0.42297882"
                           y3="3.91276"
                           yFract="0.88447875"
                           z3="8.47471"
                           zFract="0.50326158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60121"
                           xFract="0.66460095"
                           y3="1.3747"
                           yFract="0.31075129"
                           z3="10.52832"
                           zFract="0.62521301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59782"
                           xFract="0.33736325"
                           y3="1.9494"
                           yFract="0.44066169"
                           z3="4.11661"
                           zFract="0.24446048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9988"
                           xFract="0.69666477"
                           y3="2.70179"
                           yFract="0.61073964"
                           z3="6.3037"
                           zFract="0.37433847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17124"
                           xFract="0.85254269"
                           y3="3.78226"
                           yFract="0.85497975"
                           z3="16.82678"
                           zFract="0.99924031"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6921"
                           xFract="0.50420271"
                           y3="3.26223"
                           yFract="0.73742673"
                           z3="2.06868"
                           zFract="0.12284635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.80918"
                           xFract="0.60258711"
                           y3="2.19786"
                           yFract="0.4968263"
                           z3="12.72078"
                           zFract="0.75540989"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20169"
                           xFract="0.94291506"
                           y3="2.79705"
                           yFract="0.63227341"
                           z3="14.76503"
                           zFract="0.87680549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00585"
                           xFract="0.38731776"
                           y3="1.68465"
                           yFract="0.38081509"
                           z3="8.35319"
                           zFract="0.49604524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29634"
                           xFract="0.63556863"
                           y3="3.37793"
                           yFract="0.76358083"
                           z3="10.53828"
                           zFract="0.62580447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79273"
                           xFract="0.83126944"
                           y3="4.24964"
                           yFract="0.96063084"
                           z3="4.1640"
                           zFract="0.24727468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.61031"
                           xFract="0.19808956"
                           y3="0.69553"
                           yFract="0.15722458"
                           z3="6.21316"
                           zFract="0.36896185"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7882"
                           xFract="0.32566822"
                           y3="1.51618"
                           yFract="0.34273242"
                           z3="0.11377"
                           zFract="0.00675611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50797"
                           xFract="0.99227519"
                           y3="0.97123"
                           yFract="0.21954738"
                           z3="2.01877"
                           zFract="0.11988249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46797"
                           xFract="0.10853869"
                           y3="0.14976"
                           yFract="0.03385333"
                           z3="12.71509"
                           zFract="0.755072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90227"
                           xFract="0.43857256"
                           y3="0.58549"
                           yFract="0.13235034"
                           z3="14.55035"
                           zFract="0.86405695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39695"
                           xFract="0.91686758"
                           y3="3.96044"
                           yFract="0.89525736"
                           z3="8.59166"
                           zFract="0.51020653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05277"
                           xFract="0.14160917"
                           y3="1.1615"
                           yFract="0.2625569"
                           z3="10.51953"
                           zFract="0.62469102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14383"
                           xFract="0.84876331"
                           y3="2.06425"
                           yFract="0.46662408"
                           z3="4.22485"
                           zFract="0.25088819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.55857"
                           xFract="0.20822621"
                           y3="2.80977"
                           yFract="0.63514794"
                           z3="6.27653"
                           zFract="0.37272501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46267"
                           xFract="0.33402805"
                           y3="3.75671"
                           yFract="0.8492036"
                           z3="16.81044"
                           zFract="0.99826997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78456"
                           xFract="0.03437639"
                           y3="3.39509"
                           yFract="0.76745916"
                           z3="2.15804"
                           zFract="0.12815289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.78188"
                           xFract="0.10745716"
                           y3="2.30499"
                           yFract="0.52104245"
                           z3="12.62714"
                           zFract="0.74984918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60628"
                           xFract="0.44572982"
                           y3="2.89353"
                           yFract="0.65408213"
                           z3="14.75979"
                           zFract="0.87649432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68269"
                           xFract="0.92072197"
                           y3="1.76758"
                           yFract="0.39956199"
                           z3="8.47275"
                           zFract="0.50314518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.10912"
                           xFract="0.17810633"
                           y3="3.49686"
                           yFract="0.7904644"
                           z3="10.53874"
                           zFract="0.62583179"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.76029"
                           xFract="0.32907509"
                           y3="4.22838"
                           yFract="0.95582446"
                           z3="4.29794"
                           zFract="0.25522856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33508"
                           xFract="0.70261551"
                           y3="0.43994"
                           yFract="0.0994491"
                           z3="6.29795"
                           zFract="0.37399701"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34667"
                           xFract="0.82260234"
                           y3="1.48146"
                           yFract="0.33488454"
                           z3="0.02717"
                           zFract="0.00161346"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01218"
                           xFract="0.53552994"
                           y3="1.25296"
                           yFract="0.28323185"
                           z3="2.07442"
                           zFract="0.12318721"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11848"
                           xFract="0.61871569"
                           y3="0.07279"
                           yFract="0.01645486"
                           z3="12.62487"
                           zFract="0.74971438"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37093"
                           xFract="0.91222632"
                           y3="0.50035"
                           yFract="0.113105"
                           z3="14.64009"
                           zFract="0.86938606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09939"
                           xFract="0.42255135"
                           y3="3.91071"
                           yFract="0.88401535"
                           z3="8.47332"
                           zFract="0.50317903"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.60013"
                           xFract="0.66234377"
                           y3="1.3566"
                           yFract="0.30665979"
                           z3="10.53166"
                           zFract="0.62541135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60145"
                           xFract="0.33780375"
                           y3="1.94701"
                           yFract="0.44012143"
                           z3="4.11363"
                           zFract="0.24428351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98972"
                           xFract="0.69502399"
                           y3="2.7030"
                           yFract="0.61101316"
                           z3="6.30883"
                           zFract="0.37464311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18187"
                           xFract="0.85565672"
                           y3="3.7914"
                           yFract="0.85704585"
                           z3="16.83131"
                           zFract="0.99950932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69479"
                           xFract="0.50493276"
                           y3="3.26403"
                           yFract="0.73783362"
                           z3="2.06492"
                           zFract="0.12262306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.80704"
                           xFract="0.60166069"
                           y3="2.19337"
                           yFract="0.49581134"
                           z3="12.72278"
                           zFract="0.75552866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20842"
                           xFract="0.9449367"
                           y3="2.80328"
                           yFract="0.63368171"
                           z3="14.76305"
                           zFract="0.87668791"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00965"
                           xFract="0.38658669"
                           y3="1.6716"
                           yFract="0.37786514"
                           z3="8.35783"
                           zFract="0.49632078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30161"
                           xFract="0.63744122"
                           y3="3.38537"
                           yFract="0.76526264"
                           z3="10.54878"
                           zFract="0.626428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79629"
                           xFract="0.83097513"
                           y3="4.24087"
                           yFract="0.95864839"
                           z3="4.15482"
                           zFract="0.24672954"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6039"
                           xFract="0.19780786"
                           y3="0.70414"
                           yFract="0.15917087"
                           z3="6.22014"
                           zFract="0.36937635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78726"
                           xFract="0.3257159"
                           y3="1.51823"
                           yFract="0.34319582"
                           z3="0.10186"
                           zFract="0.00604885"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.5078"
                           xFract="0.9924544"
                           y3="0.97311"
                           yFract="0.21997236"
                           z3="2.0140"
                           zFract="0.11959923"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46884"
                           xFract="0.10783193"
                           y3="0.1420"
                           yFract="0.03209918"
                           z3="12.71867"
                           zFract="0.75528459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91352"
                           xFract="0.44192777"
                           y3="0.59569"
                           yFract="0.13465605"
                           z3="14.54597"
                           zFract="0.86379685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39847"
                           xFract="0.91592639"
                           y3="3.94948"
                           yFract="0.89277986"
                           z3="8.58776"
                           zFract="0.50997493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05472"
                           xFract="0.14109914"
                           y3="1.15361"
                           yFract="0.26077337"
                           z3="10.51526"
                           zFract="0.62443745"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15062"
                           xFract="0.84935902"
                           y3="2.05776"
                           yFract="0.46515702"
                           z3="4.21961"
                           zFract="0.25057702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.56361"
                           xFract="0.20571146"
                           y3="2.79625"
                           yFract="0.63209174"
                           z3="6.28757"
                           zFract="0.37338061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44796"
                           xFract="0.33763111"
                           y3="3.76311"
                           yFract="0.85065032"
                           z3="16.80671"
                           zFract="0.99804847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78553"
                           xFract="0.0343097"
                           y3="3.39618"
                           yFract="0.76770556"
                           z3="2.14271"
                           zFract="0.12724254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.80033"
                           xFract="0.10350284"
                           y3="2.30196"
                           yFract="0.52035752"
                           z3="12.63884"
                           zFract="0.75054398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60854"
                           xFract="0.44722338"
                           y3="2.90283"
                           yFract="0.65618439"
                           z3="14.75745"
                           zFract="0.87635536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6738"
                           xFract="0.91835659"
                           y3="1.76205"
                           yFract="0.39831193"
                           z3="8.46456"
                           zFract="0.50265883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.13066"
                           xFract="0.17446146"
                           y3="3.50192"
                           yFract="0.79160821"
                           z3="10.55303"
                           zFract="0.62668038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.75174"
                           xFract="0.33129479"
                           y3="4.23321"
                           yFract="0.95691628"
                           z3="4.29843"
                           zFract="0.25525766"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3347"
                           xFract="0.70191383"
                           y3="0.43439"
                           yFract="0.09819453"
                           z3="6.29486"
                           zFract="0.37381352"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35282"
                           xFract="0.82455226"
                           y3="1.48806"
                           yFract="0.33637647"
                           z3="0.02408"
                           zFract="0.00142997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01516"
                           xFract="0.53656429"
                           y3="1.25695"
                           yFract="0.28413379"
                           z3="2.08157"
                           zFract="0.1236118"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09832"
                           xFract="0.61531159"
                           y3="0.07759"
                           yFract="0.01753989"
                           z3="12.62737"
                           zFract="0.74986284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37402"
                           xFract="0.91463851"
                           y3="0.51634"
                           yFract="0.11671954"
                           z3="14.64178"
                           zFract="0.86948642"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10033"
                           xFract="0.42222944"
                           y3="3.90949"
                           yFract="0.88373957"
                           z3="8.47125"
                           zFract="0.50305611"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59911"
                           xFract="0.660052"
                           y3="1.33809"
                           yFract="0.30247561"
                           z3="10.53507"
                           zFract="0.62561385"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60479"
                           xFract="0.33825981"
                           y3="1.94526"
                           yFract="0.43972585"
                           z3="4.11085"
                           zFract="0.24411842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98133"
                           xFract="0.6935601"
                           y3="2.70458"
                           yFract="0.61137032"
                           z3="6.31404"
                           zFract="0.3749525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19142"
                           xFract="0.85845534"
                           y3="3.79962"
                           yFract="0.85890398"
                           z3="16.8357"
                           zFract="0.99977001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69723"
                           xFract="0.50567491"
                           y3="3.26637"
                           yFract="0.73836257"
                           z3="2.06131"
                           zFract="0.12240869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.80487"
                           xFract="0.60084934"
                           y3="2.18995"
                           yFract="0.49503825"
                           z3="12.72429"
                           zFract="0.75561833"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21477"
                           xFract="0.9468783"
                           y3="2.80946"
                           yFract="0.6350787"
                           z3="14.76116"
                           zFract="0.87657568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01467"
                           xFract="0.38619731"
                           y3="1.65946"
                           yFract="0.37512089"
                           z3="8.36275"
                           zFract="0.49661295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30671"
                           xFract="0.6392794"
                           y3="3.3928"
                           yFract="0.76694219"
                           z3="10.55972"
                           zFract="0.62707766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s11;s1s3s12s20s25;s5s6s13s14s21s24;s6s14s22s27s29;s2s7s8s15s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79998"
                           xFract="0.83066219"
                           y3="4.23171"
                           yFract="0.95657777"
                           z3="4.1460"
                           zFract="0.24620577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59814"
                           xFract="0.19744204"
                           y3="0.71088"
                           yFract="0.16069444"
                           z3="6.22729"
                           zFract="0.36980095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78646"
                           xFract="0.32585654"
                           y3="1.52086"
                           yFract="0.34379033"
                           z3="0.08864"
                           zFract="0.00526379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50777"
                           xFract="0.99276274"
                           y3="0.97589"
                           yFract="0.22060077"
                           z3="2.01028"
                           zFract="0.11937832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47009"
                           xFract="0.10706958"
                           y3="0.13309"
                           yFract="0.03008508"
                           z3="12.72073"
                           zFract="0.75540693"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92375"
                           xFract="0.44512964"
                           y3="0.6063"
                           yFract="0.13705444"
                           z3="14.54405"
                           zFract="0.86368283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40037"
                           xFract="0.9150641"
                           y3="3.93856"
                           yFract="0.89031139"
                           z3="8.58245"
                           zFract="0.5096596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05619"
                           xFract="0.14056975"
                           y3="1.14638"
                           yFract="0.25913903"
                           z3="10.51145"
                           zFract="0.6242112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15737"
                           xFract="0.84990169"
                           y3="2.05087"
                           yFract="0.46359953"
                           z3="4.21453"
                           zFract="0.25027535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.56916"
                           xFract="0.20313077"
                           y3="2.78303"
                           yFract="0.62910336"
                           z3="6.29855"
                           zFract="0.37403265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43371"
                           xFract="0.34112265"
                           y3="3.76932"
                           yFract="0.85205409"
                           z3="16.80297"
                           zFract="0.99782638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78624"
                           xFract="0.03425321"
                           y3="3.39691"
                           yFract="0.76787057"
                           z3="2.12765"
                           zFract="0.12634822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.81794"
                           xFract="0.09971182"
                           y3="2.29892"
                           yFract="0.51967032"
                           z3="12.65032"
                           zFract="0.7512257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61081"
                           xFract="0.4485584"
                           y3="2.91071"
                           yFract="0.65796567"
                           z3="14.75527"
                           zFract="0.8762259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66487"
                           xFract="0.91600373"
                           y3="1.7567"
                           yFract="0.39710256"
                           z3="8.4559"
                           zFract="0.50214456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.15249"
                           xFract="0.17072139"
                           y3="3.50664"
                           yFract="0.79267516"
                           z3="10.56741"
                           zFract="0.62753432"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.74266"
                           xFract="0.33359677"
                           y3="4.23785"
                           yFract="0.95796516"
                           z3="4.29819"
                           zFract="0.25524341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3334"
                           xFract="0.70114508"
                           y3="0.42984"
                           yFract="0.097166"
                           z3="6.29219"
                           zFract="0.37365496"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35858"
                           xFract="0.82646426"
                           y3="1.4950"
                           yFract="0.33794525"
                           z3="0.02014"
                           zFract="0.00119599"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01845"
                           xFract="0.53751805"
                           y3="1.25969"
                           yFract="0.28475317"
                           z3="2.08951"
                           zFract="0.12408331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07862"
                           xFract="0.61189017"
                           y3="0.08144"
                           yFract="0.01841018"
                           z3="12.62873"
                           zFract="0.7499436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37758"
                           xFract="0.91726477"
                           y3="0.53341"
                           yFract="0.12057821"
                           z3="14.64491"
                           zFract="0.86967229"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10122"
                           xFract="0.42199531"
                           y3="3.90896"
                           yFract="0.88361976"
                           z3="8.4687"
                           zFract="0.50290468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59816"
                           xFract="0.65774793"
                           y3="1.31935"
                           yFract="0.29823943"
                           z3="10.53845"
                           zFract="0.62581457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60781"
                           xFract="0.33872443"
                           y3="1.94414"
                           yFract="0.43947267"
                           z3="4.10827"
                           zFract="0.24396521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9737"
                           xFract="0.6922823"
                           y3="2.70649"
                           yFract="0.61180207"
                           z3="6.31923"
                           zFract="0.3752607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19987"
                           xFract="0.86093464"
                           y3="3.80692"
                           yFract="0.86055415"
                           z3="0.00026"
                           zFract="0.00001544"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69942"
                           xFract="0.50642462"
                           y3="3.26921"
                           yFract="0.73900456"
                           z3="2.05787"
                           zFract="0.12220441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.80255"
                           xFract="0.60013407"
                           y3="2.18764"
                           yFract="0.49451607"
                           z3="12.72526"
                           zFract="0.75567593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22066"
                           xFract="0.94873777"
                           y3="2.81571"
                           yFract="0.63649151"
                           z3="14.75943"
                           zFract="0.87647294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02081"
                           xFract="0.38613794"
                           y3="1.6483"
                           yFract="0.37259818"
                           z3="8.36795"
                           zFract="0.49692175"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31152"
                           xFract="0.64104385"
                           y3="3.40008"
                           yFract="0.76858783"
                           z3="10.57101"
                           zFract="0.62774811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s3s19;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80384"
                           xFract="0.83034636"
                           y3="4.22223"
                           yFract="0.95443482"
                           z3="4.13761"
                           zFract="0.24570754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59307"
                           xFract="0.1969909"
                           y3="0.71567"
                           yFract="0.16177722"
                           z3="6.23446"
                           zFract="0.37022673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78592"
                           xFract="0.32611364"
                           y3="1.52407"
                           yFract="0.34451595"
                           z3="0.07429"
                           zFract="0.00441163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50794"
                           xFract="0.99321195"
                           y3="0.97957"
                           yFract="0.22143264"
                           z3="2.00761"
                           zFract="0.11921977"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47155"
                           xFract="0.10623306"
                           y3="0.12316"
                           yFract="0.0278404"
                           z3="12.72138"
                           zFract="0.75544553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93286"
                           xFract="0.44815747"
                           y3="0.61731"
                           yFract="0.13954325"
                           z3="14.54468"
                           zFract="0.86372024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40258"
                           xFract="0.91427268"
                           y3="3.92773"
                           yFract="0.88786327"
                           z3="8.57584"
                           zFract="0.50926707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05712"
                           xFract="0.14002619"
                           y3="1.13996"
                           yFract="0.25768779"
                           z3="10.50816"
                           zFract="0.62401583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16409"
                           xFract="0.85040571"
                           y3="2.04369"
                           yFract="0.4619765"
                           z3="4.20964"
                           zFract="0.24998496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.57525"
                           xFract="0.20049863"
                           y3="2.77029"
                           yFract="0.62622349"
                           z3="6.30932"
                           zFract="0.37467221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41998"
                           xFract="0.34449656"
                           y3="3.77539"
                           yFract="0.85342622"
                           z3="16.79921"
                           zFract="0.99760309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78663"
                           xFract="0.03421755"
                           y3="3.39727"
                           yFract="0.76795195"
                           z3="2.11302"
                           zFract="0.12547943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.83456"
                           xFract="0.09610557"
                           y3="2.2958"
                           yFract="0.51896504"
                           z3="12.66143"
                           zFract="0.75188546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61313"
                           xFract="0.4497495"
                           y3="2.91723"
                           yFract="0.65943951"
                           z3="14.75321"
                           zFract="0.87610357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65599"
                           xFract="0.9136776"
                           y3="1.7515"
                           yFract="0.3959271"
                           z3="8.44689"
                           zFract="0.50160952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.17435"
                           xFract="0.16691894"
                           y3="3.51086"
                           yFract="0.79362909"
                           z3="10.58173"
                           zFract="0.6283847"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.73314"
                           xFract="0.33595211"
                           y3="4.2422"
                           yFract="0.95894847"
                           z3="4.29729"
                           zFract="0.25518996"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33116"
                           xFract="0.70029854"
                           y3="0.42623"
                           yFract="0.09634996"
                           z3="6.28989"
                           zFract="0.37351838"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36392"
                           xFract="0.82833133"
                           y3="1.50227"
                           yFract="0.33958864"
                           z3="0.01543"
                           zFract="0.00091629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02197"
                           xFract="0.53837668"
                           y3="1.26119"
                           yFract="0.28509225"
                           z3="2.09804"
                           zFract="0.12458986"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0596"
                           xFract="0.6084832"
                           y3="0.08424"
                           yFract="0.01904311"
                           z3="12.62897"
                           zFract="0.74995786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38164"
                           xFract="0.92009516"
                           y3="0.55142"
                           yFract="0.12464937"
                           z3="14.64939"
                           zFract="0.86993833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10209"
                           xFract="0.42182839"
                           y3="3.90899"
                           yFract="0.88362655"
                           z3="8.46583"
                           zFract="0.50273425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59726"
                           xFract="0.65545026"
                           y3="1.30058"
                           yFract="0.29399648"
                           z3="10.54173"
                           zFract="0.62600934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61049"
                           xFract="0.33919144"
                           y3="1.94363"
                           yFract="0.43935739"
                           z3="4.10594"
                           zFract="0.24382685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9669"
                           xFract="0.69120088"
                           y3="2.7087"
                           yFract="0.61230164"
                           z3="6.32432"
                           zFract="0.37556297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20722"
                           xFract="0.86309009"
                           y3="3.81326"
                           yFract="0.8619873"
                           z3="0.00403"
                           zFract="0.00023932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70132"
                           xFract="0.5071673"
                           y3="3.27249"
                           yFract="0.739746"
                           z3="2.0546"
                           zFract="0.12201022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.79998"
                           xFract="0.59950098"
                           y3="2.18649"
                           yFract="0.49425611"
                           z3="12.72566"
                           zFract="0.75569969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22604"
                           xFract="0.95051208"
                           y3="2.82209"
                           yFract="0.63793371"
                           z3="14.75797"
                           zFract="0.87638624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02797"
                           xFract="0.38639468"
                           y3="1.63817"
                           yFract="0.3703083"
                           z3="8.37345"
                           zFract="0.49724836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31595"
                           xFract="0.64270565"
                           y3="3.40711"
                           yFract="0.77017696"
                           z3="10.58257"
                           zFract="0.62843458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s8s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s19;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80791"
                           xFract="0.83004113"
                           y3="4.21248"
                           yFract="0.95223083"
                           z3="4.12969"
                           zFract="0.24523722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58874"
                           xFract="0.19645406"
                           y3="0.71842"
                           yFract="0.16239886"
                           z3="6.24153"
                           zFract="0.37064657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78574"
                           xFract="0.32650338"
                           y3="1.52783"
                           yFract="0.3453659"
                           z3="0.0590"
                           zFract="0.00350365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50835"
                           xFract="0.99380535"
                           y3="0.98411"
                           yFract="0.2224589"
                           z3="2.00594"
                           zFract="0.1191206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47308"
                           xFract="0.10530965"
                           y3="0.11234"
                           yFract="0.02539454"
                           z3="12.72076"
                           zFract="0.75540871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94076"
                           xFract="0.45099137"
                           y3="0.6287"
                           yFract="0.14211796"
                           z3="14.54788"
                           zFract="0.86391027"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40502"
                           xFract="0.91354098"
                           y3="3.91703"
                           yFract="0.88544454"
                           z3="8.56806"
                           zFract="0.50880507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05745"
                           xFract="0.13947367"
                           y3="1.1345"
                           yFract="0.25645356"
                           z3="10.50542"
                           zFract="0.62385311"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1708"
                           xFract="0.85088743"
                           y3="2.03633"
                           yFract="0.46031277"
                           z3="4.2050"
                           zFract="0.24970942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.58189"
                           xFract="0.19783114"
                           y3="2.75819"
                           yFract="0.62348828"
                           z3="6.31978"
                           zFract="0.37529337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40682"
                           xFract="0.3477442"
                           y3="3.78133"
                           yFract="0.85476896"
                           z3="16.79545"
                           zFract="0.99737981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78663"
                           xFract="0.03421981"
                           y3="3.39729"
                           yFract="0.76795647"
                           z3="2.09895"
                           zFract="0.1246439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.85004"
                           xFract="0.09270554"
                           y3="2.29253"
                           yFract="0.51822585"
                           z3="12.67204"
                           zFract="0.75251552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61556"
                           xFract="0.45082085"
                           y3="2.9225"
                           yFract="0.6606308"
                           z3="14.75124"
                           zFract="0.87598659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64726"
                           xFract="0.91139554"
                           y3="1.74643"
                           yFract="0.39478103"
                           z3="8.43768"
                           zFract="0.50106259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.19601"
                           xFract="0.16308444"
                           y3="3.51445"
                           yFract="0.7944406"
                           z3="10.59581"
                           zFract="0.62922083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.72329"
                           xFract="0.33832797"
                           y3="4.24616"
                           yFract="0.95984363"
                           z3="4.29582"
                           zFract="0.25510267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32798"
                           xFract="0.69937084"
                           y3="0.42353"
                           yFract="0.09573962"
                           z3="6.28791"
                           zFract="0.3734008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36878"
                           xFract="0.83014287"
                           y3="1.50988"
                           yFract="0.34130888"
                           z3="0.01002"
                           zFract="0.00059503"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02562"
                           xFract="0.53912738"
                           y3="1.26151"
                           yFract="0.28516458"
                           z3="2.10694"
                           zFract="0.12511838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04145"
                           xFract="0.60511656"
                           y3="0.08589"
                           yFract="0.01941609"
                           z3="12.62814"
                           zFract="0.74990857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3862"
                           xFract="0.92311046"
                           y3="0.5702"
                           yFract="0.12889459"
                           z3="14.65509"
                           zFract="0.87027682"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10296"
                           xFract="0.42170893"
                           y3="3.90944"
                           yFract="0.88372827"
                           z3="8.46282"
                           zFract="0.5025555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59642"
                           xFract="0.65317677"
                           y3="1.28192"
                           yFract="0.28977839"
                           z3="10.54482"
                           zFract="0.62619284"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61283"
                           xFract="0.33965744"
                           y3="1.9437"
                           yFract="0.43937321"
                           z3="4.10389"
                           zFract="0.24370511"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.96093"
                           xFract="0.69031021"
                           y3="2.71116"
                           yFract="0.61285772"
                           z3="6.32925"
                           zFract="0.37585573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21349"
                           xFract="0.864929"
                           y3="3.81867"
                           yFract="0.86321024"
                           z3="0.00735"
                           zFract="0.00043647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70295"
                           xFract="0.50790233"
                           y3="3.27617"
                           yFract="0.74057786"
                           z3="2.0515"
                           zFract="0.12182613"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.79704"
                           xFract="0.59892882"
                           y3="2.18652"
                           yFract="0.4942629"
                           z3="12.72548"
                           zFract="0.755689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23084"
                           xFract="0.95219885"
                           y3="2.8287"
                           yFract="0.6394279"
                           z3="14.75684"
                           zFract="0.87631914"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03602"
                           xFract="0.38694657"
                           y3="1.62911"
                           yFract="0.36826029"
                           z3="8.37924"
                           zFract="0.49759219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31993"
                           xFract="0.64424094"
                           y3="3.4138"
                           yFract="0.77168924"
                           z3="10.59426"
                           zFract="0.62912878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s19;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s22s29;s2s7s8s15s23s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81225"
                           xFract="0.82976502"
                           y3="4.20252"
                           yFract="0.94997938"
                           z3="4.1223"
                           zFract="0.24479837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58518"
                           xFract="0.195834"
                           y3="0.7191"
                           yFract="0.16255257"
                           z3="6.24841"
                           zFract="0.37105514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78599"
                           xFract="0.3270372"
                           y3="1.53212"
                           yFract="0.34633566"
                           z3="0.04295"
                           zFract="0.00255054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50903"
                           xFract="0.99454993"
                           y3="0.98952"
                           yFract="0.22368183"
                           z3="2.00523"
                           zFract="0.11907844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47451"
                           xFract="0.10428754"
                           y3="0.10082"
                           yFract="0.02279045"
                           z3="12.71905"
                           zFract="0.75530716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94741"
                           xFract="0.45361786"
                           y3="0.64042"
                           yFract="0.14476727"
                           z3="14.5536"
                           zFract="0.86424995"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.40763"
                           xFract="0.91286177"
                           y3="3.9065"
                           yFract="0.88306424"
                           z3="8.55923"
                           zFract="0.50828071"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05714"
                           xFract="0.13891567"
                           y3="1.1301"
                           yFract="0.25545894"
                           z3="10.50323"
                           zFract="0.62372306"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17752"
                           xFract="0.85135867"
                           y3="2.02886"
                           yFract="0.45862418"
                           z3="4.20063"
                           zFract="0.24944991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.58908"
                           xFract="0.19514302"
                           y3="2.74686"
                           yFract="0.62092714"
                           z3="6.3298"
                           zFract="0.37588839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39429"
                           xFract="0.35085719"
                           y3="3.78717"
                           yFract="0.85608909"
                           z3="16.79169"
                           zFract="0.99715652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78621"
                           xFract="0.03426474"
                           y3="3.39696"
                           yFract="0.76788187"
                           z3="2.08554"
                           zFract="0.12384756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86425"
                           xFract="0.08952814"
                           y3="2.28903"
                           yFract="0.51743468"
                           z3="12.68204"
                           zFract="0.75310936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61816"
                           xFract="0.4517955"
                           y3="2.92662"
                           yFract="0.66156212"
                           z3="14.74931"
                           zFract="0.87587198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63876"
                           xFract="0.9091698"
                           y3="1.74146"
                           yFract="0.39365756"
                           z3="8.42839"
                           zFract="0.50051091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.21723"
                           xFract="0.15924791"
                           y3="3.51726"
                           yFract="0.7950758"
                           z3="10.60951"
                           zFract="0.63003439"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.71323"
                           xFract="0.34069521"
                           y3="4.24968"
                           yFract="0.96063933"
                           z3="4.29382"
                           zFract="0.2549839"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32384"
                           xFract="0.69835015"
                           y3="0.42167"
                           yFract="0.09531917"
                           z3="6.28618"
                           zFract="0.37329807"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37314"
                           xFract="0.83189383"
                           y3="1.51782"
                           yFract="0.34310371"
                           z3="0.00402"
                           zFract="0.00023872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02934"
                           xFract="0.53976182"
                           y3="1.26068"
                           yFract="0.28497696"
                           z3="2.11601"
                           zFract="0.12565699"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0243"
                           xFract="0.60180779"
                           y3="0.08632"
                           yFract="0.01951329"
                           z3="12.62636"
                           zFract="0.74980286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39128"
                           xFract="0.92629876"
                           y3="0.58961"
                           yFract="0.13328222"
                           z3="14.66187"
                           zFract="0.87067945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10383"
                           xFract="0.42162339"
                           y3="3.91019"
                           yFract="0.88389781"
                           z3="8.45981"
                           zFract="0.50237676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59562"
                           xFract="0.65094389"
                           y3="1.26355"
                           yFract="0.28562585"
                           z3="10.54765"
                           zFract="0.6263609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61482"
                           xFract="0.34011483"
                           y3="1.9443"
                           yFract="0.43950884"
                           z3="4.10217"
                           zFract="0.24360297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95582"
                           xFract="0.6896105"
                           y3="2.71382"
                           yFract="0.61345901"
                           z3="6.33395"
                           zFract="0.37613484"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21867"
                           xFract="0.86644941"
                           y3="3.82315"
                           yFract="0.86422294"
                           z3="0.01013"
                           zFract="0.00060156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70431"
                           xFract="0.50862067"
                           y3="3.28017"
                           yFract="0.74148206"
                           z3="2.04857"
                           zFract="0.12165214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.79365"
                           xFract="0.59839968"
                           y3="2.18771"
                           yFract="0.49453189"
                           z3="12.72472"
                           zFract="0.75564387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23499"
                           xFract="0.95379567"
                           y3="2.83564"
                           yFract="0.64099669"
                           z3="14.75612"
                           zFract="0.87627638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04486"
                           xFract="0.38777406"
                           y3="1.62112"
                           yFract="0.36645415"
                           z3="8.38532"
                           zFract="0.49795325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32341"
                           xFract="0.6456286"
                           y3="3.42005"
                           yFract="0.77310205"
                           z3="10.60597"
                           zFract="0.62982417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s13;s1s10s12;s9s15;s3s4;s3s4s9s19;s5s6;s6s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;s19;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81689"
                           xFract="0.82953069"
                           y3="4.19241"
                           yFract="0.94769402"
                           z3="4.11547"
                           zFract="0.24439278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58241"
                           xFract="0.19513349"
                           y3="0.7177"
                           yFract="0.1622361"
                           z3="6.25501"
                           zFract="0.37144707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78674"
                           xFract="0.32772541"
                           y3="1.53691"
                           yFract="0.34741843"
                           z3="0.02632"
                           zFract="0.00156299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51002"
                           xFract="0.99544789"
                           y3="0.99575"
                           yFract="0.22509012"
                           z3="2.0054"
                           zFract="0.11908853"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47569"
                           xFract="0.1031532"
                           y3="0.08874"
                           yFract="0.02005977"
                           z3="12.71645"
                           zFract="0.75515276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95279"
                           xFract="0.45603189"
                           y3="0.65246"
                           yFract="0.14748891"
                           z3="14.56175"
                           zFract="0.86473393"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41034"
                           xFract="0.91222701"
                           y3="3.89619"
                           yFract="0.88073366"
                           z3="8.54951"
                           zFract="0.50770349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05613"
                           xFract="0.13835288"
                           y3="1.12687"
                           yFract="0.2547288"
                           z3="10.5016"
                           zFract="0.62362627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18425"
                           xFract="0.85183074"
                           y3="2.02138"
                           yFract="0.45693333"
                           z3="4.19658"
                           zFract="0.24920941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.59678"
                           xFract="0.19245452"
                           y3="2.73641"
                           yFract="0.61856491"
                           z3="6.33928"
                           zFract="0.37645135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38241"
                           xFract="0.35383617"
                           y3="3.79295"
                           yFract="0.85739566"
                           z3="16.78795"
                           zFract="0.99693443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78532"
                           xFract="0.03436437"
                           y3="3.3963"
                           yFract="0.76773268"
                           z3="2.07291"
                           zFract="0.12309754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87709"
                           xFract="0.08658728"
                           y3="2.28525"
                           yFract="0.51658021"
                           z3="12.69132"
                           zFract="0.75366044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62097"
                           xFract="0.45269711"
                           y3="2.92973"
                           yFract="0.66226514"
                           z3="14.74739"
                           zFract="0.87575796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63058"
                           xFract="0.90701463"
                           y3="1.73656"
                           yFract="0.39254991"
                           z3="8.41915"
                           zFract="0.4999622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.23785"
                           xFract="0.15542938"
                           y3="3.51919"
                           yFract="0.79551207"
                           z3="10.62269"
                           zFract="0.63081707"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.70303"
                           xFract="0.34302996"
                           y3="4.25267"
                           yFract="0.96131522"
                           z3="4.29137"
                           zFract="0.25483841"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31877"
                           xFract="0.69723669"
                           y3="0.4206"
                           yFract="0.0950773"
                           z3="6.28467"
                           zFract="0.3732084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3770"
                           xFract="0.83358306"
                           y3="1.52608"
                           yFract="0.34497089"
                           z3="16.83709"
                           zFract="0.99985256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03304"
                           xFract="0.54026914"
                           y3="1.25876"
                           yFract="0.28454295"
                           z3="2.12507"
                           zFract="0.12619501"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00825"
                           xFract="0.59857083"
                           y3="0.08548"
                           yFract="0.0193234"
                           z3="12.62377"
                           zFract="0.74964906"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39689"
                           xFract="0.92964055"
                           y3="0.60946"
                           yFract="0.13776931"
                           z3="14.66957"
                           zFract="0.8711367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10472"
                           xFract="0.4215554"
                           y3="3.91113"
                           yFract="0.88411029"
                           z3="8.45692"
                           zFract="0.50220514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59486"
                           xFract="0.64876518"
                           y3="1.24559"
                           yFract="0.28156599"
                           z3="10.55013"
                           zFract="0.62650817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61646"
                           xFract="0.34055795"
                           y3="1.94538"
                           yFract="0.43975298"
                           z3="4.10081"
                           zFract="0.24352221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95153"
                           xFract="0.68908827"
                           y3="2.71663"
                           yFract="0.61409421"
                           z3="6.33835"
                           zFract="0.37639613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22278"
                           xFract="0.8676609"
                           y3="3.82675"
                           yFract="0.86503672"
                           z3="0.0123"
                           zFract="0.00073042"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70541"
                           xFract="0.50931863"
                           y3="3.28444"
                           yFract="0.7424473"
                           z3="2.0458"
                           zFract="0.12148764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.78974"
                           xFract="0.59789307"
                           y3="2.1900"
                           yFract="0.49504955"
                           z3="12.72339"
                           zFract="0.75556489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23846"
                           xFract="0.95530683"
                           y3="2.8430"
                           yFract="0.64266041"
                           z3="14.75588"
                           zFract="0.87626213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05438"
                           xFract="0.388859"
                           y3="1.61423"
                           yFract="0.36489667"
                           z3="8.39169"
                           zFract="0.49833152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32632"
                           xFract="0.64684704"
                           y3="3.42579"
                           yFract="0.77439958"
                           z3="10.61758"
                           zFract="0.63051362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s13;s1s10s12;s9s15;;s3s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8219"
                           xFract="0.82935522"
                           y3="4.18218"
                           yFract="0.94538153"
                           z3="4.10922"
                           zFract="0.24402163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58042"
                           xFract="0.19435398"
                           y3="0.71425"
                           yFract="0.16145623"
                           z3="6.26127"
                           zFract="0.37181881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78804"
                           xFract="0.32857103"
                           y3="1.54214"
                           yFract="0.34860068"
                           z3="0.0093"
                           zFract="0.00055227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51136"
                           xFract="0.99650591"
                           y3="1.00279"
                           yFract="0.22668152"
                           z3="2.00638"
                           zFract="0.11914673"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47652"
                           xFract="0.10190853"
                           y3="0.07629"
                           yFract="0.01724545"
                           z3="12.71318"
                           zFract="0.75495858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95692"
                           xFract="0.45823287"
                           y3="0.66478"
                           yFract="0.15027385"
                           z3="14.5722"
                           zFract="0.86535449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4131"
                           xFract="0.91163367"
                           y3="3.88616"
                           yFract="0.87846638"
                           z3="8.53904"
                           zFract="0.50708174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05441"
                           xFract="0.13779351"
                           y3="1.1249"
                           yFract="0.25428348"
                           z3="10.50051"
                           zFract="0.62356154"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19103"
                           xFract="0.85231825"
                           y3="2.01395"
                           yFract="0.45525378"
                           z3="4.19288"
                           zFract="0.24898969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.60497"
                           xFract="0.18977747"
                           y3="2.72691"
                           yFract="0.61641744"
                           z3="6.34815"
                           zFract="0.37697809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37124"
                           xFract="0.35667162"
                           y3="3.79869"
                           yFract="0.85869319"
                           z3="16.78424"
                           zFract="0.99671411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78396"
                           xFract="0.03451985"
                           y3="3.39532"
                           yFract="0.76751115"
                           z3="2.06113"
                           zFract="0.122398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.88847"
                           xFract="0.08389156"
                           y3="2.28111"
                           yFract="0.51564436"
                           z3="12.6998"
                           zFract="0.75416402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62402"
                           xFract="0.45354737"
                           y3="2.93197"
                           yFract="0.66277149"
                           z3="14.74544"
                           zFract="0.87564216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62279"
                           xFract="0.90494145"
                           y3="1.73171"
                           yFract="0.39145357"
                           z3="8.41007"
                           zFract="0.499423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.25769"
                           xFract="0.15164826"
                           y3="3.5201"
                           yFract="0.79571777"
                           z3="10.63521"
                           zFract="0.63156055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6928"
                           xFract="0.34530615"
                           y3="4.25509"
                           yFract="0.96186227"
                           z3="4.28852"
                           zFract="0.25466917"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31277"
                           xFract="0.69602367"
                           y3="0.42026"
                           yFract="0.09500044"
                           z3="6.2833"
                           zFract="0.37312704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38033"
                           xFract="0.83520359"
                           y3="1.53465"
                           yFract="0.34690813"
                           z3="16.8302"
                           zFract="0.9994434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03664"
                           xFract="0.54064273"
                           y3="1.25583"
                           yFract="0.28388062"
                           z3="2.13395"
                           zFract="0.12672234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99337"
                           xFract="0.59541936"
                           y3="0.08337"
                           yFract="0.01884644"
                           z3="12.62053"
                           zFract="0.74945666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40302"
                           xFract="0.93311917"
                           y3="0.62962"
                           yFract="0.14232647"
                           z3="14.67805"
                           zFract="0.87164028"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10561"
                           xFract="0.42149645"
                           y3="3.91215"
                           yFract="0.88434086"
                           z3="8.45426"
                           zFract="0.50204717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59413"
                           xFract="0.64665337"
                           y3="1.22817"
                           yFract="0.27762821"
                           z3="10.55219"
                           zFract="0.6266305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61777"
                           xFract="0.34098733"
                           y3="1.94691"
                           yFract="0.44009883"
                           z3="4.09985"
                           zFract="0.2434652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94803"
                           xFract="0.68873086"
                           y3="2.71953"
                           yFract="0.61474975"
                           z3="6.3424"
                           zFract="0.37663663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22582"
                           xFract="0.86856797"
                           y3="3.82951"
                           yFract="0.86566062"
                           z3="0.01379"
                           zFract="0.0008189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70628"
                           xFract="0.50999642"
                           y3="3.28893"
                           yFract="0.74346226"
                           z3="2.0432"
                           zFract="0.12133324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.78525"
                           xFract="0.59738933"
                           y3="2.19332"
                           yFract="0.49580003"
                           z3="12.72151"
                           zFract="0.75545325"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24121"
                           xFract="0.95673356"
                           y3="2.85086"
                           yFract="0.64443717"
                           z3="14.75614"
                           zFract="0.87627757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06446"
                           xFract="0.39017564"
                           y3="1.60842"
                           yFract="0.36358332"
                           z3="8.39832"
                           zFract="0.49872524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32864"
                           xFract="0.64788217"
                           y3="3.43093"
                           yFract="0.77556147"
                           z3="10.62894"
                           zFract="0.63118822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5;s1;s2;;;s5s8;s6s11s13;s7;s13;s1s10s12;s9s15;;s3s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;;s1s3s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8273"
                           xFract="0.82924932"
                           y3="4.17189"
                           yFract="0.94305547"
                           z3="4.10359"
                           zFract="0.2436873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.57924"
                           xFract="0.19350586"
                           y3="0.70879"
                           yFract="0.16022199"
                           z3="6.26713"
                           zFract="0.3721668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7899"
                           xFract="0.32957261"
                           y3="1.54778"
                           yFract="0.3498756"
                           z3="16.83161"
                           zFract="0.99952713"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51308"
                           xFract="0.99772422"
                           y3="1.01059"
                           yFract="0.2284447"
                           z3="2.00809"
                           zFract="0.11924827"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47687"
                           xFract="0.10054614"
                           y3="0.06363"
                           yFract="0.01438366"
                           z3="12.70945"
                           zFract="0.75473707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95985"
                           xFract="0.46022493"
                           y3="0.67733"
                           yFract="0.15311077"
                           z3="14.58476"
                           zFract="0.86610035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41586"
                           xFract="0.91107877"
                           y3="3.87647"
                           yFract="0.87627596"
                           z3="8.52797"
                           zFract="0.50642436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.05195"
                           xFract="0.13723733"
                           y3="1.12424"
                           yFract="0.25413428"
                           z3="10.49995"
                           zFract="0.62352828"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19787"
                           xFract="0.85283106"
                           y3="2.00664"
                           yFract="0.45360136"
                           z3="4.18954"
                           zFract="0.24879135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61358"
                           xFract="0.18713122"
                           y3="2.71841"
                           yFract="0.61449601"
                           z3="6.35633"
                           zFract="0.37746385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36081"
                           xFract="0.35936221"
                           y3="3.80443"
                           yFract="0.85999072"
                           z3="16.78058"
                           zFract="0.99649677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78211"
                           xFract="0.03473621"
                           y3="3.39403"
                           yFract="0.76721955"
                           z3="2.05026"
                           zFract="0.12175249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89834"
                           xFract="0.0814417"
                           y3="2.27653"
                           yFract="0.51460905"
                           z3="12.70741"
                           zFract="0.75461593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62734"
                           xFract="0.45436911"
                           y3="2.93349"
                           yFract="0.66311509"
                           z3="14.7434"
                           zFract="0.87552102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61546"
                           xFract="0.90295719"
                           y3="1.72685"
                           yFract="0.39035497"
                           z3="8.40127"
                           zFract="0.49890042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.27663"
                           xFract="0.14791787"
                           y3="3.5199"
                           yFract="0.79567255"
                           z3="10.64693"
                           zFract="0.63225653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.68262"
                           xFract="0.34750475"
                           y3="4.25691"
                           yFract="0.96227368"
                           z3="4.28531"
                           zFract="0.25447854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30588"
                           xFract="0.69471102"
                           y3="0.42058"
                           yFract="0.09507277"
                           z3="6.28204"
                           zFract="0.37305222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38315"
                           xFract="0.83675705"
                           y3="1.54351"
                           yFract="0.34891094"
                           z3="16.82303"
                           zFract="0.99901762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04009"
                           xFract="0.54087732"
                           y3="1.25193"
                           yFract="0.28299903"
                           z3="2.14251"
                           zFract="0.12723066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97969"
                           xFract="0.59236154"
                           y3="0.08001"
                           yFract="0.01808691"
                           z3="12.61688"
                           zFract="0.7492399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40968"
                           xFract="0.93671737"
                           y3="0.64992"
                           yFract="0.14691529"
                           z3="14.68716"
                           zFract="0.87218126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10651"
                           xFract="0.42143216"
                           y3="3.91314"
                           yFract="0.88456465"
                           z3="8.45193"
                           zFract="0.50190881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59339"
                           xFract="0.6446142"
                           y3="1.21141"
                           yFract="0.27383961"
                           z3="10.55377"
                           zFract="0.62672433"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61875"
                           xFract="0.34139506"
                           y3="1.94882"
                           yFract="0.44053059"
                           z3="4.09933"
                           zFract="0.24343432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94527"
                           xFract="0.68852397"
                           y3="2.72248"
                           yFract="0.6154166"
                           z3="6.34603"
                           zFract="0.37685219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22783"
                           xFract="0.86918751"
                           y3="3.83151"
                           yFract="0.86611272"
                           z3="0.01457"
                           zFract="0.00086522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70696"
                           xFract="0.51065398"
                           y3="3.29357"
                           yFract="0.74451113"
                           z3="2.04077"
                           zFract="0.12118894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.78013"
                           xFract="0.59686737"
                           y3="2.19757"
                           yFract="0.49676074"
                           z3="12.71911"
                           zFract="0.75531072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24321"
                           xFract="0.95808129"
                           y3="2.85932"
                           yFract="0.64634955"
                           z3="14.75694"
                           zFract="0.87632508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07497"
                           xFract="0.39169851"
                           y3="1.60369"
                           yFract="0.36251411"
                           z3="8.40521"
                           zFract="0.49913439"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33035"
                           xFract="0.64872667"
                           y3="3.43544"
                           yFract="0.77658096"
                           z3="10.63991"
                           zFract="0.63183966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;;s5s8;s3s6s11s13;s7;s13;s1s10s12;s9s15;s3;s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s9s10s17s20;s1s2s7s9s10s18;;s1s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.83314"
                           xFract="0.82922843"
                           y3="4.16159"
                           yFract="0.94072716"
                           z3="4.09859"
                           zFract="0.24339038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.57883"
                           xFract="0.19259035"
                           y3="0.7014"
                           yFract="0.15855149"
                           z3="6.27257"
                           zFract="0.37248985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79233"
                           xFract="0.33072534"
                           y3="1.55377"
                           yFract="0.35122964"
                           z3="16.81428"
                           zFract="0.99849801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.51521"
                           xFract="0.99910304"
                           y3="1.0191"
                           yFract="0.23036839"
                           z3="2.01042"
                           zFract="0.11938664"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47664"
                           xFract="0.0990657"
                           y3="0.05093"
                           yFract="0.01151282"
                           z3="12.70549"
                           zFract="0.75450191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96165"
                           xFract="0.46201611"
                           y3="0.69006"
                           yFract="0.15598839"
                           z3="14.5992"
                           zFract="0.86695785"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41858"
                           xFract="0.91056238"
                           y3="3.86719"
                           yFract="0.87417822"
                           z3="8.51645"
                           zFract="0.50574026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04873"
                           xFract="0.13668608"
                           y3="1.12494"
                           yFract="0.25429252"
                           z3="10.49989"
                           zFract="0.62352472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20477"
                           xFract="0.85337484"
                           y3="1.9995"
                           yFract="0.45198736"
                           z3="4.1866"
                           zFract="0.24861676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62255"
                           xFract="0.18453317"
                           y3="2.71096"
                           yFract="0.61281194"
                           z3="6.36373"
                           zFract="0.37790329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.35114"
                           xFract="0.36190402"
                           y3="3.81017"
                           yFract="0.86128825"
                           z3="16.77697"
                           zFract="0.99628239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77978"
                           xFract="0.03501263"
                           y3="3.39244"
                           yFract="0.76686013"
                           z3="2.04036"
                           zFract="0.12116459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90667"
                           xFract="0.07923681"
                           y3="2.27145"
                           yFract="0.51346071"
                           z3="12.71411"
                           zFract="0.7550138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63095"
                           xFract="0.45518545"
                           y3="2.93446"
                           yFract="0.66333436"
                           z3="14.74125"
                           zFract="0.87539334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60869"
                           xFract="0.90107917"
                           y3="1.72196"
                           yFract="0.38924958"
                           z3="8.39284"
                           zFract="0.49839981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.29453"
                           xFract="0.14425544"
                           y3="3.5185"
                           yFract="0.79535608"
                           z3="10.65773"
                           zFract="0.63289788"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.67256"
                           xFract="0.34960638"
                           y3="4.25808"
                           yFract="0.96253816"
                           z3="4.28178"
                           zFract="0.25426892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29814"
                           xFract="0.69330204"
                           y3="0.42152"
                           yFract="0.09528526"
                           z3="6.28082"
                           zFract="0.37297977"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38547"
                           xFract="0.83824427"
                           y3="1.55265"
                           yFract="0.35097703"
                           z3="16.8157"
                           zFract="0.99858233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04333"
                           xFract="0.54097134"
                           y3="1.24715"
                           yFract="0.28191851"
                           z3="2.15062"
                           zFract="0.12771227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96719"
                           xFract="0.58939682"
                           y3="0.07543"
                           yFract="0.01705159"
                           z3="12.61302"
                           zFract="0.74901068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41686"
                           xFract="0.94041624"
                           y3="0.67021"
                           yFract="0.15150184"
                           z3="14.69675"
                           zFract="0.87275076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10741"
                           xFract="0.4213543"
                           y3="3.91401"
                           yFract="0.88476132"
                           z3="8.44999"
                           zFract="0.50179361"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59264"
                           xFract="0.64265785"
                           y3="1.1954"
                           yFract="0.27022055"
                           z3="10.55481"
                           zFract="0.62678609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61944"
                           xFract="0.34178331"
                           y3="1.95106"
                           yFract="0.44103694"
                           z3="4.09928"
                           zFract="0.24343135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94318"
                           xFract="0.68844712"
                           y3="2.72542"
                           yFract="0.61608119"
                           z3="6.34919"
                           zFract="0.37703985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22883"
                           xFract="0.86953021"
                           y3="3.83281"
                           yFract="0.86640658"
                           z3="0.01461"
                           zFract="0.0008676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70749"
                           xFract="0.51129461"
                           y3="3.29832"
                           yFract="0.74558487"
                           z3="2.03849"
                           zFract="0.12105355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.77438"
                           xFract="0.59631137"
                           y3="2.20261"
                           yFract="0.49790003"
                           z3="12.71624"
                           zFract="0.75514029"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24445"
                           xFract="0.95935482"
                           y3="2.86844"
                           yFract="0.64841112"
                           z3="14.75829"
                           zFract="0.87640524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0858"
                           xFract="0.39340158"
                           y3="1.6000"
                           yFract="0.36167999"
                           z3="8.41231"
                           zFract="0.49955602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33142"
                           xFract="0.64936676"
                           y3="3.43925"
                           yFract="0.77744221"
                           z3="10.65036"
                           zFract="0.63246022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;;s5s8;s3s6s11s13;s7;s13;s1s10s12;s9s15;s3;s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s9s17s20;s1s2s7s9s10s18;;s1s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.83946"
                           xFract="0.8293049"
                           y3="4.15132"
                           yFract="0.93840563"
                           z3="4.09425"
                           zFract="0.24313265"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.57917"
                           xFract="0.19161481"
                           y3="0.69218"
                           yFract="0.15646731"
                           z3="6.27758"
                           zFract="0.37278736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79534"
                           xFract="0.33202326"
                           y3="1.56004"
                           yFract="0.35264697"
                           z3="16.79703"
                           zFract="0.99747363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59042"
                           xFract="0.00063801"
                           y3="1.02828"
                           yFract="0.2324424"
                           z3="2.01329"
                           zFract="0.11955707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47577"
                           xFract="0.09747579"
                           y3="0.03837"
                           yFract="0.00867364"
                           z3="12.70152"
                           zFract="0.75426616"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96239"
                           xFract="0.46361448"
                           y3="0.70292"
                           yFract="0.15889539"
                           z3="14.61526"
                           zFract="0.86791156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42123"
                           xFract="0.91008541"
                           y3="3.85838"
                           yFract="0.87218672"
                           z3="8.50462"
                           zFract="0.50503775"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04477"
                           xFract="0.13614482"
                           y3="1.12701"
                           yFract="0.25476044"
                           z3="10.5003"
                           zFract="0.62354907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21176"
                           xFract="0.85396223"
                           y3="1.99259"
                           yFract="0.45042536"
                           z3="4.18406"
                           zFract="0.24846592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63178"
                           xFract="0.18200403"
                           y3="2.70457"
                           yFract="0.61136748"
                           z3="6.3703"
                           zFract="0.37829344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34224"
                           xFract="0.36429961"
                           y3="3.81595"
                           yFract="0.86259482"
                           z3="16.77344"
                           zFract="0.99607277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77699"
                           xFract="0.0353452"
                           y3="3.39055"
                           yFract="0.7664329"
                           z3="2.03146"
                           zFract="0.12063608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91343"
                           xFract="0.07727485"
                           y3="2.2658"
                           yFract="0.51218353"
                           z3="12.71987"
                           zFract="0.75535586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63484"
                           xFract="0.45601366"
                           y3="2.93505"
                           yFract="0.66346773"
                           z3="14.73894"
                           zFract="0.87525616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60253"
                           xFract="0.89931378"
                           y3="1.71701"
                           yFract="0.38813063"
                           z3="8.38489"
                           zFract="0.49792771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.3113"
                           xFract="0.14067069"
                           y3="3.51583"
                           yFract="0.79475252"
                           z3="10.66749"
                           zFract="0.63347747"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6627"
                           xFract="0.351592"
                           y3="4.25857"
                           yFract="0.96264893"
                           z3="4.27797"
                           zFract="0.25404267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2896"
                           xFract="0.69179862"
                           y3="0.42301"
                           yFract="0.09562207"
                           z3="6.27961"
                           zFract="0.37290791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3873"
                           xFract="0.83966269"
                           y3="1.56203"
                           yFract="0.35309738"
                           z3="16.80835"
                           zFract="0.99814586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0463"
                           xFract="0.54092095"
                           y3="1.24156"
                           yFract="0.28065489"
                           z3="2.15817"
                           zFract="0.12816061"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95583"
                           xFract="0.58652643"
                           y3="0.06971"
                           yFract="0.01575859"
                           z3="12.60919"
                           zFract="0.74878324"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42453"
                           xFract="0.94419635"
                           y3="0.69037"
                           yFract="0.15605901"
                           z3="14.70669"
                           zFract="0.87334103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10831"
                           xFract="0.42125271"
                           y3="3.91467"
                           yFract="0.88491051"
                           z3="8.44851"
                           zFract="0.50170572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59182"
                           xFract="0.64078273"
                           y3="1.18023"
                           yFract="0.26679138"
                           z3="10.55526"
                           zFract="0.62681281"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61984"
                           xFract="0.34214418"
                           y3="1.95356"
                           yFract="0.44160206"
                           z3="4.09973"
                           zFract="0.24345807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94166"
                           xFract="0.68847394"
                           y3="2.72829"
                           yFract="0.61672995"
                           z3="6.35182"
                           zFract="0.37719603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22883"
                           xFract="0.86961158"
                           y3="3.83353"
                           yFract="0.86656934"
                           z3="0.0139"
                           zFract="0.00082544"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70791"
                           xFract="0.51192161"
                           y3="3.30314"
                           yFract="0.74667443"
                           z3="2.03637"
                           zFract="0.12092765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.76799"
                           xFract="0.59570354"
                           y3="2.2083"
                           yFract="0.49918625"
                           z3="12.71294"
                           zFract="0.75494432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24494"
                           xFract="0.96056518"
                           y3="2.8783"
                           yFract="0.65063997"
                           z3="14.76018"
                           zFract="0.87651748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.09683"
                           xFract="0.39526248"
                           y3="1.59736"
                           yFract="0.36108322"
                           z3="8.41959"
                           zFract="0.49998833"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33183"
                           xFract="0.64979514"
                           y3="3.44233"
                           yFract="0.77813844"
                           z3="10.66014"
                           zFract="0.633041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s13;s1s10s12;s9s15;s3;s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8463"
                           xFract="0.8294922"
                           y3="4.14113"
                           yFract="0.93610219"
                           z3="4.09055"
                           zFract="0.24291293"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58024"
                           xFract="0.19059005"
                           y3="0.68126"
                           yFract="0.15399884"
                           z3="6.28214"
                           zFract="0.37305815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7989"
                           xFract="0.33345485"
                           y3="1.56654"
                           yFract="0.35411629"
                           z3="16.78004"
                           zFract="0.9964647"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58743"
                           xFract="0.00232873"
                           y3="1.03806"
                           yFract="0.23465317"
                           z3="2.01661"
                           zFract="0.11975422"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47415"
                           xFract="0.09577183"
                           y3="0.0261"
                           yFract="0.00590001"
                           z3="12.69775"
                           zFract="0.75404228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96218"
                           xFract="0.46503818"
                           y3="0.71588"
                           yFract="0.16182499"
                           z3="14.6327"
                           zFract="0.86894722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42379"
                           xFract="0.90965298"
                           y3="3.85012"
                           yFract="0.87031955"
                           z3="8.49262"
                           zFract="0.50432514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.04007"
                           xFract="0.1356124"
                           y3="1.13044"
                           yFract="0.25553579"
                           z3="10.50117"
                           zFract="0.62360073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21884"
                           xFract="0.8545955"
                           y3="1.98593"
                           yFract="0.44891987"
                           z3="4.18195"
                           zFract="0.24834062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64119"
                           xFract="0.1795572"
                           y3="2.69922"
                           yFract="0.61015811"
                           z3="6.37597"
                           zFract="0.37863015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33416"
                           xFract="0.36654033"
                           y3="3.82178"
                           yFract="0.86391269"
                           z3="16.7700"
                           zFract="0.99586849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77375"
                           xFract="0.03573534"
                           y3="3.38839"
                           yFract="0.76594463"
                           z3="2.02357"
                           zFract="0.12016754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91865"
                           xFract="0.07554316"
                           y3="2.25952"
                           yFract="0.51076393"
                           z3="12.72469"
                           zFract="0.75564209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63901"
                           xFract="0.45687295"
                           y3="2.93543"
                           yFract="0.66355363"
                           z3="14.73643"
                           zFract="0.87510711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59707"
                           xFract="0.89767413"
                           y3="1.71196"
                           yFract="0.38698908"
                           z3="8.37751"
                           zFract="0.49748946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.32687"
                           xFract="0.13717166"
                           y3="3.51184"
                           yFract="0.79385058"
                           z3="10.67607"
                           zFract="0.63398698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6531"
                           xFract="0.35344761"
                           y3="4.25836"
                           yFract="0.96260146"
                           z3="4.2739"
                           zFract="0.25380097"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28031"
                           xFract="0.69020375"
                           y3="0.42499"
                           yFract="0.09606965"
                           z3="6.27837"
                           zFract="0.37283428"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38868"
                           xFract="0.84101902"
                           y3="1.57164"
                           yFract="0.35526972"
                           z3="16.80109"
                           zFract="0.99771473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04897"
                           xFract="0.54072706"
                           y3="1.23522"
                           yFract="0.27922174"
                           z3="2.16507"
                           zFract="0.12857036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94557"
                           xFract="0.5837527"
                           y3="0.06294"
                           yFract="0.01422823"
                           z3="12.60565"
                           zFract="0.74857302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43268"
                           xFract="0.94804103"
                           y3="0.71027"
                           yFract="0.1605574"
                           z3="14.71685"
                           zFract="0.87394437"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10919"
                           xFract="0.42112226"
                           y3="3.91504"
                           yFract="0.88499415"
                           z3="8.44752"
                           zFract="0.50164693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.59091"
                           xFract="0.63899285"
                           y3="1.16597"
                           yFract="0.2635679"
                           z3="10.55509"
                           zFract="0.62680271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62001"
                           xFract="0.34248489"
                           y3="1.95628"
                           yFract="0.44221692"
                           z3="4.10073"
                           zFract="0.24351746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94063"
                           xFract="0.68858199"
                           y3="2.73103"
                           yFract="0.61734933"
                           z3="6.35386"
                           zFract="0.37731717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22789"
                           xFract="0.86945017"
                           y3="3.83373"
                           yFract="0.86661455"
                           z3="0.01246"
                           zFract="0.00073992"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70827"
                           xFract="0.51253799"
                           y3="3.30797"
                           yFract="0.74776625"
                           z3="2.03441"
                           zFract="0.12081126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.76098"
                           xFract="0.59502747"
                           y3="2.21446"
                           yFract="0.50057872"
                           z3="12.70927"
                           zFract="0.75472639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24468"
                           xFract="0.961718"
                           y3="2.88895"
                           yFract="0.6530474"
                           z3="14.76256"
                           zFract="0.87665881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10795"
                           xFract="0.39725177"
                           y3="1.5957"
                           yFract="0.36070798"
                           z3="8.42702"
                           zFract="0.50042956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33158"
                           xFract="0.65000842"
                           y3="3.44465"
                           yFract="0.77866288"
                           z3="10.66913"
                           zFract="0.63357486"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s13;s1s10s12;s9s15;s3;s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.85368"
                           xFract="0.82979991"
                           y3="4.13107"
                           yFract="0.93382813"
                           z3="4.08751"
                           zFract="0.2427324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58199"
                           xFract="0.18952095"
                           y3="0.66877"
                           yFract="0.15117548"
                           z3="6.28626"
                           zFract="0.37330282"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80298"
                           xFract="0.33500857"
                           y3="1.57322"
                           yFract="0.35562631"
                           z3="16.76345"
                           zFract="0.99547952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58398"
                           xFract="0.00417167"
                           y3="1.04839"
                           yFract="0.23698826"
                           z3="2.02029"
                           zFract="0.11997276"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.47175"
                           xFract="0.09396491"
                           y3="0.01427"
                           yFract="0.00322584"
                           z3="12.69435"
                           zFract="0.75384038"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96115"
                           xFract="0.46630474"
                           y3="0.72887"
                           yFract="0.16476138"
                           z3="14.65121"
                           zFract="0.87004641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42623"
                           xFract="0.90926826"
                           y3="3.84249"
                           yFract="0.86859479"
                           z3="8.48059"
                           zFract="0.50361075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.03467"
                           xFract="0.13509553"
                           y3="1.13522"
                           yFract="0.25661631"
                           z3="10.50248"
                           zFract="0.62367853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22601"
                           xFract="0.85527803"
                           y3="1.97955"
                           yFract="0.44747767"
                           z3="4.18027"
                           zFract="0.24824086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65069"
                           xFract="0.17720804"
                           y3="2.69489"
                           yFract="0.60917931"
                           z3="6.38071"
                           zFract="0.37891163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3269"
                           xFract="0.36862843"
                           y3="3.82768"
                           yFract="0.86524638"
                           z3="16.76668"
                           zFract="0.99567133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7701"
                           xFract="0.03617749"
                           y3="3.38598"
                           yFract="0.76539985"
                           z3="2.01671"
                           zFract="0.11976016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92236"
                           xFract="0.07403248"
                           y3="2.25258"
                           yFract="0.50919515"
                           z3="12.72856"
                           zFract="0.7558719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64343"
                           xFract="0.45777666"
                           y3="2.93577"
                           yFract="0.66363048"
                           z3="14.73369"
                           zFract="0.8749444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59238"
                           xFract="0.89617052"
                           y3="1.70678"
                           yFract="0.38581814"
                           z3="8.37079"
                           zFract="0.4970904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.34116"
                           xFract="0.1337695"
                           y3="3.50649"
                           yFract="0.79264121"
                           z3="10.68337"
                           zFract="0.63442048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6438"
                           xFract="0.35516311"
                           y3="4.25743"
                           yFract="0.96239123"
                           z3="4.26959"
                           zFract="0.25354503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27033"
                           xFract="0.68852354"
                           y3="0.42741"
                           yFract="0.09661668"
                           z3="6.27706"
                           zFract="0.37275648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38962"
                           xFract="0.84231182"
                           y3="1.58145"
                           yFract="0.35748727"
                           z3="16.79406"
                           zFract="0.99729726"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0513"
                           xFract="0.54039315"
                           y3="1.22823"
                           yFract="0.27764165"
                           z3="2.17122"
                           zFract="0.12893557"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93632"
                           xFract="0.58106707"
                           y3="0.0552"
                           yFract="0.0124786"
                           z3="12.60261"
                           zFract="0.7483925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44125"
                           xFract="0.95192498"
                           y3="0.72979"
                           yFract="0.16496989"
                           z3="14.72709"
                           zFract="0.87455247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11006"
                           xFract="0.4209542"
                           y3="3.91506"
                           yFract="0.88499867"
                           z3="8.44705"
                           zFract="0.50161902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58986"
                           xFract="0.63728406"
                           y3="1.15267"
                           yFract="0.26056144"
                           z3="10.55428"
                           zFract="0.62675461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61996"
                           xFract="0.34279835"
                           y3="1.95914"
                           yFract="0.44286342"
                           z3="4.10228"
                           zFract="0.2436095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93999"
                           xFract="0.68874605"
                           y3="2.73359"
                           yFract="0.61792801"
                           z3="6.35527"
                           zFract="0.3774009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22603"
                           xFract="0.86906344"
                           y3="3.83353"
                           yFract="0.86656934"
                           z3="0.0103"
                           zFract="0.00061165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70863"
                           xFract="0.51315212"
                           y3="3.31278"
                           yFract="0.74885355"
                           z3="2.03261"
                           zFract="0.12070437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.75339"
                           xFract="0.59427175"
                           y3="2.22092"
                           yFract="0.502039"
                           z3="12.70528"
                           zFract="0.75448944"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2437"
                           xFract="0.96282367"
                           y3="2.90043"
                           yFract="0.65564246"
                           z3="14.76539"
                           zFract="0.87682687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11906"
                           xFract="0.39934873"
                           y3="1.59501"
                           yFract="0.360552"
                           z3="8.43455"
                           zFract="0.50087672"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.33067"
                           xFract="0.6500032"
                           y3="3.44618"
                           yFract="0.77900874"
                           z3="10.67718"
                           zFract="0.6340529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s13;s1s10s12;s9s15;s3;s4s9;s5s6;s6s19s21;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86163"
                           xFract="0.83023842"
                           y3="4.12118"
                           yFract="0.9315925"
                           z3="4.08513"
                           zFract="0.24259107"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58436"
                           xFract="0.18841161"
                           y3="0.65485"
                           yFract="0.14802887"
                           z3="6.28996"
                           zFract="0.37352254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80754"
                           xFract="0.33667209"
                           y3="1.58004"
                           yFract="0.35716797"
                           z3="16.74746"
                           zFract="0.99452997"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58007"
                           xFract="0.00615665"
                           y3="1.05918"
                           yFract="0.23942734"
                           z3="2.02425"
                           zFract="0.12020792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.46852"
                           xFract="0.09206106"
                           y3="0.00302"
                           yFract="0.00068277"
                           z3="12.6915"
                           zFract="0.75367113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95943"
                           xFract="0.46743509"
                           y3="0.74185"
                           yFract="0.16769551"
                           z3="14.67049"
                           zFract="0.87119133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42855"
                           xFract="0.90893917"
                           y3="3.83556"
                           yFract="0.86702826"
                           z3="8.46865"
                           zFract="0.50290171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02858"
                           xFract="0.13458825"
                           y3="1.14128"
                           yFract="0.25798617"
                           z3="10.50419"
                           zFract="0.62378007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23328"
                           xFract="0.85601405"
                           y3="1.97347"
                           yFract="0.44610329"
                           z3="4.17901"
                           zFract="0.24816603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.66016"
                           xFract="0.17497664"
                           y3="2.69155"
                           yFract="0.6084243"
                           z3="6.38446"
                           zFract="0.37913432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32048"
                           xFract="0.37055887"
                           y3="3.83364"
                           yFract="0.86659364"
                           z3="16.76349"
                           zFract="0.9954819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76609"
                           xFract="0.03666186"
                           y3="3.38332"
                           yFract="0.76479856"
                           z3="2.01088"
                           zFract="0.11941395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92462"
                           xFract="0.07272428"
                           y3="2.24492"
                           yFract="0.50746361"
                           z3="12.73152"
                           zFract="0.75604768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64809"
                           xFract="0.45874431"
                           y3="2.93626"
                           yFract="0.66374125"
                           z3="14.73068"
                           zFract="0.87476565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58853"
                           xFract="0.89481327"
                           y3="1.70144"
                           yFract="0.38461103"
                           z3="8.3648"
                           zFract="0.49673469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.35413"
                           xFract="0.13047203"
                           y3="3.49978"
                           yFract="0.79112441"
                           z3="10.68928"
                           zFract="0.63477144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63486"
                           xFract="0.35672675"
                           y3="4.25578"
                           yFract="0.96201825"
                           z3="4.26506"
                           zFract="0.25327602"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25973"
                           xFract="0.68676377"
                           y3="0.4302"
                           yFract="0.09724736"
                           z3="6.27566"
                           zFract="0.37267335"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39018"
                           xFract="0.84354944"
                           y3="1.59143"
                           yFract="0.35974325"
                           z3="16.7874"
                           zFract="0.99690177"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05325"
                           xFract="0.53991816"
                           y3="1.22065"
                           yFract="0.27592819"
                           z3="2.17656"
                           zFract="0.12925268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92799"
                           xFract="0.57846546"
                           y3="0.04661"
                           yFract="0.01053683"
                           z3="12.60029"
                           zFract="0.74825473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45019"
                           xFract="0.95582486"
                           y3="0.74881"
                           yFract="0.16926936"
                           z3="14.73732"
                           zFract="0.87515996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11089"
                           xFract="0.42074425"
                           y3="3.91464"
                           yFract="0.88490373"
                           z3="8.44714"
                           zFract="0.50162436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58864"
                           xFract="0.63565502"
                           y3="1.14037"
                           yFract="0.25778103"
                           z3="10.55281"
                           zFract="0.62666732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61975"
                           xFract="0.34309066"
                           y3="1.96209"
                           yFract="0.44353027"
                           z3="4.10441"
                           zFract="0.24373599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93961"
                           xFract="0.68893387"
                           y3="2.73591"
                           yFract="0.61845245"
                           z3="6.3560"
                           zFract="0.37744425"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22329"
                           xFract="0.86847054"
                           y3="3.83303"
                           yFract="0.86645631"
                           z3="0.00746"
                           zFract="0.000443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70905"
                           xFract="0.51377347"
                           y3="3.31755"
                           yFract="0.74993181"
                           z3="2.03096"
                           zFract="0.12060638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.74528"
                           xFract="0.59342668"
                           y3="2.22749"
                           yFract="0.50352415"
                           z3="12.70103"
                           zFract="0.75423706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24205"
                           xFract="0.96389539"
                           y3="2.91277"
                           yFract="0.65843191"
                           z3="14.76858"
                           zFract="0.8770163"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13003"
                           xFract="0.40152113"
                           y3="1.59523"
                           yFract="0.36060174"
                           z3="8.44215"
                           zFract="0.50132804"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32908"
                           xFract="0.64977444"
                           y3="3.44691"
                           yFract="0.77917375"
                           z3="10.68415"
                           zFract="0.6344668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3s5;;s5;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s13;s1s10s12;s2s9s15;s3;s4s9;s5s6;s6s19;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s5s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s16s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87018"
                           xFract="0.83081813"
                           y3="4.1115"
                           yFract="0.92940433"
                           z3="4.0834"
                           zFract="0.24248834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.5873"
                           xFract="0.18727143"
                           y3="0.63967"
                           yFract="0.14459743"
                           z3="6.29323"
                           zFract="0.37371672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81252"
                           xFract="0.33842687"
                           y3="1.58694"
                           yFract="0.35872771"
                           z3="16.73223"
                           zFract="0.99362556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57568"
                           xFract="0.00828194"
                           y3="1.07038"
                           yFract="0.2419591"
                           z3="2.02841"
                           zFract="0.12045496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.08967"
                           xFract="0.09006557"
                           y3="4.41627"
                           yFract="0.99829667"
                           z3="12.68933"
                           zFract="0.75354227"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95716"
                           xFract="0.46844985"
                           y3="0.75476"
                           yFract="0.17061381"
                           z3="14.69026"
                           zFract="0.87236536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43073"
                           xFract="0.90866744"
                           y3="3.82938"
                           yFract="0.86563128"
                           z3="8.45694"
                           zFract="0.50220632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.02185"
                           xFract="0.13409471"
                           y3="1.14857"
                           yFract="0.25963407"
                           z3="10.50629"
                           zFract="0.62390478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24062"
                           xFract="0.85679881"
                           y3="1.9677"
                           yFract="0.44479899"
                           z3="4.17819"
                           zFract="0.24811734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.66951"
                           xFract="0.17287159"
                           y3="2.68912"
                           yFract="0.607875"
                           z3="6.3872"
                           zFract="0.37929703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31491"
                           xFract="0.37232969"
                           y3="3.83966"
                           yFract="0.86795446"
                           z3="16.76047"
                           zFract="0.99530256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76177"
                           xFract="0.03718205"
                           y3="3.38044"
                           yFract="0.76414754"
                           z3="2.00607"
                           zFract="0.11912832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92551"
                           xFract="0.0716029"
                           y3="2.23654"
                           yFract="0.50556931"
                           z3="12.73361"
                           zFract="0.75617179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65296"
                           xFract="0.45979036"
                           y3="2.93708"
                           yFract="0.66392661"
                           z3="14.72737"
                           zFract="0.87456909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58559"
                           xFract="0.8936127"
                           y3="1.69591"
                           yFract="0.38336098"
                           z3="8.3596"
                           zFract="0.49642589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.36575"
                           xFract="0.12728852"
                           y3="3.49174"
                           yFract="0.78930697"
                           z3="10.69372"
                           zFract="0.63503511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62631"
                           xFract="0.35812928"
                           y3="4.25338"
                           yFract="0.96147574"
                           z3="4.26033"
                           zFract="0.25299513"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24857"
                           xFract="0.68493055"
                           y3="0.43331"
                           yFract="0.09795037"
                           z3="6.27413"
                           zFract="0.37258249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39038"
                           xFract="0.8447324"
                           y3="1.60155"
                           yFract="0.36203087"
                           z3="16.78123"
                           zFract="0.99653537"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05483"
                           xFract="0.53931423"
                           y3="1.21257"
                           yFract="0.27410171"
                           z3="2.18104"
                           zFract="0.12951872"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92051"
                           xFract="0.57594887"
                           y3="0.0373"
                           yFract="0.0084323"
                           z3="12.59887"
                           zFract="0.7481704"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45946"
                           xFract="0.95972604"
                           y3="0.76727"
                           yFract="0.17344225"
                           z3="14.74741"
                           zFract="0.87575915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11168"
                           xFract="0.42048787"
                           y3="3.91374"
                           yFract="0.88470028"
                           z3="8.4478"
                           zFract="0.50166355"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5872"
                           xFract="0.63409819"
                           y3="1.12909"
                           yFract="0.25523119"
                           z3="10.5507"
                           zFract="0.62654202"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61943"
                           xFract="0.34336483"
                           y3="1.96507"
                           yFract="0.4442039"
                           z3="4.10716"
                           zFract="0.2438993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93938"
                           xFract="0.68911716"
                           y3="2.73793"
                           yFract="0.61890907"
                           z3="6.35598"
                           zFract="0.37744306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.2197"
                           xFract="0.86768749"
                           y3="3.83232"
                           yFract="0.86629582"
                           z3="0.00401"
                           zFract="0.00023813"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70959"
                           xFract="0.5144104"
                           y3="3.32225"
                           yFract="0.75099424"
                           z3="2.02947"
                           zFract="0.1205179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.73671"
                           xFract="0.59248363"
                           y3="2.23399"
                           yFract="0.50499347"
                           z3="12.69659"
                           zFract="0.7539734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23979"
                           xFract="0.96494829"
                           y3="2.9260"
                           yFract="0.66142255"
                           z3="14.77204"
                           zFract="0.87722177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14075"
                           xFract="0.4037418"
                           y3="1.59631"
                           yFract="0.36084587"
                           z3="8.44976"
                           zFract="0.50177995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32684"
                           xFract="0.64932915"
                           y3="3.44685"
                           yFract="0.77916019"
                           z3="10.68991"
                           zFract="0.63480886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s13;s1s10s12;s2s9s15;s3s6;s4s9;s6;s6s19;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87935"
                           xFract="0.83154747"
                           y3="4.10207"
                           yFract="0.92727269"
                           z3="4.08229"
                           zFract="0.24242242"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59076"
                           xFract="0.18610647"
                           y3="0.62337"
                           yFract="0.14091282"
                           z3="6.2961"
                           zFract="0.37388715"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81787"
                           xFract="0.34026087"
                           y3="1.5939"
                           yFract="0.36030102"
                           z3="16.71797"
                           zFract="0.99277874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57081"
                           xFract="0.01053849"
                           y3="1.08191"
                           yFract="0.24456546"
                           z3="2.03269"
                           zFract="0.12070912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.09464"
                           xFract="0.0879895"
                           y3="4.40651"
                           yFract="0.99609042"
                           z3="12.68795"
                           zFract="0.75346032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9545"
                           xFract="0.46937471"
                           y3="0.76755"
                           yFract="0.17350499"
                           z3="14.71023"
                           zFract="0.87355125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43277"
                           xFract="0.90846212"
                           y3="3.82403"
                           yFract="0.86442191"
                           z3="8.44558"
                           zFract="0.50153172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.01452"
                           xFract="0.13361255"
                           y3="1.1570"
                           yFract="0.26153967"
                           z3="10.50877"
                           zFract="0.62405205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24802"
                           xFract="0.85763148"
                           y3="1.96225"
                           yFract="0.44356702"
                           z3="4.1778"
                           zFract="0.24809418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.67862"
                           xFract="0.17091298"
                           y3="2.68757"
                           yFract="0.60752462"
                           z3="6.38887"
                           zFract="0.3793962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31022"
                           xFract="0.37393615"
                           y3="3.84575"
                           yFract="0.86933111"
                           z3="16.75764"
                           zFract="0.9951345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75722"
                           xFract="0.0377258"
                           y3="3.37737"
                           yFract="0.76345356"
                           z3="2.00225"
                           zFract="0.11890147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92513"
                           xFract="0.0706465"
                           y3="2.22742"
                           yFract="0.50350773"
                           z3="12.73488"
                           zFract="0.75624721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65798"
                           xFract="0.46092342"
                           y3="2.93841"
                           yFract="0.66422726"
                           z3="14.72374"
                           zFract="0.87435353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58363"
                           xFract="0.89258136"
                           y3="1.69018"
                           yFract="0.38206571"
                           z3="8.35525"
                           zFract="0.49616757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.37603"
                           xFract="0.12421814"
                           y3="3.48238"
                           yFract="0.78719114"
                           z3="10.69663"
                           zFract="0.63520792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61818"
                           xFract="0.35936595"
                           y3="4.25024"
                           yFract="0.96076594"
                           z3="4.25541"
                           zFract="0.25270296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23693"
                           xFract="0.68303387"
                           y3="0.43669"
                           yFract="0.09871442"
                           z3="6.27246"
                           zFract="0.37248332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39027"
                           xFract="0.84587051"
                           y3="1.61181"
                           yFract="0.36435014"
                           z3="16.77568"
                           zFract="0.99620579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0560"
                           xFract="0.53858256"
                           y3="1.20407"
                           yFract="0.27218029"
                           z3="2.1846"
                           zFract="0.12973013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91377"
                           xFract="0.57350708"
                           y3="0.02737"
                           yFract="0.00618763"
                           z3="12.59851"
                           zFract="0.74814902"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46899"
                           xFract="0.9636024"
                           y3="0.78506"
                           yFract="0.17746367"
                           z3="14.75727"
                           zFract="0.87634467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11244"
                           xFract="0.42017633"
                           y3="3.9123"
                           yFract="0.88437477"
                           z3="8.44903"
                           zFract="0.5017366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5855"
                           xFract="0.63260915"
                           y3="1.11886"
                           yFract="0.2529187"
                           z3="10.54797"
                           zFract="0.6263799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61904"
                           xFract="0.34362078"
                           y3="1.96801"
                           yFract="0.44486848"
                           z3="4.11052"
                           zFract="0.24409883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9392"
                           xFract="0.68926841"
                           y3="2.73958"
                           yFract="0.61928205"
                           z3="6.35517"
                           zFract="0.37739496"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21532"
                           xFract="0.86673962"
                           y3="3.83152"
                           yFract="0.86611498"
                           z3="0.00002"
                           zFract="0.00000119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71033"
                           xFract="0.51507631"
                           y3="3.32686"
                           yFract="0.75203633"
                           z3="2.02815"
                           zFract="0.12043952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.72774"
                           xFract="0.5914329"
                           y3="2.24023"
                           yFract="0.50640402"
                           z3="12.6920"
                           zFract="0.75370083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23697"
                           xFract="0.96599214"
                           y3="2.94012"
                           yFract="0.66461437"
                           z3="14.77567"
                           zFract="0.87743734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15112"
                           xFract="0.40598776"
                           y3="1.59822"
                           yFract="0.36127763"
                           z3="8.45733"
                           zFract="0.50222948"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32395"
                           xFract="0.64866732"
                           y3="3.4460"
                           yFract="0.77896804"
                           z3="10.69434"
                           zFract="0.63507193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s13;s1s10s12;s2s9s15;s3s6;s4s9;s6;s6s19;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;;s1s4s12s20s25s27;s6s13s14s21s24;s6s14s19s22s29;s2s7s8s15s23s24s26;s7s8s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88915"
                           xFract="0.83243404"
                           y3="4.09294"
                           yFract="0.92520885"
                           z3="4.08181"
                           zFract="0.24239391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59466"
                           xFract="0.1849214"
                           y3="0.60613"
                           yFract="0.13701572"
                           z3="6.29859"
                           zFract="0.37403502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82351"
                           xFract="0.34215729"
                           y3="1.60091"
                           yFract="0.36188563"
                           z3="16.70488"
                           zFract="0.99200141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.56547"
                           xFract="0.01291531"
                           y3="1.09369"
                           yFract="0.24722833"
                           z3="2.03703"
                           zFract="0.12096684"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.10048"
                           xFract="0.08584144"
                           y3="4.39762"
                           yFract="0.99408084"
                           z3="12.68743"
                           zFract="0.75342944"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9516"
                           xFract="0.47023337"
                           y3="0.78017"
                           yFract="0.17635774"
                           z3="14.73009"
                           zFract="0.87473062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43468"
                           xFract="0.90832968"
                           y3="3.81955"
                           yFract="0.86340921"
                           z3="8.43468"
                           zFract="0.50088444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.00665"
                           xFract="0.1331411"
                           y3="1.16646"
                           yFract="0.2636781"
                           z3="10.51161"
                           zFract="0.6242207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25546"
                           xFract="0.85850702"
                           y3="1.95711"
                           yFract="0.44240512"
                           z3="4.17781"
                           zFract="0.24809477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.68739"
                           xFract="0.16911136"
                           y3="2.68682"
                           yFract="0.60735508"
                           z3="6.38947"
                           zFract="0.37943183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3064"
                           xFract="0.37537795"
                           y3="3.85189"
                           yFract="0.87071906"
                           z3="16.75504"
                           zFract="0.9949801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75249"
                           xFract="0.03828443"
                           y3="3.37412"
                           yFract="0.7627189"
                           z3="1.99939"
                           zFract="0.11873163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92357"
                           xFract="0.06983747"
                           y3="2.21756"
                           yFract="0.50127888"
                           z3="12.73539"
                           zFract="0.75627749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66311"
                           xFract="0.46215375"
                           y3="2.94041"
                           yFract="0.66467936"
                           z3="14.71977"
                           zFract="0.87411777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58272"
                           xFract="0.89173072"
                           y3="1.68423"
                           yFract="0.38072071"
                           z3="8.35179"
                           zFract="0.4959621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38497"
                           xFract="0.12126994"
                           y3="3.47178"
                           yFract="0.78479501"
                           z3="10.69794"
                           zFract="0.63528571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61048"
                           xFract="0.3604348"
                           y3="4.24636"
                           yFract="0.95988887"
                           z3="4.25032"
                           zFract="0.2524007"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22487"
                           xFract="0.68107871"
                           y3="0.44028"
                           yFract="0.09952594"
                           z3="6.27064"
                           zFract="0.37237524"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3899"
                           xFract="0.84696788"
                           y3="1.62216"
                           yFract="0.36668976"
                           z3="16.77085"
                           zFract="0.99591896"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05677"
                           xFract="0.53773302"
                           y3="1.19522"
                           yFract="0.27017974"
                           z3="2.18721"
                           zFract="0.12988512"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90766"
                           xFract="0.57113437"
                           y3="0.01696"
                           yFract="0.00383445"
                           z3="12.59933"
                           zFract="0.74819772"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4787"
                           xFract="0.96743374"
                           y3="0.80214"
                           yFract="0.18132461"
                           z3="14.76679"
                           zFract="0.87691001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11314"
                           xFract="0.41980873"
                           y3="3.91026"
                           yFract="0.88391363"
                           z3="8.45083"
                           zFract="0.50184349"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58349"
                           xFract="0.63117583"
                           y3="1.10966"
                           yFract="0.25083904"
                           z3="10.54466"
                           zFract="0.62618334"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61865"
                           xFract="0.34386768"
                           y3="1.97087"
                           yFract="0.44551499"
                           z3="4.11452"
                           zFract="0.24433636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93894"
                           xFract="0.68935879"
                           y3="2.74083"
                           yFract="0.61956461"
                           z3="6.35354"
                           zFract="0.37729817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21017"
                           xFract="0.86563988"
                           y3="3.83071"
                           yFract="0.86593187"
                           z3="16.83513"
                           zFract="0.99973616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71132"
                           xFract="0.51577986"
                           y3="3.33137"
                           yFract="0.75305582"
                           z3="2.0270"
                           zFract="0.12037122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.71848"
                           xFract="0.59027453"
                           y3="2.24602"
                           yFract="0.50771284"
                           z3="12.68732"
                           zFract="0.75342291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23367"
                           xFract="0.96704263"
                           y3="2.95513"
                           yFract="0.66800738"
                           z3="14.77935"
                           zFract="0.87765587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16104"
                           xFract="0.40823152"
                           y3="1.60089"
                           yFract="0.36188119"
                           z3="8.46483"
                           zFract="0.50267486"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.32042"
                           xFract="0.64779317"
                           y3="3.44438"
                           yFract="0.77860184"
                           z3="10.6973"
                           zFract="0.6352477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s13;s1s10s12;s2s9s15;s3s6;s4s9;s6;s6s19;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27s29;s2s7s8s15s23s24s26;s7s8s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89958"
                           xFract="0.83348238"
                           y3="4.08415"
                           yFract="0.92322188"
                           z3="4.08192"
                           zFract="0.24240045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59895"
                           xFract="0.18372226"
                           y3="0.58809"
                           yFract="0.13293778"
                           z3="6.30069"
                           zFract="0.37415973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82933"
                           xFract="0.34409234"
                           y3="1.60795"
                           yFract="0.36347703"
                           z3="16.69317"
                           zFract="0.99130602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55967"
                           xFract="0.0154014"
                           y3="1.10564"
                           yFract="0.24992962"
                           z3="2.04138"
                           zFract="0.12122516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.10717"
                           xFract="0.08362983"
                           y3="4.38964"
                           yFract="0.99227696"
                           z3="12.68779"
                           zFract="0.75345082"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94862"
                           xFract="0.47105037"
                           y3="0.79256"
                           yFract="0.17915849"
                           z3="14.74956"
                           zFract="0.87588682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43645"
                           xFract="0.90827381"
                           y3="3.81599"
                           yFract="0.86260447"
                           z3="8.42433"
                           zFract="0.50026981"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0017"
                           xFract="0.13267967"
                           y3="1.17684"
                           yFract="0.26602449"
                           z3="10.51479"
                           zFract="0.62440954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26291"
                           xFract="0.8594173"
                           y3="1.95226"
                           yFract="0.44130878"
                           z3="4.17821"
                           zFract="0.24811853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.69571"
                           xFract="0.16748033"
                           y3="2.6868"
                           yFract="0.60735056"
                           z3="6.3890"
                           zFract="0.37940392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30348"
                           xFract="0.37664808"
                           y3="3.85807"
                           yFract="0.87211604"
                           z3="16.75271"
                           zFract="0.99484174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74765"
                           xFract="0.03884765"
                           y3="3.37072"
                           yFract="0.76195033"
                           z3="1.99745"
                           zFract="0.11861643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.92098"
                           xFract="0.06914756"
                           y3="2.20697"
                           yFract="0.49888501"
                           z3="12.73521"
                           zFract="0.7562668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66831"
                           xFract="0.46349159"
                           y3="2.94324"
                           yFract="0.66531908"
                           z3="14.71545"
                           zFract="0.87386124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58293"
                           xFract="0.89107446"
                           y3="1.67806"
                           yFract="0.37932599"
                           z3="8.34924"
                           zFract="0.49581067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39259"
                           xFract="0.11844678"
                           y3="3.4600"
                           yFract="0.78213214"
                           z3="10.69764"
                           zFract="0.63526789"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60323"
                           xFract="0.36133192"
                           y3="4.24174"
                           yFract="0.95884452"
                           z3="4.24506"
                           zFract="0.25208834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21249"
                           xFract="0.67908011"
                           y3="0.44404"
                           yFract="0.10037588"
                           z3="6.26866"
                           zFract="0.37225766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38931"
                           xFract="0.84803236"
                           y3="1.6326"
                           yFract="0.36904972"
                           z3="16.76687"
                           zFract="0.99568262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05714"
                           xFract="0.5367758"
                           y3="1.18611"
                           yFract="0.26812043"
                           z3="2.18885"
                           zFract="0.12998251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9021"
                           xFract="0.56882637"
                           y3="0.00617"
                           yFract="0.00139537"
                           z3="12.6014"
                           zFract="0.74832064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48852"
                           xFract="0.97120072"
                           y3="0.81846"
                           yFract="0.18501374"
                           z3="14.77589"
                           zFract="0.8774504"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11379"
                           xFract="0.4193797"
                           y3="3.90759"
                           yFract="0.88331007"
                           z3="8.45319"
                           zFract="0.50198363"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.58112"
                           xFract="0.62978506"
                           y3="1.10146"
                           yFract="0.24898543"
                           z3="10.54083"
                           zFract="0.6259559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61832"
                           xFract="0.34410938"
                           y3="1.97358"
                           yFract="0.44612758"
                           z3="4.11918"
                           zFract="0.24461309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93849"
                           xFract="0.68935886"
                           y3="2.74161"
                           yFract="0.61974093"
                           z3="6.35103"
                           zFract="0.37714911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20431"
                           xFract="0.86441358"
                           y3="3.83001"
                           yFract="0.86577364"
                           z3="16.83031"
                           zFract="0.99944993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71265"
                           xFract="0.51653641"
                           y3="3.33576"
                           yFract="0.75404818"
                           z3="2.02603"
                           zFract="0.12031362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.7090"
                           xFract="0.58900076"
                           y3="2.25117"
                           yFract="0.508877"
                           z3="12.6826"
                           zFract="0.75314262"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22999"
                           xFract="0.96811479"
                           y3="2.97099"
                           yFract="0.67159253"
                           z3="14.78297"
                           zFract="0.87787084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1704"
                           xFract="0.41044816"
                           y3="1.60429"
                           yFract="0.36264976"
                           z3="8.47221"
                           zFract="0.50311312"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31627"
                           xFract="0.64671627"
                           y3="3.44204"
                           yFract="0.77807289"
                           z3="10.69869"
                           zFract="0.63533025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s6;s6s19;s7s10s16;s8s15s21;s1s2s4s9s17s20;s1s2s7s9s10s18;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.323">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91064"
                           xFract="0.834697"
                           y3="4.07574"
                           yFract="0.9213208"
                           z3="4.08261"
                           zFract="0.24244142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.60355"
                           xFract="0.18251486"
                           y3="0.56944"
                           yFract="0.12872195"
                           z3="6.30242"
                           zFract="0.37426246"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83526"
                           xFract="0.3460557"
                           y3="1.61505"
                           yFract="0.36508198"
                           z3="16.6831"
                           zFract="0.99070802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55341"
                           xFract="0.01798771"
                           y3="1.11768"
                           yFract="0.25265126"
                           z3="2.04568"
                           zFract="0.12148052"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.11467"
                           xFract="0.08136816"
                           y3="4.38262"
                           yFract="0.99069009"
                           z3="12.68903"
                           zFract="0.75352446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94573"
                           xFract="0.47185448"
                           y3="0.80468"
                           yFract="0.18189822"
                           z3="14.76835"
                           zFract="0.87700265"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4381"
                           xFract="0.90830183"
                           y3="3.81338"
                           yFract="0.86201448"
                           z3="8.41463"
                           zFract="0.49969379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01048"
                           xFract="0.13222447"
                           y3="1.18802"
                           yFract="0.26855173"
                           z3="10.5183"
                           zFract="0.62461798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27034"
                           xFract="0.86035418"
                           y3="1.94768"
                           yFract="0.44027348"
                           z3="4.17899"
                           zFract="0.24816484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.70349"
                           xFract="0.16602962"
                           y3="2.68744"
                           yFract="0.60749523"
                           z3="6.38745"
                           zFract="0.37931188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30145"
                           xFract="0.3777451"
                           y3="3.86426"
                           yFract="0.87351529"
                           z3="16.7507"
                           zFract="0.99472238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74279"
                           xFract="0.03940009"
                           y3="3.36719"
                           yFract="0.76115238"
                           z3="1.99638"
                           zFract="0.11855289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91747"
                           xFract="0.06855864"
                           y3="2.19568"
                           yFract="0.49633291"
                           z3="12.73441"
                           zFract="0.7562193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6735"
                           xFract="0.46494049"
                           y3="2.94707"
                           yFract="0.66618485"
                           z3="14.71078"
                           zFract="0.87358391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58432"
                           xFract="0.89062209"
                           y3="1.67165"
                           yFract="0.37787701"
                           z3="8.34763"
                           zFract="0.49571507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39895"
                           xFract="0.11574708"
                           y3="3.44713"
                           yFract="0.77922288"
                           z3="10.69573"
                           zFract="0.63515447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59644"
                           xFract="0.36205874"
                           y3="4.23641"
                           yFract="0.95763968"
                           z3="4.23964"
                           zFract="0.25176648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.19985"
                           xFract="0.67704418"
                           y3="0.44792"
                           yFract="0.10125295"
                           z3="6.26652"
                           zFract="0.37213058"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38856"
                           xFract="0.8490723"
                           y3="1.6431"
                           yFract="0.37142324"
                           z3="16.76382"
                           zFract="0.99550149"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05712"
                           xFract="0.53572188"
                           y3="1.17682"
                           yFract="0.26602043"
                           z3="2.1895"
                           zFract="0.13002111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.34289"
                           xFract="0.56657809"
                           y3="4.41895"
                           yFract="0.99890302"
                           z3="12.60479"
                           zFract="0.74852195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49836"
                           xFract="0.9748812"
                           y3="0.83398"
                           yFract="0.18852204"
                           z3="14.7845"
                           zFract="0.8779617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11438"
                           xFract="0.4188867"
                           y3="3.90425"
                           yFract="0.88255507"
                           z3="8.4561"
                           zFract="0.50215644"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57835"
                           xFract="0.62842788"
                           y3="1.09425"
                           yFract="0.24735561"
                           z3="10.53655"
                           zFract="0.62570174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61812"
                           xFract="0.34435279"
                           y3="1.97608"
                           yFract="0.44669271"
                           z3="4.12449"
                           zFract="0.24492842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93774"
                           xFract="0.68924142"
                           y3="2.74187"
                           yFract="0.61979971"
                           z3="6.34762"
                           zFract="0.37694661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19777"
                           xFract="0.8630779"
                           y3="3.82952"
                           yFract="0.86566287"
                           z3="16.82523"
                           zFract="0.99914826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71439"
                           xFract="0.51735966"
                           y3="3.34003"
                           yFract="0.75501341"
                           z3="2.02525"
                           zFract="0.1202673"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.69941"
                           xFract="0.58761391"
                           y3="2.25551"
                           yFract="0.50985805"
                           z3="12.67789"
                           zFract="0.75286292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22601"
                           xFract="0.96921864"
                           y3="2.98765"
                           yFract="0.67535852"
                           z3="14.78641"
                           zFract="0.87807512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17914"
                           xFract="0.41261916"
                           y3="1.60836"
                           yFract="0.36356978"
                           z3="8.47941"
                           zFract="0.50354068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.31152"
                           xFract="0.64544279"
                           y3="3.4390"
                           yFract="0.77738569"
                           z3="10.69841"
                           zFract="0.63531362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s10s18;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92234"
                           xFract="0.8360855"
                           y3="4.06776"
                           yFract="0.91951693"
                           z3="4.08385"
                           zFract="0.24251506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6084"
                           xFract="0.18130441"
                           y3="0.55033"
                           yFract="0.12440214"
                           z3="6.30379"
                           zFract="0.37434382"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84118"
                           xFract="0.34802502"
                           y3="1.62222"
                           yFract="0.36670276"
                           z3="16.67487"
                           zFract="0.99021929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.54671"
                           xFract="0.02066128"
                           y3="1.12973"
                           yFract="0.25537517"
                           z3="2.0499"
                           zFract="0.12173112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.12294"
                           xFract="0.07906538"
                           y3="4.37657"
                           yFract="0.98932248"
                           z3="12.6911"
                           zFract="0.75364738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94312"
                           xFract="0.4726761"
                           y3="0.81647"
                           yFract="0.18456334"
                           z3="14.78615"
                           zFract="0.87805968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43963"
                           xFract="0.90841825"
                           y3="3.81176"
                           yFract="0.86164828"
                           z3="8.40566"
                           zFract="0.49916112"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.01961"
                           xFract="0.13177197"
                           y3="1.19983"
                           yFract="0.27122138"
                           z3="10.52212"
                           zFract="0.62484483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27771"
                           xFract="0.86130417"
                           y3="1.94332"
                           yFract="0.4392879"
                           z3="4.1801"
                           zFract="0.24823076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.71066"
                           xFract="0.16476388"
                           y3="2.68866"
                           yFract="0.60777101"
                           z3="6.38484"
                           zFract="0.37915688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30034"
                           xFract="0.37865977"
                           y3="3.87043"
                           yFract="0.87491002"
                           z3="16.74906"
                           zFract="0.99462499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73799"
                           xFract="0.03992835"
                           y3="3.36355"
                           yFract="0.76032956"
                           z3="1.99613"
                           zFract="0.11853804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.9132"
                           xFract="0.06804165"
                           y3="2.18371"
                           yFract="0.4936271"
                           z3="12.73306"
                           zFract="0.75613913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67865"
                           xFract="0.46651041"
                           y3="2.95204"
                           yFract="0.66730832"
                           z3="14.70578"
                           zFract="0.87328699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58694"
                           xFract="0.89038563"
                           y3="1.66502"
                           yFract="0.3763783"
                           z3="8.34694"
                           zFract="0.49567409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40409"
                           xFract="0.11317545"
                           y3="3.43328"
                           yFract="0.77609209"
                           z3="10.69224"
                           zFract="0.63494722"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59011"
                           xFract="0.36261413"
                           y3="4.23036"
                           yFract="0.95627208"
                           z3="4.23405"
                           zFract="0.25143452"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.18702"
                           xFract="0.6749801"
                           y3="0.45188"
                           yFract="0.10214811"
                           z3="6.26424"
                           zFract="0.37199518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38771"
                           xFract="0.85009719"
                           y3="1.65364"
                           yFract="0.37380581"
                           z3="16.76181"
                           zFract="0.99538213"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05673"
                           xFract="0.53458536"
                           y3="1.16744"
                           yFract="0.26390008"
                           z3="2.18914"
                           zFract="0.12999973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.33812"
                           xFract="0.5643818"
                           y3="4.40778"
                           yFract="0.99637804"
                           z3="12.60948"
                           zFract="0.74880046"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50812"
                           xFract="0.9784522"
                           y3="0.84867"
                           yFract="0.19184271"
                           z3="14.79257"
                           zFract="0.87844092"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11492"
                           xFract="0.41832775"
                           y3="3.90024"
                           yFract="0.88164861"
                           z3="8.45954"
                           zFract="0.50236072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57513"
                           xFract="0.62708885"
                           y3="1.08798"
                           yFract="0.24593827"
                           z3="10.53191"
                           zFract="0.62542619"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61813"
                           xFract="0.34460905"
                           y3="1.97833"
                           yFract="0.44720132"
                           z3="4.13047"
                           zFract="0.24528354"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93657"
                           xFract="0.68897847"
                           y3="2.74157"
                           yFract="0.61973189"
                           z3="6.3433"
                           zFract="0.37669008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19058"
                           xFract="0.86164775"
                           y3="3.82932"
                           yFract="0.86561766"
                           z3="16.81999"
                           zFract="0.99883709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71661"
                           xFract="0.51826105"
                           y3="3.34416"
                           yFract="0.75594699"
                           z3="2.02467"
                           zFract="0.12023286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.6898"
                           xFract="0.5861135"
                           y3="2.25888"
                           yFract="0.51061984"
                           z3="12.6732"
                           zFract="0.75258441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22186"
                           xFract="0.97037512"
                           y3="3.00507"
                           yFract="0.67929631"
                           z3="14.78954"
                           zFract="0.87826099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18716"
                           xFract="0.41472041"
                           y3="1.61306"
                           yFract="0.36463222"
                           z3="8.48639"
                           zFract="0.50395518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30618"
                           xFract="0.64398147"
                           y3="3.43532"
                           yFract="0.77655383"
                           z3="10.69639"
                           zFract="0.63519366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.325">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93465"
                           xFract="0.83764542"
                           y3="4.06024"
                           yFract="0.91781703"
                           z3="4.08562"
                           zFract="0.24262017"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.61343"
                           xFract="0.18009642"
                           y3="0.53093"
                           yFract="0.12001678"
                           z3="6.30481"
                           zFract="0.37440439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84697"
                           xFract="0.34998132"
                           y3="1.6295"
                           yFract="0.3683484"
                           z3="16.66873"
                           zFract="0.98985468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53958"
                           xFract="0.02341"
                           y3="1.1417"
                           yFract="0.25808098"
                           z3="2.0540"
                           zFract="0.12197459"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.1319"
                           xFract="0.07673264"
                           y3="4.37145"
                           yFract="0.98816511"
                           z3="12.69394"
                           zFract="0.75381603"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94096"
                           xFract="0.47354399"
                           y3="0.82789"
                           yFract="0.18714483"
                           z3="14.8027"
                           zFract="0.87904248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44106"
                           xFract="0.90862698"
                           y3="3.81113"
                           yFract="0.86150587"
                           z3="8.39749"
                           zFract="0.49867595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.02904"
                           xFract="0.13131837"
                           y3="1.21215"
                           yFract="0.27400631"
                           z3="10.52623"
                           zFract="0.62508889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28498"
                           xFract="0.8622572"
                           y3="1.93916"
                           yFract="0.43834753"
                           z3="4.18153"
                           zFract="0.24831568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.71711"
                           xFract="0.16369447"
                           y3="2.69037"
                           yFract="0.60815755"
                           z3="6.38121"
                           zFract="0.37894132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30014"
                           xFract="0.37939063"
                           y3="3.87655"
                           yFract="0.87629345"
                           z3="16.74781"
                           zFract="0.99455076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73333"
                           xFract="0.04042016"
                           y3="3.35983"
                           yFract="0.75948866"
                           z3="1.99664"
                           zFract="0.11856833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90831"
                           xFract="0.06757708"
                           y3="2.17113"
                           yFract="0.49078339"
                           z3="12.73124"
                           zFract="0.75603105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68368"
                           xFract="0.46819926"
                           y3="2.95827"
                           yFract="0.66871661"
                           z3="14.70045"
                           zFract="0.87297048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59084"
                           xFract="0.89037602"
                           y3="1.65818"
                           yFract="0.37483212"
                           z3="8.34718"
                           zFract="0.49568834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40809"
                           xFract="0.11073092"
                           y3="3.41858"
                           yFract="0.77276916"
                           z3="10.68721"
                           zFract="0.63464852"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58422"
                           xFract="0.36300766"
                           y3="4.22364"
                           yFract="0.95475302"
                           z3="4.2283"
                           zFract="0.25109307"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.17409"
                           xFract="0.67290209"
                           y3="0.45589"
                           yFract="0.10305456"
                           z3="6.26183"
                           zFract="0.37185207"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38681"
                           xFract="0.85111568"
                           y3="1.66421"
                           yFract="0.37619515"
                           z3="16.76088"
                           zFract="0.99532691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05599"
                           xFract="0.53337805"
                           y3="1.15804"
                           yFract="0.26177521"
                           z3="2.1878"
                           zFract="0.12992016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.33362"
                           xFract="0.56223611"
                           y3="4.39659"
                           yFract="0.99384854"
                           z3="12.61548"
                           zFract="0.74915677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51769"
                           xFract="0.98189107"
                           y3="0.86252"
                           yFract="0.19497351"
                           z3="14.80004"
                           zFract="0.87888452"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11541"
                           xFract="0.41769948"
                           y3="3.89553"
                           yFract="0.88058391"
                           z3="8.46347"
                           zFract="0.5025941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.57142"
                           xFract="0.62575449"
                           y3="1.0826"
                           yFract="0.24472213"
                           z3="10.52703"
                           zFract="0.6251364"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61842"
                           xFract="0.34488509"
                           y3="1.98027"
                           yFract="0.44763986"
                           z3="4.1371"
                           zFract="0.24567725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93489"
                           xFract="0.68854786"
                           y3="2.74067"
                           yFract="0.61952845"
                           z3="6.33806"
                           zFract="0.3763789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1828"
                           xFract="0.8601473"
                           y3="3.82952"
                           yFract="0.86566287"
                           z3="16.81472"
                           zFract="0.99852414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71937"
                           xFract="0.51925346"
                           y3="3.34816"
                           yFract="0.75685119"
                           z3="2.02431"
                           zFract="0.12021148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.68029"
                           xFract="0.58450609"
                           y3="2.26113"
                           yFract="0.51112845"
                           z3="12.66857"
                           zFract="0.75230946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21762"
                           xFract="0.9715897"
                           y3="3.02316"
                           yFract="0.68338555"
                           z3="14.79227"
                           zFract="0.87842311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1944"
                           xFract="0.41673339"
                           y3="1.61833"
                           yFract="0.3658235"
                           z3="8.4931"
                           zFract="0.50435365"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.30029"
                           xFract="0.64234806"
                           y3="3.43107"
                           yFract="0.77559312"
                           z3="10.69257"
                           zFract="0.63496682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.326">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94756"
                           xFract="0.83938044"
                           y3="4.05323"
                           yFract="0.91623243"
                           z3="4.08789"
                           zFract="0.24275497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.61857"
                           xFract="0.17889527"
                           y3="0.5114"
                           yFract="0.11560203"
                           z3="6.30547"
                           zFract="0.37444358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85252"
                           xFract="0.35190759"
                           y3="1.63693"
                           yFract="0.37002795"
                           z3="16.66489"
                           zFract="0.98962664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53204"
                           xFract="0.02621976"
                           y3="1.1535"
                           yFract="0.26074837"
                           z3="2.05795"
                           zFract="0.12220916"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.14149"
                           xFract="0.07438055"
                           y3="4.36725"
                           yFract="0.9872157"
                           z3="12.69743"
                           zFract="0.75402328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9394"
                           xFract="0.474483"
                           y3="0.8389"
                           yFract="0.18963364"
                           z3="14.81771"
                           zFract="0.87993384"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4424"
                           xFract="0.90892887"
                           y3="3.81148"
                           yFract="0.86158499"
                           z3="8.39017"
                           zFract="0.49824126"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.03869"
                           xFract="0.13086014"
                           y3="1.22481"
                           yFract="0.2768681"
                           z3="10.53061"
                           zFract="0.625349"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2921"
                           xFract="0.86319555"
                           y3="1.93513"
                           yFract="0.43743656"
                           z3="4.18322"
                           zFract="0.24841604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.7228"
                           xFract="0.16282018"
                           y3="2.69249"
                           yFract="0.60863678"
                           z3="6.37659"
                           zFract="0.37866697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30089"
                           xFract="0.37992874"
                           y3="3.88261"
                           yFract="0.87766331"
                           z3="16.74702"
                           zFract="0.99450384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72889"
                           xFract="0.04086212"
                           y3="3.35605"
                           yFract="0.75863419"
                           z3="1.99785"
                           zFract="0.11864018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90296"
                           xFract="0.06714153"
                           y3="2.15801"
                           yFract="0.48781762"
                           z3="12.72903"
                           zFract="0.75589981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68856"
                           xFract="0.47001358"
                           y3="2.96587"
                           yFract="0.67043459"
                           z3="14.69486"
                           zFract="0.87263852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59605"
                           xFract="0.89060026"
                           y3="1.65114"
                           yFract="0.37324073"
                           z3="8.34831"
                           zFract="0.49575545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41104"
                           xFract="0.10840944"
                           y3="3.40315"
                           yFract="0.76928121"
                           z3="10.68074"
                           zFract="0.6342643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57876"
                           xFract="0.36324354"
                           y3="4.21627"
                           yFract="0.95308704"
                           z3="4.22237"
                           zFract="0.25074092"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.16115"
                           xFract="0.67082213"
                           y3="0.4599"
                           yFract="0.10396102"
                           z3="6.25931"
                           zFract="0.37170242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38592"
                           xFract="0.85213725"
                           y3="1.67479"
                           yFract="0.37858676"
                           z3="16.76111"
                           zFract="0.99534056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05492"
                           xFract="0.53211406"
                           y3="1.14871"
                           yFract="0.25966617"
                           z3="2.18547"
                           zFract="0.1297818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.32928"
                           xFract="0.56013191"
                           y3="4.38549"
                           yFract="0.99133939"
                           z3="12.6227"
                           zFract="0.74958552"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52697"
                           xFract="0.98517935"
                           y3="0.87554"
                           yFract="0.19791668"
                           z3="14.80688"
                           zFract="0.87929071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11585"
                           xFract="0.41700188"
                           y3="3.89012"
                           yFract="0.87936098"
                           z3="8.46785"
                           zFract="0.5028542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56718"
                           xFract="0.62440905"
                           y3="1.07804"
                           yFract="0.24369134"
                           z3="10.5220"
                           zFract="0.6248377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61905"
                           xFract="0.34518474"
                           y3="1.98183"
                           yFract="0.44799249"
                           z3="4.14439"
                           zFract="0.24611016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93262"
                           xFract="0.68792942"
                           y3="2.73913"
                           yFract="0.61918033"
                           z3="6.33191"
                           zFract="0.37601369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17446"
                           xFract="0.85859148"
                           y3="3.8302"
                           yFract="0.86581658"
                           z3="16.80953"
                           zFract="0.99821593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.72275"
                           xFract="0.52035142"
                           y3="3.35202"
                           yFract="0.75772375"
                           z3="2.02417"
                           zFract="0.12020317"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.67096"
                           xFract="0.58279037"
                           y3="2.26211"
                           yFract="0.51134997"
                           z3="12.66401"
                           zFract="0.75203867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21343"
                           xFract="0.97288188"
                           y3="3.04185"
                           yFract="0.68761042"
                           z3="14.79448"
                           zFract="0.87855435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20081"
                           xFract="0.41864492"
                           y3="1.62414"
                           yFract="0.36713685"
                           z3="8.49949"
                           zFract="0.50473311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.29387"
                           xFract="0.64055325"
                           y3="3.42631"
                           yFract="0.77451712"
                           z3="10.68691"
                           zFract="0.6346307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96104"
                           xFract="0.84129033"
                           y3="4.04678"
                           yFract="0.91477441"
                           z3="4.09061"
                           zFract="0.24291649"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.62374"
                           xFract="0.17770451"
                           y3="0.49191"
                           yFract="0.11119631"
                           z3="6.30579"
                           zFract="0.37446258"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85771"
                           xFract="0.35378712"
                           y3="1.64457"
                           yFract="0.37175498"
                           z3="16.66354"
                           zFract="0.98954647"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.52413"
                           xFract="0.02907144"
                           y3="1.16503"
                           yFract="0.26335473"
                           z3="2.06173"
                           zFract="0.12243363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.15164"
                           xFract="0.07201603"
                           y3="4.36391"
                           yFract="0.98646069"
                           z3="12.70145"
                           zFract="0.754262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93861"
                           xFract="0.47552302"
                           y3="0.84947"
                           yFract="0.19202299"
                           z3="14.83096"
                           zFract="0.88072067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44367"
                           xFract="0.90932668"
                           y3="3.8128"
                           yFract="0.86188337"
                           z3="8.38376"
                           zFract="0.49786061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.04847"
                           xFract="0.1303968"
                           y3="1.23765"
                           yFract="0.27977058"
                           z3="10.53521"
                           zFract="0.62562216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29903"
                           xFract="0.86410802"
                           y3="1.9312"
                           yFract="0.43654818"
                           z3="4.18513"
                           zFract="0.24852946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.72764"
                           xFract="0.1621462"
                           y3="2.69491"
                           yFract="0.60918382"
                           z3="6.37103"
                           zFract="0.37833679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30257"
                           xFract="0.38027123"
                           y3="3.88855"
                           yFract="0.87900604"
                           z3="16.74672"
                           zFract="0.99448603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72475"
                           xFract="0.04124083"
                           y3="3.35223"
                           yFract="0.75777068"
                           z3="1.99971"
                           zFract="0.11875064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.8973"
                           xFract="0.06671581"
                           y3="2.14444"
                           yFract="0.48475012"
                           z3="12.72649"
                           zFract="0.75574898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69321"
                           xFract="0.4719445"
                           y3="2.9749"
                           yFract="0.67247583"
                           z3="14.68904"
                           zFract="0.87229291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60259"
                           xFract="0.89106678"
                           y3="1.64394"
                           yFract="0.37161317"
                           z3="8.35029"
                           zFract="0.49587303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41302"
                           xFract="0.10621229"
                           y3="3.38714"
                           yFract="0.76566215"
                           z3="10.67291"
                           zFract="0.63379933"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57371"
                           xFract="0.36332908"
                           y3="4.20828"
                           yFract="0.9512809"
                           z3="4.21628"
                           zFract="0.25037927"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.14829"
                           xFract="0.66875443"
                           y3="0.46388"
                           yFract="0.10486069"
                           z3="6.25671"
                           zFract="0.37154802"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38508"
                           xFract="0.85316861"
                           y3="1.68537"
                           yFract="0.38097837"
                           z3="16.76253"
                           zFract="0.99542489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05357"
                           xFract="0.53081221"
                           y3="1.13953"
                           yFract="0.25759103"
                           z3="2.18217"
                           zFract="0.12958583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.32505"
                           xFract="0.55806846"
                           y3="4.37456"
                           yFract="0.98886866"
                           z3="12.63108"
                           zFract="0.75008316"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53587"
                           xFract="0.98830282"
                           y3="0.88776"
                           yFract="0.20067901"
                           z3="14.81306"
                           zFract="0.8796577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11624"
                           xFract="0.41623721"
                           y3="3.88403"
                           yFract="0.87798434"
                           z3="8.47264"
                           zFract="0.50313865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.56237"
                           xFract="0.6230368"
                           y3="1.07423"
                           yFract="0.24283009"
                           z3="10.51695"
                           zFract="0.62453781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62011"
                           xFract="0.3455211"
                           y3="1.98297"
                           yFract="0.44825019"
                           z3="4.15232"
                           zFract="0.24658108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.92966"
                           xFract="0.6871013"
                           y3="2.73693"
                           yFract="0.61868302"
                           z3="6.32487"
                           zFract="0.37559563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16561"
                           xFract="0.85699911"
                           y3="3.83144"
                           yFract="0.86609688"
                           z3="16.80454"
                           zFract="0.99791961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.72681"
                           xFract="0.52156781"
                           y3="3.35575"
                           yFract="0.75856691"
                           z3="2.02428"
                           zFract="0.1202097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.66193"
                           xFract="0.5809774"
                           y3="2.26171"
                           yFract="0.51125955"
                           z3="12.65952"
                           zFract="0.75177204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20937"
                           xFract="0.9742549"
                           y3="3.06103"
                           yFract="0.69194605"
                           z3="14.79609"
                           zFract="0.87864996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20633"
                           xFract="0.42043421"
                           y3="1.63041"
                           yFract="0.36855419"
                           z3="8.5055"
                           zFract="0.50509001"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.28696"
                           xFract="0.63861391"
                           y3="3.42112"
                           yFract="0.77334392"
                           z3="10.6794"
                           zFract="0.63418473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.328">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.97503"
                           xFract="0.84336563"
                           y3="4.04091"
                           yFract="0.9134475"
                           z3="4.09377"
                           zFract="0.24310415"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.62887"
                           xFract="0.1765274"
                           y3="0.47261"
                           yFract="0.10683355"
                           z3="6.30575"
                           zFract="0.37446021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86243"
                           xFract="0.35560403"
                           y3="1.65247"
                           yFract="0.37354077"
                           z3="16.66484"
                           zFract="0.98962367"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51585"
                           xFract="0.03195599"
                           y3="1.17621"
                           yFract="0.26588197"
                           z3="2.06533"
                           zFract="0.12264741"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.16224"
                           xFract="0.06965271"
                           y3="4.36136"
                           yFract="0.98588426"
                           z3="12.70584"
                           zFract="0.7545227"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93873"
                           xFract="0.4766892"
                           y3="0.85958"
                           yFract="0.19430835"
                           z3="14.84222"
                           zFract="0.88138934"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44487"
                           xFract="0.90981704"
                           y3="3.81506"
                           yFract="0.86239425"
                           z3="8.37828"
                           zFract="0.49753518"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.05832"
                           xFract="0.1299175"
                           y3="1.25047"
                           yFract="0.28266853"
                           z3="10.53999"
                           zFract="0.62590602"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3057"
                           xFract="0.86497184"
                           y3="1.92729"
                           yFract="0.43566433"
                           z3="4.18722"
                           zFract="0.24865357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73161"
                           xFract="0.16166514"
                           y3="2.69753"
                           yFract="0.60977607"
                           z3="6.36461"
                           zFract="0.37795555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30521"
                           xFract="0.38041221"
                           y3="3.89437"
                           yFract="0.88032165"
                           z3="16.74696"
                           zFract="0.99450028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72098"
                           xFract="0.04154597"
                           y3="3.3484"
                           yFract="0.75690491"
                           z3="2.00217"
                           zFract="0.11889672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89152"
                           xFract="0.06627289"
                           y3="2.13051"
                           yFract="0.48160125"
                           z3="12.7237"
                           zFract="0.7555833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69761"
                           xFract="0.47399489"
                           y3="2.98542"
                           yFract="0.67485387"
                           z3="14.6831"
                           zFract="0.87194017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61047"
                           xFract="0.89178094"
                           y3="1.63661"
                           yFract="0.36995623"
                           z3="8.35308"
                           zFract="0.49603871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41416"
                           xFract="0.10412986"
                           y3="3.37069"
                           yFract="0.76194363"
                           z3="10.66382"
                           zFract="0.63325953"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56903"
                           xFract="0.36327776"
                           y3="4.19972"
                           yFract="0.94934591"
                           z3="4.21002"
                           zFract="0.25000753"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.13559"
                           xFract="0.66671241"
                           y3="0.46781"
                           yFract="0.10574907"
                           z3="6.25406"
                           zFract="0.37139065"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38434"
                           xFract="0.85421729"
                           y3="1.69593"
                           yFract="0.38336545"
                           z3="16.76515"
                           zFract="0.99558048"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05198"
                           xFract="0.52948824"
                           y3="1.13057"
                           yFract="0.25556562"
                           z3="2.17792"
                           zFract="0.12933345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.32085"
                           xFract="0.55604253"
                           y3="4.36391"
                           yFract="0.98646123"
                           z3="12.64049"
                           zFract="0.75064196"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5443"
                           xFract="0.99124613"
                           y3="0.8992"
                           yFract="0.20326502"
                           z3="14.81856"
                           zFract="0.87998431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1166"
                           xFract="0.41540268"
                           y3="3.87727"
                           yFract="0.87645624"
                           z3="8.47779"
                           zFract="0.50344448"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55697"
                           xFract="0.6216259"
                           y3="1.0711"
                           yFract="0.24212255"
                           z3="10.5120"
                           zFract="0.62424386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62168"
                           xFract="0.34590192"
                           y3="1.98362"
                           yFract="0.44839712"
                           z3="4.16087"
                           zFract="0.24708881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.92595"
                           xFract="0.68604837"
                           y3="2.73404"
                           yFract="0.61802973"
                           z3="6.31699"
                           zFract="0.37512768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15628"
                           xFract="0.85538624"
                           y3="3.83333"
                           yFract="0.86652411"
                           z3="16.79987"
                           zFract="0.99764229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73161"
                           xFract="0.52291324"
                           y3="3.35934"
                           yFract="0.75937843"
                           z3="2.02466"
                           zFract="0.12023227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.65329"
                           xFract="0.5790735"
                           y3="2.25983"
                           yFract="0.51083458"
                           z3="12.65507"
                           zFract="0.75150778"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20557"
                           xFract="0.97572064"
                           y3="3.08058"
                           yFract="0.69636533"
                           z3="14.79704"
                           zFract="0.87870637"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21093"
                           xFract="0.42209086"
                           y3="1.6371"
                           yFract="0.37006646"
                           z3="8.51107"
                           zFract="0.50542078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2796"
                           xFract="0.6365458"
                           y3="3.41557"
                           yFract="0.77208934"
                           z3="10.67008"
                           zFract="0.63363127"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9895"
                           xFract="0.84560722"
                           y3="4.03568"
                           yFract="0.91226526"
                           z3="4.09731"
                           zFract="0.24331437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.63389"
                           xFract="0.17537058"
                           y3="0.45368"
                           yFract="0.10255443"
                           z3="6.30535"
                           zFract="0.37443646"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86656"
                           xFract="0.35733821"
                           y3="1.66066"
                           yFract="0.37539212"
                           z3="16.6689"
                           zFract="0.98986477"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50726"
                           xFract="0.03485037"
                           y3="1.18694"
                           yFract="0.26830749"
                           z3="2.06874"
                           zFract="0.12284991"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.17322"
                           xFract="0.06729638"
                           y3="4.35953"
                           yFract="0.98547058"
                           z3="12.71046"
                           zFract="0.75479705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93989"
                           xFract="0.47800924"
                           y3="0.86925"
                           yFract="0.19649425"
                           z3="14.85131"
                           zFract="0.88192914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44603"
                           xFract="0.91040015"
                           y3="3.81821"
                           yFract="0.8631063"
                           z3="8.37377"
                           zFract="0.49726736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.06813"
                           xFract="0.1294223"
                           y3="1.26308"
                           yFract="0.28551902"
                           z3="10.54492"
                           zFract="0.62619878"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31208"
                           xFract="0.8657755"
                           y3="1.92335"
                           yFract="0.43477369"
                           z3="4.18941"
                           zFract="0.24878363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73464"
                           xFract="0.16137827"
                           y3="2.70024"
                           yFract="0.61038866"
                           z3="6.35739"
                           zFract="0.3775268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30882"
                           xFract="0.38034636"
                           y3="3.90004"
                           yFract="0.88160335"
                           z3="16.74778"
                           zFract="0.99454898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71766"
                           xFract="0.04176416"
                           y3="3.34458"
                           yFract="0.7560414"
                           z3="2.00516"
                           zFract="0.11907428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.88577"
                           xFract="0.06579697"
                           y3="2.11634"
                           yFract="0.47839813"
                           z3="12.72075"
                           zFract="0.75540811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70172"
                           xFract="0.47615466"
                           y3="2.99741"
                           yFract="0.67756421"
                           z3="14.67713"
                           zFract="0.87158564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61966"
                           xFract="0.89274024"
                           y3="1.62918"
                           yFract="0.36827668"
                           z3="8.35662"
                           zFract="0.49624893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41457"
                           xFract="0.10215981"
                           y3="3.35397"
                           yFract="0.75816407"
                           z3="10.65361"
                           zFract="0.63265322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56469"
                           xFract="0.36310111"
                           y3="4.19064"
                           yFract="0.94729338"
                           z3="4.20358"
                           zFract="0.2496251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.12316"
                           xFract="0.66471307"
                           y3="0.47165"
                           yFract="0.1066171"
                           z3="6.25141"
                           zFract="0.37123329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38376"
                           xFract="0.8552939"
                           y3="1.70646"
                           yFract="0.38574576"
                           z3="16.76899"
                           zFract="0.99580851"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05018"
                           xFract="0.52815706"
                           y3="1.12191"
                           yFract="0.25360803"
                           z3="2.17274"
                           zFract="0.12902584"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.31661"
                           xFract="0.55405285"
                           y3="4.35365"
                           yFract="0.98414196"
                           z3="12.65079"
                           zFract="0.75125361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55215"
                           xFract="0.99399564"
                           y3="0.90993"
                           yFract="0.20569054"
                           z3="14.82338"
                           zFract="0.88027054"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11693"
                           xFract="0.41450282"
                           y3="3.86988"
                           yFract="0.87478573"
                           z3="8.48322"
                           zFract="0.50376693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.55094"
                           xFract="0.62015948"
                           y3="1.06857"
                           yFract="0.24155064"
                           z3="10.50727"
                           zFract="0.62396297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62382"
                           xFract="0.34633555"
                           y3="1.98375"
                           yFract="0.44842651"
                           z3="4.17001"
                           zFract="0.24763158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.92145"
                           xFract="0.68476393"
                           y3="2.73047"
                           yFract="0.61722273"
                           z3="6.30832"
                           zFract="0.37461283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14653"
                           xFract="0.8537714"
                           y3="3.83593"
                           yFract="0.86711184"
                           z3="16.79561"
                           zFract="0.99738931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7372"
                           xFract="0.52439751"
                           y3="3.36279"
                           yFract="0.76015831"
                           z3="2.02531"
                           zFract="0.12027087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.64513"
                           xFract="0.57708613"
                           y3="2.25638"
                           yFract="0.5100547"
                           z3="12.65065"
                           zFract="0.7512453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20213"
                           xFract="0.97728397"
                           y3="3.10037"
                           yFract="0.70083885"
                           z3="14.79728"
                           zFract="0.87872062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21462"
                           xFract="0.42361006"
                           y3="1.64415"
                           yFract="0.37166011"
                           z3="8.51615"
                           zFract="0.50572245"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.27183"
                           xFract="0.63436803"
                           y3="3.40976"
                           yFract="0.77077599"
                           z3="10.65899"
                           zFract="0.6329727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.00438"
                           xFract="0.84800481"
                           y3="4.03112"
                           yFract="0.91123448"
                           z3="4.10121"
                           zFract="0.24354596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6387"
                           xFract="0.17423254"
                           y3="0.43528"
                           yFract="0.09839512"
                           z3="6.30459"
                           zFract="0.37439132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87004"
                           xFract="0.35898245"
                           y3="1.66918"
                           yFract="0.37731807"
                           z3="16.67576"
                           zFract="0.99027215"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49838"
                           xFract="0.03774162"
                           y3="1.19714"
                           yFract="0.2706132"
                           z3="2.07196"
                           zFract="0.12304113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.18449"
                           xFract="0.06495335"
                           y3="4.35832"
                           yFract="0.98519706"
                           z3="12.71514"
                           zFract="0.75507497"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94217"
                           xFract="0.4795022"
                           y3="0.87851"
                           yFract="0.19858747"
                           z3="14.8581"
                           zFract="0.88233235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44714"
                           xFract="0.91106729"
                           y3="3.82219"
                           yFract="0.86400598"
                           z3="8.37022"
                           zFract="0.49705655"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.07782"
                           xFract="0.12890424"
                           y3="1.27528"
                           yFract="0.28827682"
                           z3="10.54992"
                           zFract="0.6264957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31811"
                           xFract="0.86649934"
                           y3="1.91931"
                           yFract="0.43386045"
                           z3="4.19166"
                           zFract="0.24891724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73671"
                           xFract="0.16127594"
                           y3="2.70292"
                           yFract="0.61099447"
                           z3="6.34946"
                           zFract="0.37705588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31342"
                           xFract="0.38006635"
                           y3="3.90553"
                           yFract="0.88284437"
                           z3="16.74921"
                           zFract="0.9946339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71485"
                           xFract="0.04188702"
                           y3="3.3408"
                           yFract="0.75518693"
                           z3="2.00863"
                           zFract="0.11928034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.88023"
                           xFract="0.06526525"
                           y3="2.10204"
                           yFract="0.47516561"
                           z3="12.71771"
                           zFract="0.75522759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70549"
                           xFract="0.47841175"
                           y3="3.01085"
                           yFract="0.68060232"
                           z3="14.67126"
                           zFract="0.87123706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63015"
                           xFract="0.89394612"
                           y3="1.62168"
                           yFract="0.36658131"
                           z3="8.36084"
                           zFract="0.49649953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41439"
                           xFract="0.10029397"
                           y3="3.33715"
                           yFract="0.75436192"
                           z3="10.6424"
                           zFract="0.63198752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56064"
                           xFract="0.3628157"
                           y3="4.1811"
                           yFract="0.94513687"
                           z3="4.19697"
                           zFract="0.24923257"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.11111"
                           xFract="0.66277568"
                           y3="0.47538"
                           yFract="0.10746026"
                           z3="6.2488"
                           zFract="0.37107829"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38336"
                           xFract="0.85640123"
                           y3="1.71695"
                           yFract="0.38811702"
                           z3="16.77401"
                           zFract="0.99610662"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04823"
                           xFract="0.52683834"
                           y3="1.11362"
                           yFract="0.25173408"
                           z3="2.16668"
                           zFract="0.12866597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.31228"
                           xFract="0.55209641"
                           y3="4.34384"
                           yFract="0.98192441"
                           z3="12.66181"
                           zFract="0.75190802"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55936"
                           xFract="0.99654527"
                           y3="0.9200"
                           yFract="0.20796686"
                           z3="14.82754"
                           zFract="0.88051758"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11724"
                           xFract="0.4135402"
                           y3="3.8619"
                           yFract="0.87298186"
                           z3="8.48886"
                           zFract="0.50410186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.54427"
                           xFract="0.61862542"
                           y3="1.06655"
                           yFract="0.24109402"
                           z3="10.50288"
                           zFract="0.62370228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6266"
                           xFract="0.34683005"
                           y3="1.98331"
                           yFract="0.44832705"
                           z3="4.17968"
                           zFract="0.24820582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9161"
                           xFract="0.6832351"
                           y3="2.72621"
                           yFract="0.61625976"
                           z3="6.29896"
                           zFract="0.37405699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13642"
                           xFract="0.85217538"
                           y3="3.83932"
                           yFract="0.86787815"
                           z3="16.79187"
                           zFract="0.99716721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.74362"
                           xFract="0.52602956"
                           y3="3.36611"
                           yFract="0.76090879"
                           z3="2.02625"
                           zFract="0.12032669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.63755"
                           xFract="0.57503145"
                           y3="2.25133"
                           yFract="0.50891315"
                           z3="12.64623"
                           zFract="0.75098282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19917"
                           xFract="0.97895258"
                           y3="3.12026"
                           yFract="0.70533498"
                           z3="14.79679"
                           zFract="0.87869153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21737"
                           xFract="0.42497802"
                           y3="1.65149"
                           yFract="0.37331932"
                           z3="8.52068"
                           zFract="0.50599146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.26372"
                           xFract="0.63210109"
                           y3="3.40375"
                           yFract="0.76941743"
                           z3="10.64622"
                           zFract="0.63221437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.331">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01958"
                           xFract="0.85054529"
                           y3="4.02727"
                           yFract="0.91036419"
                           z3="4.10543"
                           zFract="0.24379656"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64322"
                           xFract="0.17311572"
                           y3="0.41757"
                           yFract="0.09439177"
                           z3="6.30345"
                           zFract="0.37432363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87278"
                           xFract="0.36052025"
                           y3="1.67804"
                           yFract="0.37932087"
                           z3="16.68543"
                           zFract="0.99084639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48926"
                           xFract="0.04060977"
                           y3="1.20672"
                           yFract="0.27277876"
                           z3="2.07499"
                           zFract="0.12322106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.19595"
                           xFract="0.0626319"
                           y3="4.35763"
                           yFract="0.98504108"
                           z3="12.71971"
                           zFract="0.75534635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94562"
                           xFract="0.48118125"
                           y3="0.88739"
                           yFract="0.2005948"
                           z3="14.86255"
                           zFract="0.88259661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44822"
                           xFract="0.91181559"
                           y3="3.82694"
                           yFract="0.86507972"
                           z3="8.36764"
                           zFract="0.49690334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08728"
                           xFract="0.12835888"
                           y3="1.28684"
                           yFract="0.29088996"
                           z3="10.55494"
                           zFract="0.62679381"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32373"
                           xFract="0.86712257"
                           y3="1.91509"
                           yFract="0.43290652"
                           z3="4.1939"
                           zFract="0.24905026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.7378"
                           xFract="0.16134738"
                           y3="2.70544"
                           yFract="0.61156412"
                           z3="6.34091"
                           zFract="0.37654815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31901"
                           xFract="0.37957105"
                           y3="3.91083"
                           yFract="0.88404243"
                           z3="16.75128"
                           zFract="0.99475682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71262"
                           xFract="0.04190199"
                           y3="3.33707"
                           yFract="0.75434377"
                           z3="2.01253"
                           zFract="0.11951194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87506"
                           xFract="0.06466223"
                           y3="2.08775"
                           yFract="0.47193536"
                           z3="12.71466"
                           zFract="0.75504647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7089"
                           xFract="0.48075434"
                           y3="3.02567"
                           yFract="0.68395238"
                           z3="14.66561"
                           zFract="0.87090154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64187"
                           xFract="0.89539167"
                           y3="1.61417"
                           yFract="0.36488368"
                           z3="8.36566"
                           zFract="0.49678576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41375"
                           xFract="0.09853061"
                           y3="3.32044"
                           yFract="0.75058462"
                           z3="10.63033"
                           zFract="0.63127076"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55684"
                           xFract="0.36243614"
                           y3="4.17116"
                           yFract="0.94288993"
                           z3="4.19019"
                           zFract="0.24882994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.09954"
                           xFract="0.66091758"
                           y3="0.47898"
                           yFract="0.10827404"
                           z3="6.24627"
                           zFract="0.37092805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38318"
                           xFract="0.85754598"
                           y3="1.72739"
                           yFract="0.39047698"
                           z3="16.78019"
                           zFract="0.99647361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04618"
                           xFract="0.52554978"
                           y3="1.10577"
                           yFract="0.24995958"
                           z3="2.15978"
                           zFract="0.12825622"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.30781"
                           xFract="0.5501736"
                           y3="4.33457"
                           yFract="0.97982893"
                           z3="12.67334"
                           zFract="0.75259272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56586"
                           xFract="0.99889148"
                           y3="0.9295"
                           yFract="0.21011433"
                           z3="14.83107"
                           zFract="0.88072721"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11754"
                           xFract="0.41252188"
                           y3="3.85341"
                           yFract="0.87106269"
                           z3="8.49462"
                           zFract="0.50444391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.53692"
                           xFract="0.61700684"
                           y3="1.06496"
                           yFract="0.2407346"
                           z3="10.49893"
                           zFract="0.62346771"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63009"
                           xFract="0.3473912"
                           y3="1.98223"
                           yFract="0.44808292"
                           z3="4.18985"
                           zFract="0.24880975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.90988"
                           xFract="0.68146023"
                           y3="2.72128"
                           yFract="0.61514533"
                           z3="6.2890"
                           zFract="0.37346553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12599"
                           xFract="0.85061165"
                           y3="3.84355"
                           yFract="0.86883434"
                           z3="16.78874"
                           zFract="0.99698134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7509"
                           xFract="0.52781528"
                           y3="3.3693"
                           yFract="0.7616299"
                           z3="2.02751"
                           zFract="0.12040151"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.63062"
                           xFract="0.57291866"
                           y3="2.24464"
                           yFract="0.50740088"
                           z3="12.64177"
                           zFract="0.75071797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1968"
                           xFract="0.98073103"
                           y3="3.1401"
                           yFract="0.70981981"
                           z3="14.79557"
                           zFract="0.87861908"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21923"
                           xFract="0.42619774"
                           y3="1.65906"
                           yFract="0.37503052"
                           z3="8.52459"
                           zFract="0.50622365"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.25532"
                           xFract="0.62976496"
                           y3="3.39763"
                           yFract="0.768034"
                           z3="10.63189"
                           zFract="0.6313634"/>
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                  <bondArray>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s8;s3s6s11s13;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s6s19;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s22s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.03502"
                           xFract="0.85321639"
                           y3="4.02416"
                           yFract="0.90966118"
                           z3="4.10991"
                           zFract="0.2440626"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64736"
                           xFract="0.17202059"
                           y3="0.40071"
                           yFract="0.09058057"
                           z3="6.30195"
                           zFract="0.37423455"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87476"
                           xFract="0.36194656"
                           y3="1.68723"
                           yFract="0.38139827"
                           z3="16.69779"
                           zFract="0.99158037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47994"
                           xFract="0.04343683"
                           y3="1.21559"
                           yFract="0.27478382"
                           z3="2.07784"
                           zFract="0.1233903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.2075"
                           xFract="0.0603403"
                           y3="4.35736"
                           yFract="0.98498005"
                           z3="12.72399"
                           zFract="0.75560052"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95026"
                           xFract="0.48305935"
                           y3="0.89597"
                           yFract="0.20253431"
                           z3="14.86464"
                           zFract="0.88272072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44928"
                           xFract="0.91263569"
                           y3="3.83236"
                           yFract="0.86630491"
                           z3="8.36601"
                           zFract="0.49680654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09638"
                           xFract="0.1277834"
                           y3="1.29751"
                           yFract="0.29330191"
                           z3="10.5599"
                           zFract="0.62708835"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32891"
                           xFract="0.86763367"
                           y3="1.91064"
                           yFract="0.4319006"
                           z3="4.19607"
                           zFract="0.24917912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73787"
                           xFract="0.16158572"
                           y3="2.70767"
                           yFract="0.61206821"
                           z3="6.33185"
                           zFract="0.37601013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32561"
                           xFract="0.37885882"
                           y3="3.91596"
                           yFract="0.88520206"
                           z3="16.75399"
                           zFract="0.99491775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71102"
                           xFract="0.04180381"
                           y3="3.33343"
                           yFract="0.75352094"
                           z3="2.01679"
                           zFract="0.11976491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87044"
                           xFract="0.06397075"
                           y3="2.07363"
                           yFract="0.46874354"
                           z3="12.71168"
                           zFract="0.7548695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71195"
                           xFract="0.48317"
                           y3="3.04176"
                           yFract="0.68758952"
                           z3="14.66036"
                           zFract="0.87058978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65474"
                           xFract="0.8970646"
                           y3="1.60668"
                           yFract="0.36319057"
                           z3="8.3710"
                           zFract="0.49710287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41282"
                           xFract="0.09685793"
                           y3="3.30403"
                           yFract="0.74687514"
                           z3="10.61754"
                           zFract="0.63051124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55322"
                           xFract="0.36198517"
                           y3="4.1609"
                           yFract="0.94057066"
                           z3="4.18323"
                           zFract="0.24841663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.08858"
                           xFract="0.65916193"
                           y3="0.48243"
                           yFract="0.10905391"
                           z3="6.24389"
                           zFract="0.37078672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38323"
                           xFract="0.85872557"
                           y3="1.73774"
                           yFract="0.3928166"
                           z3="16.78745"
                           zFract="0.99690474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04409"
                           xFract="0.52431216"
                           y3="1.09844"
                           yFract="0.24830264"
                           z3="2.15211"
                           zFract="0.12780075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.30316"
                           xFract="0.54828789"
                           y3="4.32594"
                           yFract="0.97787812"
                           z3="12.68516"
                           zFract="0.75329464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53656"
                           xFract="0.00103564"
                           y3="0.93851"
                           yFract="0.21214992"
                           z3="14.83402"
                           zFract="0.88090239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11784"
                           xFract="0.4114561"
                           y3="3.8445"
                           yFract="0.86904859"
                           z3="8.50039"
                           zFract="0.50478656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.5289"
                           xFract="0.61529665"
                           y3="1.06372"
                           yFract="0.2404543"
                           z3="10.49554"
                           zFract="0.6232664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63434"
                           xFract="0.34802653"
                           y3="1.98049"
                           yFract="0.44768959"
                           z3="4.20043"
                           zFract="0.24943804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9028"
                           xFract="0.67944579"
                           y3="2.71572"
                           yFract="0.61388849"
                           z3="6.27857"
                           zFract="0.37284615"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11532"
                           xFract="0.84910152"
                           y3="3.84867"
                           yFract="0.86999171"
                           z3="16.78629"
                           zFract="0.99683585"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.75905"
                           xFract="0.52975775"
                           y3="3.37237"
                           yFract="0.76232387"
                           z3="2.0291"
                           zFract="0.12049593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.62441"
                           xFract="0.5707626"
                           y3="2.23632"
                           yFract="0.50552014"
                           z3="12.63723"
                           zFract="0.75044837"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19509"
                           xFract="0.98261496"
                           y3="3.15973"
                           yFract="0.71425717"
                           z3="14.79363"
                           zFract="0.87850387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22023"
                           xFract="0.4272638"
                           y3="1.66676"
                           yFract="0.3767711"
                           z3="8.52782"
                           zFract="0.50641546"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2467"
                           xFract="0.62738349"
                           y3="3.39149"
                           yFract="0.76664605"
                           z3="10.61615"
                           zFract="0.6304287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.333">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.05058"
                           xFract="0.85599801"
                           y3="4.02182"
                           yFract="0.90913222"
                           z3="4.11461"
                           zFract="0.24434171"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65101"
                           xFract="0.17094368"
                           y3="0.38486"
                           yFract="0.08699769"
                           z3="6.30008"
                           zFract="0.3741235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87596"
                           xFract="0.36325409"
                           y3="1.69672"
                           yFract="0.38354348"
                           z3="16.71268"
                           zFract="0.9924646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47049"
                           xFract="0.04620119"
                           y3="1.22368"
                           yFract="0.27661257"
                           z3="2.08054"
                           zFract="0.12355064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.21904"
                           xFract="0.0580823"
                           y3="4.35737"
                           yFract="0.98498231"
                           z3="12.72781"
                           zFract="0.75582736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95608"
                           xFract="0.48514472"
                           y3="0.90434"
                           yFract="0.20442634"
                           z3="14.86444"
                           zFract="0.88270885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45033"
                           xFract="0.91352053"
                           y3="3.83837"
                           yFract="0.86766347"
                           z3="8.36531"
                           zFract="0.49676497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10502"
                           xFract="0.12717025"
                           y3="1.30705"
                           yFract="0.29545842"
                           z3="10.56472"
                           zFract="0.62737458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33359"
                           xFract="0.86801298"
                           y3="1.90589"
                           yFract="0.43082687"
                           z3="4.19809"
                           zFract="0.24929908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73694"
                           xFract="0.16197349"
                           y3="2.70949"
                           yFract="0.61247962"
                           z3="6.3224"
                           zFract="0.37544895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33321"
                           xFract="0.37793049"
                           y3="3.92091"
                           yFract="0.88632101"
                           z3="16.75736"
                           zFract="0.99511787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71008"
                           xFract="0.04158772"
                           y3="3.32989"
                           yFract="0.75272073"
                           z3="2.02137"
                           zFract="0.12003689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86654"
                           xFract="0.06317561"
                           y3="2.05984"
                           yFract="0.46562631"
                           z3="12.70886"
                           zFract="0.75470204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71464"
                           xFract="0.48564176"
                           y3="3.05897"
                           yFract="0.69147984"
                           z3="14.65566"
                           zFract="0.87031067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66866"
                           xFract="0.898951"
                           y3="1.59926"
                           yFract="0.36151328"
                           z3="8.37677"
                           zFract="0.49744551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41176"
                           xFract="0.09526834"
                           y3="3.28813"
                           yFract="0.74328095"
                           z3="10.60417"
                           zFract="0.62971728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54974"
                           xFract="0.36147967"
                           y3="4.1504"
                           yFract="0.93819714"
                           z3="4.17612"
                           zFract="0.24799441"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.07833"
                           xFract="0.6575238"
                           y3="0.48569"
                           yFract="0.10979083"
                           z3="6.24171"
                           zFract="0.37065726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38353"
                           xFract="0.85994507"
                           y3="1.74801"
                           yFract="0.39513813"
                           z3="16.79573"
                           zFract="0.99739644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04203"
                           xFract="0.52314144"
                           y3="1.09165"
                           yFract="0.24676776"
                           z3="2.14371"
                           zFract="0.12730192"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.29827"
                           xFract="0.54643318"
                           y3="4.3180"
                           yFract="0.97608328"
                           z3="12.69702"
                           zFract="0.75399893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53159"
                           xFract="0.00298173"
                           y3="0.94712"
                           yFract="0.21409621"
                           z3="14.83644"
                           zFract="0.8810461"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11816"
                           xFract="0.4103491"
                           y3="3.83526"
                           yFract="0.86695989"
                           z3="8.50607"
                           zFract="0.50512386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.52021"
                           xFract="0.61348356"
                           y3="1.06273"
                           yFract="0.2402305"
                           z3="10.49278"
                           zFract="0.6231025"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63939"
                           xFract="0.34873936"
                           y3="1.97805"
                           yFract="0.44713803"
                           z3="4.21134"
                           zFract="0.25008592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.89488"
                           xFract="0.6771991"
                           y3="2.70956"
                           yFract="0.61249603"
                           z3="6.2678"
                           zFract="0.37220659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10447"
                           xFract="0.84766241"
                           y3="3.85473"
                           yFract="0.87136157"
                           z3="16.78457"
                           zFract="0.99673371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.76806"
                           xFract="0.53185388"
                           y3="3.37531"
                           yFract="0.76298846"
                           z3="2.03105"
                           zFract="0.12061173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.61898"
                           xFract="0.56857838"
                           y3="2.2264"
                           yFract="0.50327772"
                           z3="12.63259"
                           zFract="0.75017283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19415"
                           xFract="0.98460667"
                           y3="3.17898"
                           yFract="0.71860863"
                           z3="14.79104"
                           zFract="0.87835007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22041"
                           xFract="0.42817838"
                           y3="1.67454"
                           yFract="0.37852977"
                           z3="8.53029"
                           zFract="0.50656213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.23795"
                           xFract="0.62498222"
                           y3="3.3854"
                           yFract="0.76526941"
                           z3="10.59918"
                           zFract="0.62942095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.334">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.06616"
                           xFract="0.8588717"
                           y3="4.02026"
                           yFract="0.90877959"
                           z3="4.11948"
                           zFract="0.24463091"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6541"
                           xFract="0.16988826"
                           y3="0.37017"
                           yFract="0.08367701"
                           z3="6.29785"
                           zFract="0.37399108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87637"
                           xFract="0.36443409"
                           y3="1.70645"
                           yFract="0.38574294"
                           z3="16.72989"
                           zFract="0.9934866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.46095"
                           xFract="0.04888482"
                           y3="1.2309"
                           yFract="0.27824465"
                           z3="2.0831"
                           zFract="0.12370266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.23048"
                           xFract="0.05586423"
                           y3="4.35756"
                           yFract="0.98502525"
                           z3="12.73101"
                           zFract="0.75601739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96301"
                           xFract="0.48743722"
                           y3="0.91262"
                           yFract="0.20629804"
                           z3="14.86209"
                           zFract="0.8825693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45139"
                           xFract="0.91446157"
                           y3="3.84486"
                           yFract="0.86913053"
                           z3="8.3655"
                           zFract="0.49677626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11305"
                           xFract="0.12651715"
                           y3="1.31518"
                           yFract="0.29729621"
                           z3="10.56935"
                           zFract="0.62764953"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33774"
                           xFract="0.86824785"
                           y3="1.90078"
                           yFract="0.42967175"
                           z3="4.1999"
                           zFract="0.24940656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.7350"
                           xFract="0.16249795"
                           y3="2.71077"
                           yFract="0.61276897"
                           z3="6.31269"
                           zFract="0.37487233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3418"
                           xFract="0.37679026"
                           y3="3.9257"
                           yFract="0.88740379"
                           z3="16.76136"
                           zFract="0.99535541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70983"
                           xFract="0.04125011"
                           y3="3.32647"
                           yFract="0.75194764"
                           z3="2.0262"
                           zFract="0.12032372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86352"
                           xFract="0.06226472"
                           y3="2.04655"
                           yFract="0.46262211"
                           z3="12.70628"
                           zFract="0.75454883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71699"
                           xFract="0.48814983"
                           y3="3.07709"
                           yFract="0.69557586"
                           z3="14.65171"
                           zFract="0.8700761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68349"
                           xFract="0.90102911"
                           y3="1.59196"
                           yFract="0.35986312"
                           z3="8.38287"
                           zFract="0.49780776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41073"
                           xFract="0.09375426"
                           y3="3.27295"
                           yFract="0.73984952"
                           z3="10.59038"
                           zFract="0.62889837"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54631"
                           xFract="0.36094629"
                           y3="4.13974"
                           yFract="0.93578745"
                           z3="4.16886"
                           zFract="0.24756329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.06892"
                           xFract="0.65602864"
                           y3="0.48876"
                           yFract="0.1104848"
                           z3="6.23977"
                           zFract="0.37054206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38406"
                           xFract="0.8611949"
                           y3="1.75815"
                           yFract="0.39743027"
                           z3="16.80491"
                           zFract="0.99794158"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04007"
                           xFract="0.52206038"
                           y3="1.08548"
                           yFract="0.24537303"
                           z3="2.13468"
                           zFract="0.12676569"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.29311"
                           xFract="0.54461264"
                           y3="4.31083"
                           yFract="0.9744625"
                           z3="12.70866"
                           zFract="0.75469016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5274"
                           xFract="0.00474236"
                           y3="0.95544"
                           yFract="0.21597694"
                           z3="14.83841"
                           zFract="0.88116308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11853"
                           xFract="0.40920858"
                           y3="3.82581"
                           yFract="0.86482372"
                           z3="8.51151"
                           zFract="0.5054469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.51084"
                           xFract="0.6115577"
                           y3="1.06192"
                           yFract="0.2400474"
                           z3="10.49072"
                           zFract="0.62298017"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64526"
                           xFract="0.34952908"
                           y3="1.97487"
                           yFract="0.44641919"
                           z3="4.22247"
                           zFract="0.25074686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.88616"
                           xFract="0.6747359"
                           y3="2.70287"
                           yFract="0.61098375"
                           z3="6.25685"
                           zFract="0.37155634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09354"
                           xFract="0.846315"
                           y3="3.86174"
                           yFract="0.87294618"
                           z3="16.78362"
                           zFract="0.9966773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.77792"
                           xFract="0.53410511"
                           y3="3.37815"
                           yFract="0.76363044"
                           z3="2.03336"
                           zFract="0.12074891"/>
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                           id="a29"
                           x3="1.61436"
                           xFract="0.56638207"
                           y3="2.21497"
                           yFract="0.50069397"
                           z3="12.62781"
                           zFract="0.74988897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19404"
                           xFract="0.98669871"
                           y3="3.19768"
                           yFract="0.72283576"
                           z3="14.78785"
                           zFract="0.87816063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21986"
                           xFract="0.42894778"
                           y3="1.6823"
                           yFract="0.38028392"
                           z3="8.53195"
                           zFract="0.50666071"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22917"
                           xFract="0.62259204"
                           y3="3.37946"
                           yFract="0.76392667"
                           z3="10.58121"
                           zFract="0.62835382"/>
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                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.335">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.08163"
                           xFract="0.86181542"
                           y3="4.01951"
                           yFract="0.90861006"
                           z3="4.12447"
                           zFract="0.24492723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65651"
                           xFract="0.16884438"
                           y3="0.35676"
                           yFract="0.08064569"
                           z3="6.29529"
                           zFract="0.37383905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87603"
                           xFract="0.36548648"
                           y3="1.71635"
                           yFract="0.38798084"
                           z3="16.74913"
                           zFract="0.99462914"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45141"
                           xFract="0.05146335"
                           y3="1.23719"
                           yFract="0.2796665"
                           z3="2.08556"
                           zFract="0.12384875"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.24175"
                           xFract="0.05368509"
                           y3="4.3578"
                           yFract="0.9850795"
                           z3="12.73345"
                           zFract="0.75616229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97098"
                           xFract="0.48993331"
                           y3="0.9209"
                           yFract="0.20816973"
                           z3="14.85775"
                           zFract="0.88231157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45247"
                           xFract="0.91544948"
                           y3="3.85173"
                           yFract="0.8706835"
                           z3="8.36651"
                           zFract="0.49683623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12035"
                           xFract="0.12581934"
                           y3="1.32165"
                           yFract="0.29875875"
                           z3="10.57368"
                           zFract="0.62790666"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34133"
                           xFract="0.86832674"
                           y3="1.89526"
                           yFract="0.42842396"
                           z3="4.20144"
                           zFract="0.24949801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.73209"
                           xFract="0.1631377"
                           y3="2.71139"
                           yFract="0.61290912"
                           z3="6.30284"
                           zFract="0.3742874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.35137"
                           xFract="0.37544462"
                           y3="3.93037"
                           yFract="0.88845944"
                           z3="16.76599"
                           zFract="0.99563036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71027"
                           xFract="0.04079325"
                           y3="3.32319"
                           yFract="0.75120619"
                           z3="2.03125"
                           zFract="0.12062361"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86154"
                           xFract="0.06122935"
                           y3="2.03396"
                           yFract="0.45977614"
                           z3="12.70401"
                           zFract="0.75441403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71903"
                           xFract="0.49067519"
                           y3="3.0959"
                           yFract="0.69982786"
                           z3="14.64867"
                           zFract="0.86989558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69909"
                           xFract="0.90327717"
                           y3="1.58483"
                           yFract="0.35825139"
                           z3="8.38921"
                           zFract="0.49818425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40991"
                           xFract="0.09230418"
                           y3="3.2587"
                           yFract="0.73662831"
                           z3="10.57632"
                           zFract="0.62806343"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54287"
                           xFract="0.36040583"
                           y3="4.1290"
                           yFract="0.93335967"
                           z3="4.16146"
                           zFract="0.24712384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.06046"
                           xFract="0.65469233"
                           y3="0.49159"
                           yFract="0.11112452"
                           z3="6.23814"
                           zFract="0.37044526"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38481"
                           xFract="0.86247085"
                           y3="1.76814"
                           yFract="0.39968851"
                           z3="16.81489"
                           zFract="0.99853423"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03827"
                           xFract="0.52108297"
                           y3="1.07995"
                           yFract="0.24412298"
                           z3="2.12511"
                           zFract="0.12619738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.28765"
                           xFract="0.54282493"
                           y3="4.30447"
                           yFract="0.97302482"
                           z3="12.71979"
                           zFract="0.7553511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52399"
                           xFract="0.00632881"
                           y3="0.96357"
                           yFract="0.21781473"
                           z3="14.84001"
                           zFract="0.8812581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11895"
                           xFract="0.40805149"
                           y3="3.8163"
                           yFract="0.86267398"
                           z3="8.51659"
                           zFract="0.50574857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.50084"
                           xFract="0.60951867"
                           y3="1.0612"
                           yFract="0.23988464"
                           z3="10.4894"
                           zFract="0.62290178"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65194"
                           xFract="0.35038921"
                           y3="1.97091"
                           yFract="0.44552404"
                           z3="4.2337"
                           zFract="0.25141374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.87673"
                           xFract="0.67208283"
                           y3="2.69573"
                           yFract="0.60936975"
                           z3="6.24589"
                           zFract="0.37090549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08262"
                           xFract="0.84507919"
                           y3="3.86972"
                           yFract="0.87475005"
                           z3="16.78346"
                           zFract="0.9966678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78857"
                           xFract="0.53649744"
                           y3="3.38087"
                           yFract="0.7642453"
                           z3="2.03606"
                           zFract="0.12090924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.61057"
                           xFract="0.56418888"
                           y3="2.20213"
                           yFract="0.49779149"
                           z3="12.62288"
                           zFract="0.74959621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19482"
                           xFract="0.98888586"
                           y3="3.21568"
                           yFract="0.72690466"
                           z3="14.78417"
                           zFract="0.8779421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21865"
                           xFract="0.42957329"
                           y3="1.68993"
                           yFract="0.38200868"
                           z3="8.53272"
                           zFract="0.50670644"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.22046"
                           xFract="0.6202393"
                           y3="3.37373"
                           yFract="0.7626314"
                           z3="10.56246"
                           zFract="0.62724037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.336">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09687"
                           xFract="0.86480452"
                           y3="4.01956"
                           yFract="0.90862136"
                           z3="4.12953"
                           zFract="0.24522772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65816"
                           xFract="0.16780996"
                           y3="0.34475"
                           yFract="0.07793083"
                           z3="6.29243"
                           zFract="0.37366922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87498"
                           xFract="0.36641117"
                           y3="1.72635"
                           yFract="0.39024134"
                           z3="16.77009"
                           zFract="0.99587383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44193"
                           xFract="0.05391936"
                           y3="1.2425"
                           yFract="0.28086683"
                           z3="2.08796"
                           zFract="0.12399127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.25278"
                           xFract="0.05154275"
                           y3="4.35795"
                           yFract="0.98511341"
                           z3="12.73498"
                           zFract="0.75625315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97988"
                           xFract="0.49262729"
                           y3="0.92932"
                           yFract="0.21007308"
                           z3="14.85165"
                           zFract="0.88194933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45359"
                           xFract="0.91647461"
                           y3="3.85886"
                           yFract="0.87229523"
                           z3="8.3683"
                           zFract="0.49694253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12678"
                           xFract="0.1250771"
                           y3="1.32622"
                           yFract="0.29979179"
                           z3="10.57767"
                           zFract="0.6281436"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34434"
                           xFract="0.86824011"
                           y3="1.88928"
                           yFract="0.42707218"
                           z3="4.20262"
                           zFract="0.24956809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.72823"
                           xFract="0.16387753"
                           y3="2.71125"
                           yFract="0.61287747"
                           z3="6.29298"
                           zFract="0.37370188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3619"
                           xFract="0.37390087"
                           y3="3.93495"
                           yFract="0.88949474"
                           z3="16.7712"
                           zFract="0.99593975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71141"
                           xFract="0.04021744"
                           y3="3.32007"
                           yFract="0.75050092"
                           z3="2.03644"
                           zFract="0.12093181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86074"
                           xFract="0.0600613"
                           y3="2.02224"
                           yFract="0.45712684"
                           z3="12.70213"
                           zFract="0.75430238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7208"
                           xFract="0.49319743"
                           y3="3.11515"
                           yFract="0.70417932"
                           z3="14.64672"
                           zFract="0.86977978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71528"
                           xFract="0.90566447"
                           y3="1.57791"
                           yFract="0.35668712"
                           z3="8.39568"
                           zFract="0.49856846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40946"
                           xFract="0.09091051"
                           y3="3.24559"
                           yFract="0.73366479"
                           z3="10.56212"
                           zFract="0.62722018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53934"
                           xFract="0.35988525"
                           y3="4.11828"
                           yFract="0.93093642"
                           z3="4.15395"
                           zFract="0.24667787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.05303"
                           xFract="0.65353054"
                           y3="0.49418"
                           yFract="0.11170998"
                           z3="6.23686"
                           zFract="0.37036925"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38575"
                           xFract="0.86376364"
                           y3="1.77795"
                           yFract="0.40190606"
                           z3="16.82552"
                           zFract="0.99916548"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03673"
                           xFract="0.52023219"
                           y3="1.07509"
                           yFract="0.24302437"
                           z3="2.1151"
                           zFract="0.12560295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.28187"
                           xFract="0.54107403"
                           y3="4.29899"
                           yFract="0.97178607"
                           z3="12.73014"
                           zFract="0.75596573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52133"
                           xFract="0.00775939"
                           y3="0.97162"
                           yFract="0.21963443"
                           z3="14.84134"
                           zFract="0.88133708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11948"
                           xFract="0.40687965"
                           y3="3.80685"
                           yFract="0.86053781"
                           z3="8.52114"
                           zFract="0.50601877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.49024"
                           xFract="0.60736445"
                           y3="1.0605"
                           yFract="0.23972641"
                           z3="10.48888"
                           zFract="0.6228709"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65944"
                           xFract="0.35132058"
                           y3="1.96616"
                           yFract="0.4444503"
                           z3="4.24488"
                           zFract="0.25207765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.86669"
                           xFract="0.66926854"
                           y3="2.68822"
                           yFract="0.60767212"
                           z3="6.23509"
                           zFract="0.37026414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07178"
                           xFract="0.84396868"
                           y3="3.87867"
                           yFract="0.87677319"
                           z3="16.78408"
                           zFract="0.99670461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.79997"
                           xFract="0.53902641"
                           y3="3.3835"
                           yFract="0.76483981"
                           z3="2.03917"
                           zFract="0.12109393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60761"
                           xFract="0.56201351"
                           y3="2.18801"
                           yFract="0.49459967"
                           z3="12.6178"
                           zFract="0.74929454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19655"
                           xFract="0.99116065"
                           y3="3.23281"
                           yFract="0.73077689"
                           z3="14.7801"
                           zFract="0.87770041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21689"
                           xFract="0.43006852"
                           y3="1.69736"
                           yFract="0.38368823"
                           z3="8.53256"
                           zFract="0.50669694"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21191"
                           xFract="0.61795178"
                           y3="3.3683"
                           yFract="0.76140395"
                           z3="10.5432"
                           zFract="0.62609664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17s20;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11172"
                           xFract="0.86780883"
                           y3="4.02042"
                           yFract="0.90881577"
                           z3="4.13459"
                           zFract="0.2455282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65899"
                           xFract="0.16678116"
                           y3="0.33421"
                           yFract="0.07554826"
                           z3="6.28929"
                           zFract="0.37348275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87326"
                           xFract="0.36720697"
                           y3="1.73637"
                           yFract="0.39250636"
                           z3="16.79241"
                           zFract="0.99719928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.43259"
                           xFract="0.05623155"
                           y3="1.24678"
                           yFract="0.28183433"
                           z3="2.09034"
                           zFract="0.1241326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.26348"
                           xFract="0.04944242"
                           y3="4.3579"
                           yFract="0.9851021"
                           z3="12.73548"
                           zFract="0.75628284"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98957"
                           xFract="0.49550305"
                           y3="0.93798"
                           yFract="0.21203067"
                           z3="14.84404"
                           zFract="0.88149742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45477"
                           xFract="0.91752504"
                           y3="3.86611"
                           yFract="0.87393409"
                           z3="8.37079"
                           zFract="0.4970904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13224"
                           xFract="0.12428174"
                           y3="1.32864"
                           yFract="0.30033883"
                           z3="10.58126"
                           zFract="0.62835679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34675"
                           xFract="0.8679795"
                           y3="1.8828"
                           yFract="0.42560738"
                           z3="4.20341"
                           zFract="0.249615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.7235"
                           xFract="0.1646916"
                           y3="2.71026"
                           yFract="0.61265368"
                           z3="6.28325"
                           zFract="0.37312407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37334"
                           xFract="0.37217332"
                           y3="3.93948"
                           yFract="0.89051875"
                           z3="16.77696"
                           zFract="0.9962818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71322"
                           xFract="0.03952968"
                           y3="3.31712"
                           yFract="0.74983407"
                           z3="2.04174"
                           zFract="0.12124654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86125"
                           xFract="0.05875662"
                           y3="2.01158"
                           yFract="0.45471715"
                           z3="12.70068"
                           zFract="0.75421628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72237"
                           xFract="0.49570312"
                           y3="3.1346"
                           yFract="0.70857599"
                           z3="14.64602"
                           zFract="0.86973821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73186"
                           xFract="0.9081575"
                           y3="1.57125"
                           yFract="0.35518164"
                           z3="8.40219"
                           zFract="0.49895505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40954"
                           xFract="0.08956002"
                           y3="3.23378"
                           yFract="0.73099514"
                           z3="10.54795"
                           zFract="0.62637871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53564"
                           xFract="0.359407"
                           y3="4.10764"
                           yFract="0.92853125"
                           z3="4.14636"
                           zFract="0.24622715"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.04674"
                           xFract="0.65256139"
                           y3="0.4965"
                           yFract="0.11223442"
                           z3="6.23598"
                           zFract="0.37031699"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38684"
                           xFract="0.86506207"
                           y3="1.78755"
                           yFract="0.40407614"
                           z3="16.83667"
                           zFract="0.99982761"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03551"
                           xFract="0.51952091"
                           y3="1.07091"
                           yFract="0.24207948"
                           z3="2.10476"
                           zFract="0.12498892"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.27576"
                           xFract="0.53935912"
                           y3="4.2944"
                           yFract="0.9707485"
                           z3="12.73942"
                           zFract="0.75651681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51938"
                           xFract="0.00905325"
                           y3="0.97969"
                           yFract="0.22145865"
                           z3="14.84248"
                           zFract="0.88140478"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12013"
                           xFract="0.40571257"
                           y3="3.79765"
                           yFract="0.85845815"
                           z3="8.52501"
                           zFract="0.50624859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.47907"
                           xFract="0.60509299"
                           y3="1.05975"
                           yFract="0.23955687"
                           z3="10.48914"
                           zFract="0.62288634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6677"
                           xFract="0.35230805"
                           y3="1.96059"
                           yFract="0.44319121"
                           z3="4.25584"
                           zFract="0.2527285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85615"
                           xFract="0.66632697"
                           y3="2.68045"
                           yFract="0.60591571"
                           z3="6.22465"
                           zFract="0.36964417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06114"
                           xFract="0.84300469"
                           y3="3.88857"
                           yFract="0.87901109"
                           z3="16.78548"
                           zFract="0.99678775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.81204"
                           xFract="0.54167525"
                           y3="3.38603"
                           yFract="0.76541172"
                           z3="2.04271"
                           zFract="0.12130415"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60545"
                           xFract="0.55986928"
                           y3="2.17278"
                           yFract="0.49115693"
                           z3="12.61255"
                           zFract="0.74898277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19923"
                           xFract="0.99350952"
                           y3="3.24895"
                           yFract="0.73442534"
                           z3="14.77574"
                           zFract="0.87744149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21469"
                           xFract="0.43044031"
                           y3="1.70446"
                           yFract="0.38529318"
                           z3="8.53142"
                           zFract="0.50662924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20364"
                           xFract="0.61575864"
                           y3="3.36322"
                           yFract="0.76025561"
                           z3="10.52369"
                           zFract="0.62493806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s3s11s14s19;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s19s27;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12607"
                           xFract="0.87080229"
                           y3="4.02205"
                           yFract="0.90918423"
                           z3="4.13963"
                           zFract="0.24582749"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65894"
                           xFract="0.16575302"
                           y3="0.3252"
                           yFract="0.07351155"
                           z3="6.28594"
                           zFract="0.37328381"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87093"
                           xFract="0.36787883"
                           y3="1.74635"
                           yFract="0.39476233"
                           z3="16.81573"
                           zFract="0.99858411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.42347"
                           xFract="0.05838313"
                           y3="1.25002"
                           yFract="0.28256673"
                           z3="2.09276"
                           zFract="0.12427631"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.27381"
                           xFract="0.04737722"
                           y3="4.35752"
                           yFract="0.9850162"
                           z3="12.73487"
                           zFract="0.75624661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99993"
                           xFract="0.49855066"
                           y3="0.9470"
                           yFract="0.21406964"
                           z3="14.83517"
                           zFract="0.88097068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45604"
                           xFract="0.91859535"
                           y3="3.87338"
                           yFract="0.87557748"
                           z3="8.37389"
                           zFract="0.49727449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13664"
                           xFract="0.12343168"
                           y3="1.32874"
                           yFract="0.30036144"
                           z3="10.5844"
                           zFract="0.62854326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34858"
                           xFract="0.86754883"
                           y3="1.87582"
                           yFract="0.42402955"
                           z3="4.20375"
                           zFract="0.24963519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.71796"
                           xFract="0.16556252"
                           y3="2.70837"
                           yFract="0.61222645"
                           z3="6.27376"
                           zFract="0.37256052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38565"
                           xFract="0.37027546"
                           y3="3.94401"
                           yFract="0.89154275"
                           z3="16.78319"
                           zFract="0.99665176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71566"
                           xFract="0.03873781"
                           y3="3.31434"
                           yFract="0.74920565"
                           z3="2.04711"
                           zFract="0.12156543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86315"
                           xFract="0.05731771"
                           y3="2.00214"
                           yFract="0.45258324"
                           z3="12.69971"
                           zFract="0.75415868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72382"
                           xFract="0.49817627"
                           y3="3.15397"
                           yFract="0.71295458"
                           z3="14.64672"
                           zFract="0.86977978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74863"
                           xFract="0.91072277"
                           y3="1.5649"
                           yFract="0.35374622"
                           z3="8.40865"
                           zFract="0.49933867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41029"
                           xFract="0.08824452"
                           y3="3.22344"
                           yFract="0.72865779"
                           z3="10.53393"
                           zFract="0.62554615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5317"
                           xFract="0.35899494"
                           y3="4.09717"
                           yFract="0.92616451"
                           z3="4.13874"
                           zFract="0.24577464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.04166"
                           xFract="0.65179522"
                           y3="0.49852"
                           yFract="0.11269104"
                           z3="6.23553"
                           zFract="0.37029027"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38803"
                           xFract="0.86635181"
                           y3="1.7969"
                           yFract="0.40618971"
                           z3="0.00862"
                           zFract="0.00051189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03471"
                           xFract="0.51896871"
                           y3="1.06741"
                           yFract="0.24128831"
                           z3="2.09423"
                           zFract="0.12436361"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.26929"
                           xFract="0.53767659"
                           y3="4.29072"
                           yFract="0.96991663"
                           z3="12.74735"
                           zFract="0.75698773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51807"
                           xFract="0.01023425"
                           y3="0.98787"
                           yFract="0.22330774"
                           z3="14.84353"
                           zFract="0.88146713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12093"
                           xFract="0.40455908"
                           y3="3.78883"
                           yFract="0.85646439"
                           z3="8.52803"
                           zFract="0.50642793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.46742"
                           xFract="0.60271399"
                           y3="1.05888"
                           yFract="0.2393602"
                           z3="10.49018"
                           zFract="0.6229481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67668"
                           xFract="0.35334492"
                           y3="1.95421"
                           yFract="0.44174901"
                           z3="4.26639"
                           zFract="0.253355"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84528"
                           xFract="0.66330385"
                           y3="2.67253"
                           yFract="0.60412539"
                           z3="6.21478"
                           zFract="0.36905805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.05077"
                           xFract="0.84219867"
                           y3="3.8994"
                           yFract="0.8814592"
                           z3="16.7876"
                           zFract="0.99691364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82468"
                           xFract="0.54442663"
                           y3="3.38848"
                           yFract="0.76596555"
                           z3="2.04669"
                           zFract="0.12154049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60405"
                           xFract="0.55776985"
                           y3="2.15663"
                           yFract="0.48750622"
                           z3="12.60717"
                           zFract="0.74866329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20289"
                           xFract="0.9959214"
                           y3="3.26395"
                           yFract="0.73781609"
                           z3="14.77124"
                           zFract="0.87717427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21217"
                           xFract="0.43070312"
                           y3="1.71115"
                           yFract="0.38680545"
                           z3="8.52924"
                           zFract="0.50649978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19574"
                           xFract="0.61368314"
                           y3="3.35854"
                           yFract="0.7591977"
                           z3="10.50421"
                           zFract="0.62378126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s8;s3s6s11;s7;s5s8s13;s1s10s12;s2s9s15;;s4s9s19;s5s13s14;s3s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s3s11s14;s1s4s12s17s20s25;s6s13s14s21s24;s6s14s27;s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.339">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13977"
                           xFract="0.8737544"
                           y3="4.02444"
                           yFract="0.90972449"
                           z3="4.14459"
                           zFract="0.24612204"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65799"
                           xFract="0.16472387"
                           y3="0.31774"
                           yFract="0.07182522"
                           z3="6.28243"
                           zFract="0.37307538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86804"
                           xFract="0.36842863"
                           y3="1.75622"
                           yFract="0.39699344"
                           z3="0.0001"
                           zFract="0.00000594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41466"
                           xFract="0.06035308"
                           y3="1.25219"
                           yFract="0.28305726"
                           z3="2.09528"
                           zFract="0.12442596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.28372"
                           xFract="0.04534451"
                           y3="4.3567"
                           yFract="0.98483084"
                           z3="12.73304"
                           zFract="0.75613794"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01081"
                           xFract="0.50175093"
                           y3="0.95647"
                           yFract="0.21621034"
                           z3="14.82534"
                           zFract="0.88038694"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45741"
                           xFract="0.91967394"
                           y3="3.88055"
                           yFract="0.87719825"
                           z3="8.37753"
                           zFract="0.49749065"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1399"
                           xFract="0.12252675"
                           y3="1.32638"
                           yFract="0.29982796"
                           z3="10.58707"
                           zFract="0.62870181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34982"
                           xFract="0.86694389"
                           y3="1.86832"
                           yFract="0.42233418"
                           z3="4.20359"
                           zFract="0.24962569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.71171"
                           xFract="0.16646506"
                           y3="2.70553"
                           yFract="0.61158447"
                           z3="6.26462"
                           zFract="0.37201775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39875"
                           xFract="0.36822973"
                           y3="3.9486"
                           yFract="0.89258031"
                           z3="16.78984"
                           zFract="0.99704666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7187"
                           xFract="0.03784995"
                           y3="3.31175"
                           yFract="0.74862018"
                           z3="2.0525"
                           zFract="0.12188551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.86651"
                           xFract="0.05574782"
                           y3="1.99407"
                           yFract="0.45075902"
                           z3="12.69923"
                           zFract="0.75413017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72521"
                           xFract="0.50060038"
                           y3="3.17301"
                           yFract="0.71725857"
                           z3="14.64894"
                           zFract="0.86991161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76538"
                           xFract="0.91332255"
                           y3="1.55889"
                           yFract="0.35238767"
                           z3="8.41495"
                           zFract="0.49971279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41183"
                           xFract="0.08695294"
                           y3="3.21468"
                           yFract="0.72667759"
                           z3="10.5202"
                           zFract="0.62473081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52744"
                           xFract="0.35866926"
                           y3="4.08691"
                           yFract="0.92384524"
                           z3="4.13112"
                           zFract="0.24532214"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03782"
                           xFract="0.65123676"
                           y3="0.50023"
                           yFract="0.11307758"
                           z3="6.23555"
                           zFract="0.37029146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38928"
                           xFract="0.86762165"
                           y3="1.80597"
                           yFract="0.40823998"
                           z3="0.02038"
                           zFract="0.00121024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03439"
                           xFract="0.51858508"
                           y3="1.06457"
                           yFract="0.24064633"
                           z3="2.08366"
                           zFract="0.12373592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.26247"
                           xFract="0.536025"
                           y3="4.28792"
                           yFract="0.96928369"
                           z3="12.75367"
                           zFract="0.75736303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51732"
                           xFract="0.01132596"
                           y3="0.99623"
                           yFract="0.22519752"
                           z3="14.84456"
                           zFract="0.8815283"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12194"
                           xFract="0.40342777"
                           y3="3.78057"
                           yFract="0.85459722"
                           z3="8.53003"
                           zFract="0.50654669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45534"
                           xFract="0.60023048"
                           y3="1.05783"
                           yFract="0.23912285"
                           z3="10.49196"
                           zFract="0.62305381"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68629"
                           xFract="0.3544113"
                           y3="1.9470"
                           yFract="0.44011919"
                           z3="4.27633"
                           zFract="0.25394528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.83423"
                           xFract="0.6602421"
                           y3="2.66458"
                           yFract="0.60232829"
                           z3="6.20567"
                           zFract="0.36851707"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04077"
                           xFract="0.84156681"
                           y3="3.91113"
                           yFract="0.88411077"
                           z3="16.79041"
                           zFract="0.99708051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83778"
                           xFract="0.54725901"
                           y3="3.39085"
                           yFract="0.76650129"
                           z3="2.05113"
                           zFract="0.12180416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60334"
                           xFract="0.55572413"
                           y3="2.13976"
                           yFract="0.48369276"
                           z3="12.60168"
                           zFract="0.74833727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20753"
                           xFract="0.99838836"
                           y3="3.27774"
                           yFract="0.74093331"
                           z3="14.76671"
                           zFract="0.87690526"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20946"
                           xFract="0.4308677"
                           y3="1.7173"
                           yFract="0.38819566"
                           z3="8.5260"
                           zFract="0.50630738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18832"
                           xFract="0.61175134"
                           y3="3.3543"
                           yFract="0.75823924"
                           z3="10.48504"
                           zFract="0.62264287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20s25;s6s13s14s21s24;s6s14s27;s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1527"
                           xFract="0.87663488"
                           y3="4.02753"
                           yFract="0.91042299"
                           z3="4.14943"
                           zFract="0.24640946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65612"
                           xFract="0.16368756"
                           y3="0.31181"
                           yFract="0.07048475"
                           z3="6.27882"
                           zFract="0.372861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86465"
                           xFract="0.36886359"
                           y3="1.76594"
                           yFract="0.39919065"
                           z3="0.02429"
                           zFract="0.00144244"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.40623"
                           xFract="0.06212883"
                           y3="1.2533"
                           yFract="0.28330818"
                           z3="2.09798"
                           zFract="0.1245863"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.29319"
                           xFract="0.0433369"
                           y3="4.35534"
                           yFract="0.98452341"
                           z3="12.72996"
                           zFract="0.75595504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02206"
                           xFract="0.50508466"
                           y3="0.96648"
                           yFract="0.2184731"
                           z3="14.81483"
                           zFract="0.87976281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45894"
                           xFract="0.92075899"
                           y3="3.8875"
                           yFract="0.8787693"
                           z3="8.38159"
                           zFract="0.49773174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14201"
                           xFract="0.1215576"
                           y3="1.32146"
                           yFract="0.29871579"
                           z3="10.58927"
                           zFract="0.62883246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35049"
                           xFract="0.86616859"
                           y3="1.8603"
                           yFract="0.42052126"
                           z3="4.2029"
                           zFract="0.24958471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.70484"
                           xFract="0.1673816"
                           y3="2.70174"
                           yFract="0.61072774"
                           z3="6.25592"
                           zFract="0.37150111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4126"
                           xFract="0.3660496"
                           y3="3.9533"
                           yFract="0.89364275"
                           z3="16.79684"
                           zFract="0.99746235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72227"
                           xFract="0.03688094"
                           y3="3.30936"
                           yFract="0.74807992"
                           z3="2.0579"
                           zFract="0.12220619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87138"
                           xFract="0.05405414"
                           y3="1.98752"
                           yFract="0.44927839"
                           z3="12.69924"
                           zFract="0.75413076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72663"
                           xFract="0.50296933"
                           y3="3.19151"
                           yFract="0.72144049"
                           z3="14.65276"
                           zFract="0.87013846"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7819"
                           xFract="0.91592251"
                           y3="1.55328"
                           yFract="0.35111953"
                           z3="8.42104"
                           zFract="0.50007444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41425"
                           xFract="0.08567332"
                           y3="3.20755"
                           yFract="0.72506586"
                           z3="10.5069"
                           zFract="0.623941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52278"
                           xFract="0.35845353"
                           y3="4.07693"
                           yFract="0.92158926"
                           z3="4.12354"
                           zFract="0.24487201"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03528"
                           xFract="0.65089323"
                           y3="0.50159"
                           yFract="0.11338501"
                           z3="6.23606"
                           zFract="0.37032174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39052"
                           xFract="0.8688545"
                           y3="1.81473"
                           yFract="0.41022018"
                           z3="0.03222"
                           zFract="0.00191335"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03464"
                           xFract="0.5183831"
                           y3="1.06235"
                           yFract="0.2401445"
                           z3="2.0732"
                           zFract="0.12311476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.25531"
                           xFract="0.53440067"
                           y3="4.28595"
                           yFract="0.96883837"
                           z3="12.75817"
                           zFract="0.75763026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51705"
                           xFract="0.01235083"
                           y3="1.00483"
                           yFract="0.22714155"
                           z3="14.84567"
                           zFract="0.88159421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12318"
                           xFract="0.40233281"
                           y3="3.77303"
                           yFract="0.8528928"
                           z3="8.53085"
                           zFract="0.50659539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44292"
                           xFract="0.59765441"
                           y3="1.05655"
                           yFract="0.2388335"
                           z3="10.49441"
                           zFract="0.6231993"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69646"
                           xFract="0.35549351"
                           y3="1.93896"
                           yFract="0.43830175"
                           z3="4.28545"
                           zFract="0.25448686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.82319"
                           xFract="0.65719248"
                           y3="2.65672"
                           yFract="0.60055154"
                           z3="6.19754"
                           zFract="0.36803427"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03121"
                           xFract="0.84111602"
                           y3="3.9237"
                           yFract="0.88695221"
                           z3="16.79383"
                           zFract="0.99728361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85122"
                           xFract="0.55015118"
                           y3="3.39316"
                           yFract="0.76702347"
                           z3="2.05605"
                           zFract="0.12209633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60324"
                           xFract="0.55374244"
                           y3="2.1224"
                           yFract="0.47976854"
                           z3="12.59611"
                           zFract="0.7480065"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89505"
                           xFract="0.00089679"
                           y3="3.29025"
                           yFract="0.74376007"
                           z3="14.76227"
                           zFract="0.87664159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2067"
                           xFract="0.43095355"
                           y3="1.72284"
                           yFract="0.38944797"
                           z3="8.52168"
                           zFract="0.50605084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18145"
                           xFract="0.60998146"
                           y3="3.35054"
                           yFract="0.7573893"
                           z3="10.46646"
                           zFract="0.62153952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;s7;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20s25;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.341">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16476"
                           xFract="0.87941965"
                           y3="4.03128"
                           yFract="0.91127068"
                           z3="4.15413"
                           zFract="0.24668856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.65335"
                           xFract="0.16264346"
                           y3="0.30737"
                           yFract="0.06948108"
                           z3="6.27519"
                           zFract="0.37264544"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86082"
                           xFract="0.3691932"
                           y3="1.77549"
                           yFract="0.40134942"
                           z3="0.04838"
                           zFract="0.00287299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39828"
                           xFract="0.06369195"
                           y3="1.25336"
                           yFract="0.28332174"
                           z3="2.10091"
                           zFract="0.12476029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.30221"
                           xFract="0.04134618"
                           y3="4.35335"
                           yFract="0.98407357"
                           z3="12.72559"
                           zFract="0.75569553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03356"
                           xFract="0.50853403"
                           y3="0.97708"
                           yFract="0.22086923"
                           z3="14.80389"
                           zFract="0.87911315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46064"
                           xFract="0.92184001"
                           y3="3.89412"
                           yFract="0.88026575"
                           z3="8.38598"
                           zFract="0.49799244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14295"
                           xFract="0.12052589"
                           y3="1.31396"
                           yFract="0.29702042"
                           z3="10.5910"
                           zFract="0.62893519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35062"
                           xFract="0.8652322"
                           y3="1.85179"
                           yFract="0.41859757"
                           z3="4.20164"
                           zFract="0.24950989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.69748"
                           xFract="0.16828782"
                           y3="2.69701"
                           yFract="0.60965853"
                           z3="6.24776"
                           zFract="0.37101654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4271"
                           xFract="0.36376032"
                           y3="3.95816"
                           yFract="0.89474134"
                           z3="16.8041"
                           zFract="0.99789348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72629"
                           xFract="0.03584418"
                           y3="3.30715"
                           yFract="0.74758035"
                           z3="2.06327"
                           zFract="0.12252508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.87777"
                           xFract="0.05224485"
                           y3="1.98258"
                           yFract="0.4481617"
                           z3="12.69972"
                           zFract="0.75415927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72817"
                           xFract="0.50527475"
                           y3="3.20924"
                           yFract="0.72544835"
                           z3="14.65823"
                           zFract="0.87046329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79796"
                           xFract="0.91848216"
                           y3="1.54811"
                           yFract="0.34995086"
                           z3="8.42684"
                           zFract="0.50041887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41759"
                           xFract="0.08440009"
                           y3="3.20207"
                           yFract="0.7238271"
                           z3="10.49416"
                           zFract="0.62318445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51767"
                           xFract="0.35836094"
                           y3="4.06726"
                           yFract="0.91940336"
                           z3="4.11605"
                           zFract="0.24442722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03403"
                           xFract="0.65076155"
                           y3="0.50259"
                           yFract="0.11361106"
                           z3="6.23707"
                           zFract="0.37038172"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3917"
                           xFract="0.87003831"
                           y3="1.82316"
                           yFract="0.41212578"
                           z3="0.04401"
                           zFract="0.00261349"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03553"
                           xFract="0.51837084"
                           y3="1.0607"
                           yFract="0.23977152"
                           z3="2.0630"
                           zFract="0.12250905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.24782"
                           xFract="0.53279876"
                           y3="4.28475"
                           yFract="0.96856711"
                           z3="12.76066"
                           zFract="0.75777813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51714"
                           xFract="0.01333801"
                           y3="1.01372"
                           yFract="0.22915113"
                           z3="14.8469"
                           zFract="0.88166725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1247"
                           xFract="0.40128024"
                           y3="3.76635"
                           yFract="0.85138279"
                           z3="8.53034"
                           zFract="0.5065651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43025"
                           xFract="0.59500001"
                           y3="1.05501"
                           yFract="0.23848538"
                           z3="10.49746"
                           zFract="0.62338042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70709"
                           xFract="0.35657196"
                           y3="1.93009"
                           yFract="0.43629669"
                           z3="4.29353"
                           zFract="0.25496668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.81235"
                           xFract="0.65420801"
                           y3="2.64909"
                           yFract="0.59882677"
                           z3="6.19057"
                           zFract="0.36762037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02216"
                           xFract="0.84085549"
                           y3="3.93707"
                           yFract="0.88997449"
                           z3="16.7978"
                           zFract="0.99751936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86488"
                           xFract="0.55307963"
                           y3="3.39541"
                           yFract="0.76753208"
                           z3="2.06146"
                           zFract="0.12241759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60363"
                           xFract="0.55182502"
                           y3="2.10476"
                           yFract="0.47578102"
                           z3="12.59051"
                           zFract="0.74767395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.88853"
                           xFract="0.00343453"
                           y3="3.30141"
                           yFract="0.74628279"
                           z3="14.75804"
                           zFract="0.8763904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2040"
                           xFract="0.43096977"
                           y3="1.72766"
                           yFract="0.39053753"
                           z3="8.51626"
                           zFract="0.50572898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17519"
                           xFract="0.60838525"
                           y3="3.34726"
                           yFract="0.75664785"
                           z3="10.44872"
                           zFract="0.62048605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20s25;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.342">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17584"
                           xFract="0.88207812"
                           y3="4.03561"
                           yFract="0.91224948"
                           z3="4.15864"
                           zFract="0.24695638"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64971"
                           xFract="0.16159293"
                           y3="0.30438"
                           yFract="0.06880519"
                           z3="6.27162"
                           zFract="0.37243344"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85659"
                           xFract="0.36942416"
                           y3="1.78486"
                           yFract="0.40346751"
                           z3="0.07201"
                           zFract="0.00427624"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39088"
                           xFract="0.06503097"
                           y3="1.25239"
                           yFract="0.28310247"
                           z3="2.10416"
                           zFract="0.12495329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.31078"
                           xFract="0.03936557"
                           y3="4.35067"
                           yFract="0.98346775"
                           z3="12.71994"
                           zFract="0.75536001"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04516"
                           xFract="0.51207756"
                           y3="0.98834"
                           yFract="0.22341455"
                           z3="14.79279"
                           zFract="0.87845399"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46254"
                           xFract="0.92291159"
                           y3="3.90031"
                           yFract="0.881665"
                           z3="8.39059"
                           zFract="0.4982662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14276"
                           xFract="0.11942719"
                           y3="1.30391"
                           yFract="0.29474862"
                           z3="10.59229"
                           zFract="0.6290118"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35025"
                           xFract="0.86414593"
                           y3="1.84282"
                           yFract="0.41656991"
                           z3="4.19981"
                           zFract="0.24940122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.68976"
                           xFract="0.16916166"
                           y3="2.69137"
                           yFract="0.60838361"
                           z3="6.2402"
                           zFract="0.37056759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44217"
                           xFract="0.36138318"
                           y3="3.96323"
                           yFract="0.89588741"
                           z3="16.81155"
                           zFract="0.99833589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73069"
                           xFract="0.03475563"
                           y3="3.30514"
                           yFract="0.74712599"
                           z3="2.06861"
                           zFract="0.12284219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.88567"
                           xFract="0.05032872"
                           y3="1.97931"
                           yFract="0.44742252"
                           z3="12.70063"
                           zFract="0.75421331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72989"
                           xFract="0.50751254"
                           y3="3.22606"
                           yFract="0.72925051"
                           z3="14.66537"
                           zFract="0.87088729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81336"
                           xFract="0.92096685"
                           y3="1.54342"
                           yFract="0.34889069"
                           z3="8.43228"
                           zFract="0.50074192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42187"
                           xFract="0.08312594"
                           y3="3.19821"
                           yFract="0.72295455"
                           z3="10.4821"
                           zFract="0.62246828"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51204"
                           xFract="0.35840857"
                           y3="4.05793"
                           yFract="0.91729432"
                           z3="4.10868"
                           zFract="0.24398956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03407"
                           xFract="0.65083832"
                           y3="0.5032"
                           yFract="0.11374895"
                           z3="6.2386"
                           zFract="0.37047258"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39274"
                           xFract="0.87115401"
                           y3="1.83123"
                           yFract="0.41395"
                           z3="0.05561"
                           zFract="0.00330234"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03715"
                           xFract="0.51856139"
                           y3="1.05958"
                           yFract="0.23951834"
                           z3="2.05324"
                           zFract="0.12192946"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.24003"
                           xFract="0.53121272"
                           y3="4.28421"
                           yFract="0.96844504"
                           z3="12.76102"
                           zFract="0.7577995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5175"
                           xFract="0.01430849"
                           y3="1.02293"
                           yFract="0.23123305"
                           z3="14.84832"
                           zFract="0.88175158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12653"
                           xFract="0.40028114"
                           y3="3.76068"
                           yFract="0.85010109"
                           z3="8.52836"
                           zFract="0.50644752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.41743"
                           xFract="0.59228234"
                           y3="1.05317"
                           yFract="0.23806944"
                           z3="10.50101"
                           zFract="0.62359123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71807"
                           xFract="0.3576285"
                           y3="1.92042"
                           yFract="0.43411079"
                           z3="4.30036"
                           zFract="0.25537227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.80192"
                           xFract="0.65134223"
                           y3="2.6418"
                           yFract="0.59717887"
                           z3="6.18493"
                           zFract="0.36728544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01367"
                           xFract="0.84078711"
                           y3="3.95117"
                           yFract="0.8931618"
                           z3="16.80226"
                           zFract="0.99778421"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87863"
                           xFract="0.55602006"
                           y3="3.39761"
                           yFract="0.76802939"
                           z3="2.06736"
                           zFract="0.12276796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60441"
                           xFract="0.54998056"
                           y3="2.08709"
                           yFract="0.47178672"
                           z3="12.58491"
                           zFract="0.7473414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.88112"
                           xFract="0.00599732"
                           y3="3.31125"
                           yFract="0.74850712"
                           z3="14.75411"
                           zFract="0.87615702"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20152"
                           xFract="0.43094089"
                           y3="1.7317"
                           yFract="0.39145078"
                           z3="8.50973"
                           zFract="0.5053412"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16959"
                           xFract="0.6069725"
                           y3="3.34446"
                           yFract="0.75601491"
                           z3="10.43207"
                           zFract="0.6194973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20s25;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18587"
                           xFract="0.88458755"
                           y3="4.04044"
                           yFract="0.9133413"
                           z3="4.16296"
                           zFract="0.24721292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64527"
                           xFract="0.16053724"
                           y3="0.30273"
                           yFract="0.06843221"
                           z3="6.26817"
                           zFract="0.37222856"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8520"
                           xFract="0.36956769"
                           y3="1.79408"
                           yFract="0.40555169"
                           z3="0.09485"
                           zFract="0.00563257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38411"
                           xFract="0.06613364"
                           y3="1.25042"
                           yFract="0.28265716"
                           z3="2.1078"
                           zFract="0.12516945"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.31893"
                           xFract="0.03738354"
                           y3="4.34725"
                           yFract="0.98269466"
                           z3="12.71302"
                           zFract="0.75494908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05675"
                           xFract="0.51569486"
                           y3="1.00027"
                           yFract="0.22611133"
                           z3="14.78175"
                           zFract="0.87779839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46468"
                           xFract="0.92396912"
                           y3="3.90596"
                           yFract="0.88294218"
                           z3="8.39533"
                           zFract="0.49854768"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1415"
                           xFract="0.11825991"
                           y3="1.2914"
                           yFract="0.29192073"
                           z3="10.59317"
                           zFract="0.62906405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34942"
                           xFract="0.86292327"
                           y3="1.83344"
                           yFract="0.41444956"
                           z3="4.1974"
                           zFract="0.2492581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.68181"
                           xFract="0.16998446"
                           y3="2.68488"
                           yFract="0.60691655"
                           z3="6.23327"
                           zFract="0.37015606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45771"
                           xFract="0.35894455"
                           y3="3.96857"
                           yFract="0.89709452"
                           z3="16.81912"
                           zFract="0.99878543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73537"
                           xFract="0.03363375"
                           y3="3.30332"
                           yFract="0.74671458"
                           z3="2.0739"
                           zFract="0.12315633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.89503"
                           xFract="0.04832117"
                           y3="1.97776"
                           yFract="0.44707214"
                           z3="12.70191"
                           zFract="0.75428932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73186"
                           xFract="0.50968174"
                           y3="3.24184"
                           yFract="0.73281758"
                           z3="14.67415"
                           zFract="0.87140868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82788"
                           xFract="0.92333691"
                           y3="1.53924"
                           yFract="0.3479458"
                           z3="8.43731"
                           zFract="0.50104062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42707"
                           xFract="0.08184349"
                           y3="3.19587"
                           yFract="0.72242559"
                           z3="10.4708"
                           zFract="0.62179724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.50587"
                           xFract="0.35860373"
                           y3="4.04897"
                           yFract="0.91526891"
                           z3="4.1015"
                           zFract="0.24356318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03537"
                           xFract="0.65111429"
                           y3="0.50339"
                           yFract="0.1137919"
                           z3="6.24066"
                           zFract="0.37059491"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39361"
                           xFract="0.87219349"
                           y3="1.83892"
                           yFract="0.41568832"
                           z3="0.06689"
                           zFract="0.00397219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03954"
                           xFract="0.51895241"
                           y3="1.0589"
                           yFract="0.23936463"
                           z3="2.04407"
                           zFract="0.12138491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.23199"
                           xFract="0.52963651"
                           y3="4.28419"
                           yFract="0.96844052"
                           z3="12.75918"
                           zFract="0.75769024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5180"
                           xFract="0.01528887"
                           y3="1.03247"
                           yFract="0.23338957"
                           z3="14.84996"
                           zFract="0.88184897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1287"
                           xFract="0.3993432"
                           y3="3.75614"
                           yFract="0.84907482"
                           z3="8.52479"
                           zFract="0.50623552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.40458"
                           xFract="0.58952037"
                           y3="1.05099"
                           yFract="0.23757665"
                           z3="10.50495"
                           zFract="0.6238252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72929"
                           xFract="0.35864274"
                           y3="1.90996"
                           yFract="0.43174632"
                           z3="4.30573"
                           zFract="0.25569116"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.79208"
                           xFract="0.6486462"
                           y3="2.63499"
                           yFract="0.59563947"
                           z3="6.18078"
                           zFract="0.367039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.00578"
                           xFract="0.84091077"
                           y3="3.96593"
                           yFract="0.89649829"
                           z3="16.80713"
                           zFract="0.99807341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89233"
                           xFract="0.55894391"
                           y3="3.39975"
                           yFract="0.76851314"
                           z3="2.07377"
                           zFract="0.12314861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60542"
                           xFract="0.54820148"
                           y3="2.0696"
                           yFract="0.46783311"
                           z3="12.57938"
                           zFract="0.74701301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.87287"
                           xFract="0.00857535"
                           y3="3.31977"
                           yFract="0.75043307"
                           z3="14.75057"
                           zFract="0.8759468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19936"
                           xFract="0.43087633"
                           y3="1.73487"
                           yFract="0.39216735"
                           z3="8.50213"
                           zFract="0.50488988"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16469"
                           xFract="0.60574764"
                           y3="3.34211"
                           yFract="0.75548369"
                           z3="10.41674"
                           zFract="0.61858695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;;s5s8s13;s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20s25;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.344">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19476"
                           xFract="0.88691902"
                           y3="4.04567"
                           yFract="0.91452355"
                           z3="4.16704"
                           zFract="0.24745521"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.6401"
                           xFract="0.15947993"
                           y3="0.30233"
                           yFract="0.06834179"
                           z3="6.26493"
                           zFract="0.37203616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84711"
                           xFract="0.36963893"
                           y3="1.80318"
                           yFract="0.40760874"
                           z3="0.11662"
                           zFract="0.00692535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37803"
                           xFract="0.06699273"
                           y3="1.24749"
                           yFract="0.28199483"
                           z3="2.11191"
                           zFract="0.12541351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.3267"
                           xFract="0.03538775"
                           y3="4.34305"
                           yFract="0.98174525"
                           z3="12.7049"
                           zFract="0.75446688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06821"
                           xFract="0.51936358"
                           y3="1.01288"
                           yFract="0.22896182"
                           z3="14.77098"
                           zFract="0.87715883"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46708"
                           xFract="0.92500634"
                           y3="3.91098"
                           yFract="0.88407695"
                           z3="8.40008"
                           zFract="0.49882975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13926"
                           xFract="0.11702226"
                           y3="1.27657"
                           yFract="0.28856841"
                           z3="10.59369"
                           zFract="0.62909493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34818"
                           xFract="0.86157853"
                           y3="1.82369"
                           yFract="0.41224557"
                           z3="4.19442"
                           zFract="0.24908114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.67378"
                           xFract="0.17073362"
                           y3="2.6776"
                           yFract="0.60527091"
                           z3="6.22703"
                           zFract="0.36978551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47362"
                           xFract="0.35646852"
                           y3="3.97422"
                           yFract="0.8983717"
                           z3="16.82673"
                           zFract="0.99923734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74024"
                           xFract="0.03249501"
                           y3="3.30168"
                           yFract="0.74634386"
                           z3="2.07914"
                           zFract="0.1234675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.90576"
                           xFract="0.04624096"
                           y3="1.97794"
                           yFract="0.44711282"
                           z3="12.70349"
                           zFract="0.75438315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73413"
                           xFract="0.5117842"
                           y3="3.25651"
                           yFract="0.73613373"
                           z3="14.68448"
                           zFract="0.87202212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84134"
                           xFract="0.92556275"
                           y3="1.53562"
                           yFract="0.3471275"
                           z3="8.4419"
                           zFract="0.50131319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43312"
                           xFract="0.08055286"
                           y3="3.19493"
                           yFract="0.7222131"
                           z3="10.46039"
                           zFract="0.62117906"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49912"
                           xFract="0.358952"
                           y3="4.04036"
                           yFract="0.91332263"
                           z3="4.09456"
                           zFract="0.24315106"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.03789"
                           xFract="0.65158049"
                           y3="0.50315"
                           yFract="0.11373765"
                           z3="6.24323"
                           zFract="0.37074753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39423"
                           xFract="0.87314108"
                           y3="1.84623"
                           yFract="0.41734075"
                           z3="0.07772"
                           zFract="0.00461532"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04278"
                           xFract="0.51955391"
                           y3="1.05861"
                           yFract="0.23929907"
                           z3="2.03566"
                           zFract="0.12088549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.22376"
                           xFract="0.52806492"
                           y3="4.28454"
                           yFract="0.96851964"
                           z3="12.75514"
                           zFract="0.75745033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51854"
                           xFract="0.01629871"
                           y3="1.04234"
                           yFract="0.23562068"
                           z3="14.85186"
                           zFract="0.8819618"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13123"
                           xFract="0.39847493"
                           y3="3.75284"
                           yFract="0.84832886"
                           z3="8.51956"
                           zFract="0.50592495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.39179"
                           xFract="0.58672945"
                           y3="1.04845"
                           yFract="0.23700248"
                           z3="10.50914"
                           zFract="0.62407402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74068"
                           xFract="0.35960436"
                           y3="1.89874"
                           yFract="0.42921004"
                           z3="4.30947"
                           zFract="0.25591326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.78302"
                           xFract="0.64616842"
                           y3="2.62876"
                           yFract="0.59423117"
                           z3="6.17824"
                           zFract="0.36688816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99853"
                           xFract="0.84122754"
                           y3="3.98129"
                           yFract="0.89997041"
                           z3="16.81234"
                           zFract="0.9983828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90584"
                           xFract="0.56182717"
                           y3="3.40186"
                           yFract="0.76899011"
                           z3="2.0807"
                           zFract="0.12356014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60652"
                           xFract="0.54648635"
                           y3="2.05252"
                           yFract="0.46397217"
                           z3="12.57395"
                           zFract="0.74669055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.86385"
                           xFract="0.01116284"
                           y3="3.32704"
                           yFract="0.75207645"
                           z3="14.74748"
                           zFract="0.8757633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19765"
                           xFract="0.43079814"
                           y3="1.73714"
                           yFract="0.39268049"
                           z3="8.49347"
                           zFract="0.50437562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16047"
                           xFract="0.6047045"
                           y3="3.34019"
                           yFract="0.75504967"
                           z3="10.40291"
                           zFract="0.61776567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;;s5s8s13;s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20246"
                           xFract="0.88905144"
                           y3="4.0512"
                           yFract="0.9157736"
                           z3="4.1709"
                           zFract="0.24768443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.63429"
                           xFract="0.15842617"
                           y3="0.30307"
                           yFract="0.06850907"
                           z3="6.26199"
                           zFract="0.37186157"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84194"
                           xFract="0.36964631"
                           y3="1.8122"
                           yFract="0.40964771"
                           z3="0.13703"
                           zFract="0.00813738"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37269"
                           xFract="0.06760409"
                           y3="1.24365"
                           yFract="0.2811268"
                           z3="2.11654"
                           zFract="0.12568846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.33413"
                           xFract="0.03336922"
                           y3="4.33806"
                           yFract="0.98061726"
                           z3="12.69563"
                           zFract="0.75391639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07945"
                           xFract="0.52306607"
                           y3="1.02617"
                           yFract="0.23196602"
                           z3="14.76066"
                           zFract="0.87654598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46975"
                           xFract="0.92601617"
                           y3="3.91529"
                           yFract="0.88505123"
                           z3="8.40473"
                           zFract="0.49910589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13617"
                           xFract="0.11571026"
                           y3="1.25961"
                           yFract="0.28473461"
                           z3="10.59389"
                           zFract="0.62910681"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34656"
                           xFract="0.86012661"
                           y3="1.81365"
                           yFract="0.40997603"
                           z3="4.19089"
                           zFract="0.24887151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.66582"
                           xFract="0.17139223"
                           y3="2.66964"
                           yFract="0.60347155"
                           z3="6.22148"
                           zFract="0.36945593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48981"
                           xFract="0.35397611"
                           y3="3.98021"
                           yFract="0.89972573"
                           z3="16.83431"
                           zFract="0.99968747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7452"
                           xFract="0.03136126"
                           y3="3.30024"
                           yFract="0.74601834"
                           z3="2.08432"
                           zFract="0.12377511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.91778"
                           xFract="0.04409809"
                           y3="1.9798"
                           yFract="0.44753327"
                           z3="12.70527"
                           zFract="0.75448885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73674"
                           xFract="0.51381985"
                           y3="3.2700"
                           yFract="0.73918314"
                           z3="14.69626"
                           zFract="0.87272166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85356"
                           xFract="0.92761366"
                           y3="1.5326"
                           yFract="0.34644484"
                           z3="8.44601"
                           zFract="0.50155726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43993"
                           xFract="0.07925587"
                           y3="3.19525"
                           yFract="0.72228544"
                           z3="10.45093"
                           zFract="0.62061728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.49177"
                           xFract="0.35945841"
                           y3="4.03211"
                           yFract="0.91145772"
                           z3="4.08792"
                           zFract="0.24275675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.04157"
                           xFract="0.65222292"
                           y3="0.50246"
                           yFract="0.11358167"
                           z3="6.2463"
                           zFract="0.37092983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39455"
                           xFract="0.87398586"
                           y3="1.85315"
                           yFract="0.41890501"
                           z3="0.0880"
                           zFract="0.00522579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04689"
                           xFract="0.52035851"
                           y3="1.05861"
                           yFract="0.23929907"
                           z3="2.02816"
                           zFract="0.12044011"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.21539"
                           xFract="0.52648854"
                           y3="4.28509"
                           yFract="0.96864396"
                           z3="12.74894"
                           zFract="0.75708215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5190"
                           xFract="0.01736039"
                           y3="1.05253"
                           yFract="0.23792412"
                           z3="14.85403"
                           zFract="0.88209066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13413"
                           xFract="0.39768342"
                           y3="3.75086"
                           yFract="0.84788128"
                           z3="8.51261"
                           zFract="0.50551223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.37918"
                           xFract="0.58393082"
                           y3="1.04553"
                           yFract="0.23634242"
                           z3="10.51345"
                           zFract="0.62432997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.75214"
                           xFract="0.36049943"
                           y3="1.88681"
                           yFract="0.42651327"
                           z3="4.31142"
                           zFract="0.25602906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.77495"
                           xFract="0.64396357"
                           y3="2.62323"
                           yFract="0.59298112"
                           z3="6.1774"
                           zFract="0.36683828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99193"
                           xFract="0.84173033"
                           y3="3.99717"
                           yFract="0.90356008"
                           z3="16.81784"
                           zFract="0.99870941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91903"
                           xFract="0.56463988"
                           y3="3.4039"
                           yFract="0.76945126"
                           z3="2.08813"
                           zFract="0.12400136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60756"
                           xFract="0.54482955"
                           y3="2.03606"
                           yFract="0.46025139"
                           z3="12.56868"
                           zFract="0.7463776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.85413"
                           xFract="0.01375174"
                           y3="3.33311"
                           yFract="0.75344858"
                           z3="14.74488"
                           zFract="0.87560891"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1965"
                           xFract="0.43072333"
                           y3="1.73847"
                           yFract="0.39298113"
                           z3="8.4838"
                           zFract="0.50380138"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15692"
                           xFract="0.60383774"
                           y3="3.33867"
                           yFract="0.75470608"
                           z3="10.39074"
                           zFract="0.61704297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s8;s6s11;;s5s8s13;s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s11s14;s1s3s4s12s17s20;s6s13s14s21s24;s5s11s13s14s22;s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20894"
                           xFract="0.89096537"
                           y3="4.05691"
                           yFract="0.91706435"
                           z3="4.17452"
                           zFract="0.2478994"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.62796"
                           xFract="0.15738703"
                           y3="0.30484"
                           yFract="0.06890917"
                           z3="6.25942"
                           zFract="0.37170895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83652"
                           xFract="0.36960249"
                           y3="1.8212"
                           yFract="0.41168216"
                           z3="0.15584"
                           zFract="0.00925439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36814"
                           xFract="0.06796361"
                           y3="1.23895"
                           yFract="0.28006437"
                           z3="2.12176"
                           zFract="0.12599844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.34128"
                           xFract="0.03131621"
                           y3="4.33228"
                           yFract="0.97931069"
                           z3="12.68532"
                           zFract="0.75330414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09038"
                           xFract="0.52678248"
                           y3="1.04012"
                           yFract="0.23511942"
                           z3="14.75095"
                           zFract="0.87596937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47269"
                           xFract="0.92698844"
                           y3="3.9188"
                           yFract="0.88584466"
                           z3="8.40919"
                           zFract="0.49937074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13236"
                           xFract="0.11432447"
                           y3="1.24075"
                           yFract="0.28047131"
                           z3="10.59382"
                           zFract="0.62910265"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34461"
                           xFract="0.8585875"
                           y3="1.80341"
                           yFract="0.40766128"
                           z3="4.18685"
                           zFract="0.2486316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65806"
                           xFract="0.17194274"
                           y3="2.66107"
                           yFract="0.60153431"
                           z3="6.21663"
                           zFract="0.36916791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50617"
                           xFract="0.35149337"
                           y3="3.98658"
                           yFract="0.90116566"
                           z3="0.00222"
                           zFract="0.00013183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75012"
                           xFract="0.03025569"
                           y3="3.29898"
                           yFract="0.74573352"
                           z3="2.08944"
                           zFract="0.12407916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.93097"
                           xFract="0.04191041"
                           y3="1.98329"
                           yFract="0.44832218"
                           z3="12.70716"
                           zFract="0.75460109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7397"
                           xFract="0.51579292"
                           y3="3.28233"
                           yFract="0.74197034"
                           z3="14.70934"
                           zFract="0.8734984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.86439"
                           xFract="0.92946592"
                           y3="1.53023"
                           yFract="0.3459091"
                           z3="8.44961"
                           zFract="0.50177104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.44739"
                           xFract="0.0779537"
                           y3="3.19665"
                           yFract="0.72260191"
                           z3="10.44251"
                           zFract="0.62011727"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.48381"
                           xFract="0.36011928"
                           y3="4.02417"
                           yFract="0.90966288"
                           z3="4.08164"
                           zFract="0.24238382"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.04633"
                           xFract="0.65302478"
                           y3="0.50131"
                           yFract="0.11332172"
                           z3="6.24987"
                           zFract="0.37114184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39453"
                           xFract="0.87471887"
                           y3="1.85967"
                           yFract="0.42037886"
                           z3="0.09762"
                           zFract="0.00579706"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05191"
                           xFract="0.52136724"
                           y3="1.05884"
                           yFract="0.23935107"
                           z3="2.02172"
                           zFract="0.12005768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.20698"
                           xFract="0.52490545"
                           y3="4.28565"
                           yFract="0.96877055"
                           z3="12.7407"
                           zFract="0.75659282"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51927"
                           xFract="0.01848977"
                           y3="1.06299"
                           yFract="0.24028861"
                           z3="14.85646"
                           zFract="0.88223496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13737"
                           xFract="0.39697907"
                           y3="3.75024"
                           yFract="0.84774113"
                           z3="8.50393"
                           zFract="0.50499677"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.36688"
                           xFract="0.58114993"
                           y3="1.04223"
                           yFract="0.23559645"
                           z3="10.5177"
                           zFract="0.62458235"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76362"
                           xFract="0.36132383"
                           y3="1.87422"
                           yFract="0.4236673"
                           z3="4.31146"
                           zFract="0.25603143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.76801"
                           xFract="0.6420681"
                           y3="2.61848"
                           yFract="0.59190738"
                           z3="6.17833"
                           zFract="0.36689351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98599"
                           xFract="0.84241093"
                           y3="4.01348"
                           yFract="0.90724695"
                           z3="16.82357"
                           zFract="0.99904968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.93176"
                           xFract="0.56735576"
                           y3="3.40588"
                           yFract="0.76989884"
                           z3="2.09606"
                           zFract="0.12447228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60836"
                           xFract="0.54322184"
                           y3="2.02045"
                           yFract="0.45672276"
                           z3="12.56363"
                           zFract="0.74607771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.84377"
                           xFract="0.01634386"
                           y3="3.3381"
                           yFract="0.75457657"
                           z3="14.74282"
                           zFract="0.87548657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19598"
                           xFract="0.43066449"
                           y3="1.73885"
                           yFract="0.39306703"
                           z3="8.47319"
                           zFract="0.50317131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15398"
                           xFract="0.60312656"
                           y3="3.33747"
                           yFract="0.75443482"
                           z3="10.38033"
                           zFract="0.61642478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;;s5s8s13;s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s14;s1s3s4s11s12s17s20;s6s13s14s21s24;s5s13s14s22;s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.347">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21417"
                           xFract="0.89264251"
                           y3="4.06269"
                           yFract="0.91837092"
                           z3="4.1779"
                           zFract="0.24810012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.62123"
                           xFract="0.15637357"
                           y3="0.30753"
                           yFract="0.06951724"
                           z3="6.25729"
                           zFract="0.37158246"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83087"
                           xFract="0.3695193"
                           y3="1.83025"
                           yFract="0.41372791"
                           z3="0.17282"
                           zFract="0.01026273"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36443"
                           xFract="0.06806938"
                           y3="1.23346"
                           yFract="0.27882336"
                           z3="2.12761"
                           zFract="0.12634584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.34823"
                           xFract="0.0292142"
                           y3="4.32572"
                           yFract="0.9778278"
                           z3="12.67411"
                           zFract="0.75263845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10092"
                           xFract="0.53048923"
                           y3="1.05466"
                           yFract="0.23840619"
                           z3="14.74197"
                           zFract="0.8754361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47589"
                           xFract="0.92791553"
                           y3="3.92146"
                           yFract="0.88644596"
                           z3="8.41335"
                           zFract="0.49961778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12799"
                           xFract="0.11286069"
                           y3="1.22023"
                           yFract="0.27583277"
                           z3="10.5935"
                           zFract="0.62908365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34239"
                           xFract="0.8569797"
                           y3="1.79303"
                           yFract="0.40531488"
                           z3="4.18233"
                           zFract="0.24836319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65064"
                           xFract="0.17237018"
                           y3="2.6520"
                           yFract="0.59948404"
                           z3="6.21248"
                           zFract="0.36892147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52257"
                           xFract="0.34904687"
                           y3="3.99334"
                           yFract="0.90269376"
                           z3="0.00954"
                           zFract="0.00056652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75489"
                           xFract="0.02920095"
                           y3="3.29791"
                           yFract="0.74549164"
                           z3="2.0945"
                           zFract="0.12437964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.94519"
                           xFract="0.03969516"
                           y3="1.98832"
                           yFract="0.44945921"
                           z3="12.70907"
                           zFract="0.75471451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74302"
                           xFract="0.51770648"
                           y3="3.29351"
                           yFract="0.74449758"
                           z3="14.72354"
                           zFract="0.87434165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.87369"
                           xFract="0.93109439"
                           y3="1.52853"
                           yFract="0.34552482"
                           z3="8.45271"
                           zFract="0.50195513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45535"
                           xFract="0.07665424"
                           y3="3.19894"
                           yFract="0.72311956"
                           z3="10.43518"
                           zFract="0.61968199"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47528"
                           xFract="0.36092564"
                           y3="4.01653"
                           yFract="0.90793586"
                           z3="4.07579"
                           zFract="0.24203642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.0521"
                           xFract="0.65397124"
                           y3="0.49969"
                           yFract="0.11295552"
                           z3="6.25389"
                           zFract="0.37138056"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39411"
                           xFract="0.87532836"
                           y3="1.86579"
                           yFract="0.42176228"
                           z3="0.10647"
                           zFract="0.00632261"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05785"
                           xFract="0.52257304"
                           y3="1.05922"
                           yFract="0.23943697"
                           z3="2.01648"
                           zFract="0.1197465"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.19861"
                           xFract="0.52330985"
                           y3="4.28603"
                           yFract="0.96885644"
                           z3="12.73057"
                           zFract="0.75599126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51922"
                           xFract="0.01970893"
                           y3="1.07369"
                           yFract="0.24270734"
                           z3="14.85915"
                           zFract="0.88239471"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14094"
                           xFract="0.39636948"
                           y3="3.75103"
                           yFract="0.8479197"
                           z3="8.49353"
                           zFract="0.50437918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.35501"
                           xFract="0.57840801"
                           y3="1.03853"
                           yFract="0.23476006"
                           z3="10.52175"
                           zFract="0.62482285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77505"
                           xFract="0.36207401"
                           y3="1.86106"
                           yFract="0.42069249"
                           z3="4.30952"
                           zFract="0.25591623"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.76235"
                           xFract="0.64051814"
                           y3="2.61457"
                           yFract="0.59102352"
                           z3="6.18102"
                           zFract="0.36705325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98071"
                           xFract="0.84326142"
                           y3="4.03015"
                           yFract="0.9110152"
                           z3="16.82948"
                           zFract="0.99940064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94388"
                           xFract="0.56994204"
                           y3="3.40777"
                           yFract="0.77032608"
                           z3="2.10445"
                           zFract="0.12497051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60876"
                           xFract="0.54165337"
                           y3="2.00588"
                           yFract="0.45342921"
                           z3="12.55882"
                           zFract="0.74579207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.83286"
                           xFract="0.01893175"
                           y3="3.3421"
                           yFract="0.75548077"
                           z3="14.7413"
                           zFract="0.87539631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19618"
                           xFract="0.43063921"
                           y3="1.73828"
                           yFract="0.39293818"
                           z3="8.46171"
                           zFract="0.50248958"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15157"
                           xFract="0.60255079"
                           y3="3.33655"
                           yFract="0.75422685"
                           z3="10.37175"
                           zFract="0.61591526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;;s5s8s13;s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s14;s1s3s4s11s17s20;s6s13s14s21s24;s5s13s14s22;s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21813"
                           xFract="0.89406198"
                           y3="4.06839"
                           yFract="0.9196594"
                           z3="4.18105"
                           zFract="0.24828718"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.61421"
                           xFract="0.15539376"
                           y3="0.31102"
                           yFract="0.07030616"
                           z3="6.25569"
                           zFract="0.37148745"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82504"
                           xFract="0.36941104"
                           y3="1.83939"
                           yFract="0.415794"
                           z3="0.1878"
                           zFract="0.0111523"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36155"
                           xFract="0.0679313"
                           y3="1.22725"
                           yFract="0.27741959"
                           z3="2.13409"
                           zFract="0.12673065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.35502"
                           xFract="0.02705875"
                           y3="4.31841"
                           yFract="0.97617537"
                           z3="12.66213"
                           zFract="0.75192703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11102"
                           xFract="0.53416974"
                           y3="1.06973"
                           yFract="0.24181276"
                           z3="14.73384"
                           zFract="0.87495331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47933"
                           xFract="0.92878789"
                           y3="3.92322"
                           yFract="0.8868438"
                           z3="8.41711"
                           zFract="0.49984106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12321"
                           xFract="0.11132007"
                           y3="1.19832"
                           yFract="0.27088002"
                           z3="10.59296"
                           zFract="0.62905158"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33995"
                           xFract="0.85532544"
                           y3="1.78262"
                           yFract="0.4029617"
                           z3="4.1774"
                           zFract="0.24807042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6437"
                           xFract="0.17265844"
                           y3="2.64253"
                           yFract="0.59734334"
                           z3="6.20899"
                           zFract="0.36871422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5389"
                           xFract="0.34666042"
                           y3="4.00051"
                           yFract="0.90431453"
                           z3="0.01664"
                           zFract="0.00098815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75939"
                           xFract="0.02821942"
                           y3="3.29702"
                           yFract="0.74529046"
                           z3="2.09949"
                           zFract="0.12467596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.96028"
                           xFract="0.03747121"
                           y3="1.99478"
                           yFract="0.45091949"
                           z3="12.71089"
                           zFract="0.75482259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74671"
                           xFract="0.51956814"
                           y3="3.30359"
                           yFract="0.74677616"
                           z3="14.73866"
                           zFract="0.87523954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.88136"
                           xFract="0.93248288"
                           y3="1.52753"
                           yFract="0.34529877"
                           z3="8.45531"
                           zFract="0.50210953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46368"
                           xFract="0.07536034"
                           y3="3.20192"
                           yFract="0.72379318"
                           z3="10.4290"
                           zFract="0.61931499"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.4662"
                           xFract="0.36186906"
                           y3="4.00915"
                           yFract="0.90626762"
                           z3="4.07045"
                           zFract="0.24171931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.05877"
                           xFract="0.65503964"
                           y3="0.49759"
                           yFract="0.11248082"
                           z3="6.25833"
                           zFract="0.37164422"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39326"
                           xFract="0.87580846"
                           y3="1.87151"
                           yFract="0.42305529"
                           z3="0.11449"
                           zFract="0.00679887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0647"
                           xFract="0.52396715"
                           y3="1.05969"
                           yFract="0.23954321"
                           z3="2.01255"
                           zFract="0.11951313"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.19037"
                           xFract="0.52169787"
                           y3="4.28604"
                           yFract="0.9688587"
                           z3="12.71874"
                           zFract="0.75528875"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51875"
                           xFract="0.02103065"
                           y3="1.08457"
                           yFract="0.24516676"
                           z3="14.86207"
                           zFract="0.88256811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1448"
                           xFract="0.39586022"
                           y3="3.75321"
                           yFract="0.84841249"
                           z3="8.4815"
                           zFract="0.50366479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3437"
                           xFract="0.57573277"
                           y3="1.03445"
                           yFract="0.23383778"
                           z3="10.52543"
                           zFract="0.62504139"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.78641"
                           xFract="0.36275624"
                           y3="1.84742"
                           yFract="0.41760917"
                           z3="4.30558"
                           zFract="0.25568226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75809"
                           xFract="0.63934398"
                           y3="2.61156"
                           yFract="0.59034311"
                           z3="6.18542"
                           zFract="0.36731454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97609"
                           xFract="0.8442705"
                           y3="4.04708"
                           yFract="0.91484223"
                           z3="16.83554"
                           zFract="0.99976051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95527"
                           xFract="0.57237299"
                           y3="3.40955"
                           yFract="0.77072845"
                           z3="2.11327"
                           zFract="0.12549428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60859"
                           xFract="0.54011234"
                           y3="1.99254"
                           yFract="0.45041371"
                           z3="12.55433"
                           zFract="0.74552544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.82149"
                           xFract="0.02151363"
                           y3="3.34525"
                           yFract="0.75619283"
                           z3="14.74034"
                           zFract="0.8753393"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19714"
                           xFract="0.43065648"
                           y3="1.73677"
                           yFract="0.39259685"
                           z3="8.44947"
                           zFract="0.50176273"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14961"
                           xFract="0.60208571"
                           y3="3.33583"
                           yFract="0.7540641"
                           z3="10.36503"
                           zFract="0.6155162"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s14;s1s3s4s11s17s20;s6s13s14s24;s5s13s14s22;s2s7s8s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22084"
                           xFract="0.89521301"
                           y3="4.07388"
                           yFract="0.92090042"
                           z3="4.18399"
                           zFract="0.24846176"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.60705"
                           xFract="0.15446453"
                           y3="0.3152"
                           yFract="0.07125104"
                           z3="6.25466"
                           zFract="0.37142628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81905"
                           xFract="0.36928954"
                           y3="1.84869"
                           yFract="0.41789626"
                           z3="0.20066"
                           zFract="0.01191598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3595"
                           xFract="0.06755727"
                           y3="1.22039"
                           yFract="0.27586889"
                           z3="2.14122"
                           zFract="0.12715406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.36174"
                           xFract="0.02483675"
                           y3="4.31039"
                           yFract="0.97436245"
                           z3="12.64955"
                           zFract="0.75117998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12063"
                           xFract="0.53780406"
                           y3="1.08524"
                           yFract="0.2453188"
                           z3="14.72665"
                           zFract="0.87452634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48298"
                           xFract="0.92959511"
                           y3="3.92404"
                           yFract="0.88702917"
                           z3="8.42038"
                           zFract="0.50003525"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1182"
                           xFract="0.10970127"
                           y3="1.17532"
                           yFract="0.26568087"
                           z3="10.59221"
                           zFract="0.62900705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33734"
                           xFract="0.85364355"
                           y3="1.77226"
                           yFract="0.40061983"
                           z3="4.17213"
                           zFract="0.24775747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63734"
                           xFract="0.17280038"
                           y3="2.63277"
                           yFract="0.5951371"
                           z3="6.20612"
                           zFract="0.36854379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.55505"
                           xFract="0.34435781"
                           y3="4.00811"
                           yFract="0.90603251"
                           z3="0.02346"
                           zFract="0.00139315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76349"
                           xFract="0.0273354"
                           y3="3.2963"
                           yFract="0.7451277"
                           z3="2.10442"
                           zFract="0.12496873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.9761"
                           xFract="0.03524902"
                           y3="2.00252"
                           yFract="0.45266911"
                           z3="12.71252"
                           zFract="0.75491938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75076"
                           xFract="0.52138387"
                           y3="3.31264"
                           yFract="0.74882191"
                           z3="14.75452"
                           zFract="0.87618137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.88731"
                           xFract="0.93361717"
                           y3="1.52726"
                           yFract="0.34523774"
                           z3="8.45742"
                           zFract="0.50223483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47219"
                           xFract="0.07408771"
                           y3="3.2054"
                           yFract="0.72457984"
                           z3="10.4240"
                           zFract="0.61901807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.45663"
                           xFract="0.36293214"
                           y3="4.00198"
                           yFract="0.90464684"
                           z3="4.06569"
                           zFract="0.24143665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.06624"
                           xFract="0.6562104"
                           y3="0.49501"
                           yFract="0.11189761"
                           z3="6.26315"
                           zFract="0.37193045"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39194"
                           xFract="0.87615587"
                           y3="1.87687"
                           yFract="0.42426691"
                           z3="0.12158"
                           zFract="0.0072199"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07242"
                           xFract="0.52553609"
                           y3="1.0602"
                           yFract="0.2396585"
                           z3="2.01001"
                           zFract="0.11936229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.18236"
                           xFract="0.5200699"
                           y3="4.28551"
                           yFract="0.96873889"
                           z3="12.70543"
                           zFract="0.75449835"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51776"
                           xFract="0.02247"
                           y3="1.09559"
                           yFract="0.24765783"
                           z3="14.86518"
                           zFract="0.88275279"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14888"
                           xFract="0.39546161"
                           y3="3.75675"
                           yFract="0.84921271"
                           z3="8.46792"
                           zFract="0.50285836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.33307"
                           xFract="0.5731477"
                           y3="1.02999"
                           yFract="0.23282959"
                           z3="10.52856"
                           zFract="0.62522726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.79766"
                           xFract="0.3633785"
                           y3="1.83344"
                           yFract="0.414449"
                           z3="4.29967"
                           zFract="0.2553313"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75532"
                           xFract="0.63856435"
                           y3="2.60946"
                           yFract="0.58986841"
                           z3="6.19144"
                           zFract="0.36767203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97211"
                           xFract="0.84542296"
                           y3="4.06417"
                           yFract="0.91870542"
                           z3="0.00214"
                           zFract="0.00012708"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96579"
                           xFract="0.57461441"
                           y3="3.41116"
                           yFract="0.77109239"
                           z3="2.12247"
                           zFract="0.12604061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60768"
                           xFract="0.53858467"
                           y3="1.9806"
                           yFract="0.44771467"
                           z3="12.55018"
                           zFract="0.745279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80973"
                           xFract="0.0240916"
                           y3="3.34769"
                           yFract="0.75674439"
                           z3="14.73993"
                           zFract="0.87531495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19888"
                           xFract="0.43072585"
                           y3="1.73437"
                           yFract="0.39205433"
                           z3="8.43661"
                           zFract="0.50099905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14797"
                           xFract="0.60169684"
                           y3="3.33523"
                           yFract="0.75392846"
                           z3="10.36016"
                           zFract="0.615227"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s18s25;s3s11s19;s1s3s4s11s17s20s27;s6s13s24;s5s13s14s22;s2s7s8s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.350">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22232"
                           xFract="0.89608369"
                           y3="4.07902"
                           yFract="0.92206231"
                           z3="4.18675"
                           zFract="0.24862566"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59989"
                           xFract="0.15359973"
                           y3="0.31995"
                           yFract="0.07232478"
                           z3="6.25425"
                           zFract="0.37140194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81293"
                           xFract="0.3691652"
                           y3="1.85819"
                           yFract="0.42004373"
                           z3="0.21132"
                           zFract="0.01254901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35828"
                           xFract="0.06695858"
                           y3="1.21298"
                           yFract="0.27419386"
                           z3="2.14894"
                           zFract="0.1276125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.36844"
                           xFract="0.02254294"
                           y3="4.3017"
                           yFract="0.97239808"
                           z3="12.63656"
                           zFract="0.75040858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1297"
                           xFract="0.54136997"
                           y3="1.10108"
                           yFract="0.24889943"
                           z3="14.72046"
                           zFract="0.87415875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48677"
                           xFract="0.93032237"
                           y3="3.92391"
                           yFract="0.88699978"
                           z3="8.42308"
                           zFract="0.50019558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11311"
                           xFract="0.10800772"
                           y3="1.15152"
                           yFract="0.26030089"
                           z3="10.59124"
                           zFract="0.62894944"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33462"
                           xFract="0.85196048"
                           y3="1.76208"
                           yFract="0.39831864"
                           z3="4.16659"
                           zFract="0.24742848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63168"
                           xFract="0.17278381"
                           y3="2.62282"
                           yFract="0.5928879"
                           z3="6.20381"
                           zFract="0.36840661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.57092"
                           xFract="0.34215862"
                           y3="4.01614"
                           yFract="0.90784768"
                           z3="0.02993"
                           zFract="0.00177736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76707"
                           xFract="0.02657353"
                           y3="3.29576"
                           yFract="0.74500563"
                           z3="2.10929"
                           zFract="0.12525793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-0.99247"
                           xFract="0.03304462"
                           y3="2.01137"
                           yFract="0.45466965"
                           z3="12.71388"
                           zFract="0.75500015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75516"
                           xFract="0.52315961"
                           y3="3.32073"
                           yFract="0.75065066"
                           z3="14.77089"
                           zFract="0.87715348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.8915"
                           xFract="0.93449167"
                           y3="1.52774"
                           yFract="0.34534624"
                           z3="8.45905"
                           zFract="0.50233162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48072"
                           xFract="0.07284507"
                           y3="3.20918"
                           yFract="0.7254343"
                           z3="10.4202"
                           zFract="0.61879242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.44663"
                           xFract="0.36409974"
                           y3="3.99499"
                           yFract="0.90306676"
                           z3="4.0616"
                           zFract="0.24119377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.0744"
                           xFract="0.65746311"
                           y3="0.49196"
                           yFract="0.11120816"
                           z3="6.26827"
                           zFract="0.3722345"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39012"
                           xFract="0.8763647"
                           y3="1.88187"
                           yFract="0.42539716"
                           z3="0.12769"
                           zFract="0.00758273"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.08095"
                           xFract="0.52726248"
                           y3="1.0607"
                           yFract="0.23977153"
                           z3="2.00893"
                           zFract="0.11929816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.17467"
                           xFract="0.51842657"
                           y3="4.28429"
                           yFract="0.96846311"
                           z3="12.69089"
                           zFract="0.75363491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51616"
                           xFract="0.02403667"
                           y3="1.10668"
                           yFract="0.25016472"
                           z3="14.86845"
                           zFract="0.88294698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1531"
                           xFract="0.39518139"
                           y3="3.76158"
                           yFract="0.85030453"
                           z3="8.45295"
                           zFract="0.50196938"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.32326"
                           xFract="0.57068359"
                           y3="1.02518"
                           yFract="0.23174229"
                           z3="10.53098"
                           zFract="0.62537097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.80881"
                           xFract="0.36395632"
                           y3="1.81924"
                           yFract="0.41123909"
                           z3="4.29188"
                           zFract="0.2548687"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7541"
                           xFract="0.63819441"
                           y3="2.6083"
                           yFract="0.58960619"
                           z3="6.19893"
                           zFract="0.36811682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96875"
                           xFract="0.84670583"
                           y3="4.08134"
                           yFract="0.92258669"
                           z3="0.00841"
                           zFract="0.00049942"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97533"
                           xFract="0.5766425"
                           y3="3.41258"
                           yFract="0.77141338"
                           z3="2.13198"
                           zFract="0.12660535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60588"
                           xFract="0.53706022"
                           y3="1.97023"
                           yFract="0.44537053"
                           z3="12.54642"
                           zFract="0.74505571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79769"
                           xFract="0.02665997"
                           y3="3.34956"
                           yFract="0.75716711"
                           z3="14.74004"
                           zFract="0.87532149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20139"
                           xFract="0.43084989"
                           y3="1.73112"
                           yFract="0.39131967"
                           z3="8.42326"
                           zFract="0.50020627"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14653"
                           xFract="0.60135277"
                           y3="3.33468"
                           yFract="0.75380414"
                           z3="10.35709"
                           zFract="0.6150447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s18s25;s3s11s19;s1s3s4s11s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.351">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2226"
                           xFract="0.89666294"
                           y3="4.08366"
                           yFract="0.92311118"
                           z3="4.18937"
                           zFract="0.24878125"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59284"
                           xFract="0.15281297"
                           y3="0.3252"
                           yFract="0.07351154"
                           z3="6.2545"
                           zFract="0.37141678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80672"
                           xFract="0.36905036"
                           y3="1.86793"
                           yFract="0.42224546"
                           z3="0.21975"
                           zFract="0.01304962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35783"
                           xFract="0.06615717"
                           y3="1.20511"
                           yFract="0.27241485"
                           z3="2.1572"
                           zFract="0.12810301"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.37518"
                           xFract="0.02017235"
                           y3="4.2924"
                           yFract="0.97029581"
                           z3="12.62336"
                           zFract="0.74962471"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13821"
                           xFract="0.54484885"
                           y3="1.11712"
                           yFract="0.25252527"
                           z3="14.71531"
                           zFract="0.87385292"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49062"
                           xFract="0.93095286"
                           y3="3.92282"
                           yFract="0.88675339"
                           z3="8.42513"
                           zFract="0.50031732"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10813"
                           xFract="0.10623837"
                           y3="1.12724"
                           yFract="0.2548124"
                           z3="10.59003"
                           zFract="0.62887759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33186"
                           xFract="0.85029896"
                           y3="1.75216"
                           yFract="0.39607622"
                           z3="4.16088"
                           zFract="0.2470894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62678"
                           xFract="0.17260828"
                           y3="2.61278"
                           yFract="0.59061837"
                           z3="6.20202"
                           zFract="0.36830031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.58639"
                           xFract="0.34008633"
                           y3="4.0246"
                           yFract="0.90976006"
                           z3="0.03602"
                           zFract="0.00213901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77002"
                           xFract="0.02595308"
                           y3="3.29538"
                           yFract="0.74491973"
                           z3="2.1141"
                           zFract="0.12554356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.00922"
                           xFract="0.03087208"
                           y3="2.02116"
                           yFract="0.45688267"
                           z3="12.71488"
                           zFract="0.75505953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75989"
                           xFract="0.52490048"
                           y3="3.32794"
                           yFract="0.75228048"
                           z3="14.78759"
                           zFract="0.87814519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89392"
                           xFract="0.93510444"
                           y3="1.52897"
                           yFract="0.34562428"
                           z3="8.46025"
                           zFract="0.50240288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4891"
                           xFract="0.07164423"
                           y3="3.21307"
                           yFract="0.72631363"
                           z3="10.4176"
                           zFract="0.61863802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43629"
                           xFract="0.36534747"
                           y3="3.98812"
                           yFract="0.9015138"
                           z3="4.05824"
                           zFract="0.24099424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.08313"
                           xFract="0.65877655"
                           y3="0.48846"
                           yFract="0.11041699"
                           z3="6.27364"
                           zFract="0.37255339"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38779"
                           xFract="0.8764364"
                           y3="1.88654"
                           yFract="0.42645281"
                           z3="0.13276"
                           zFract="0.00788381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.09019"
                           xFract="0.52912221"
                           y3="1.06115"
                           yFract="0.23987325"
                           z3="2.00933"
                           zFract="0.11932191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.16737"
                           xFract="0.51676805"
                           y3="4.28226"
                           yFract="0.96800423"
                           z3="12.67536"
                           zFract="0.75271268"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51388"
                           xFract="0.02573533"
                           y3="1.11776"
                           yFract="0.25266936"
                           z3="14.87183"
                           zFract="0.8831477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15739"
                           xFract="0.3950231"
                           y3="3.76761"
                           yFract="0.85166761"
                           z3="8.43675"
                           zFract="0.50100736"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.31438"
                           xFract="0.56836538"
                           y3="1.02005"
                           yFract="0.23058265"
                           z3="10.53254"
                           zFract="0.62546361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.81988"
                           xFract="0.36451283"
                           y3="1.80499"
                           yFract="0.40801788"
                           z3="4.28237"
                           zFract="0.25430396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75446"
                           xFract="0.63823663"
                           y3="2.60805"
                           yFract="0.58954968"
                           z3="6.20769"
                           zFract="0.36863702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96597"
                           xFract="0.84809659"
                           y3="4.09846"
                           yFract="0.92645667"
                           z3="0.01475"
                           zFract="0.00087591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98376"
                           xFract="0.5784239"
                           y3="3.41374"
                           yFract="0.7716756"
                           z3="2.14171"
                           zFract="0.12718315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.60303"
                           xFract="0.53551785"
                           y3="1.96152"
                           yFract="0.44340164"
                           z3="12.54307"
                           zFract="0.74485678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.78546"
                           xFract="0.02921806"
                           y3="3.35101"
                           yFract="0.75749488"
                           z3="14.74067"
                           zFract="0.8753589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20467"
                           xFract="0.43103538"
                           y3="1.72708"
                           yFract="0.39040643"
                           z3="8.40958"
                           zFract="0.4993939"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14516"
                           xFract="0.60101902"
                           y3="3.3341"
                           yFract="0.75367303"
                           z3="10.35573"
                           zFract="0.61496393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.352">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22173"
                           xFract="0.89694699"
                           y3="4.08768"
                           yFract="0.9240199"
                           z3="4.19188"
                           zFract="0.2489303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.58606"
                           xFract="0.15212201"
                           y3="0.33083"
                           yFract="0.0747842"
                           z3="6.2554"
                           zFract="0.37147023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80047"
                           xFract="0.36895934"
                           y3="1.87795"
                           yFract="0.42451048"
                           z3="0.22597"
                           zFract="0.01341899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35811"
                           xFract="0.06517329"
                           y3="1.19689"
                           yFract="0.27055672"
                           z3="2.16591"
                           zFract="0.12862025"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.38199"
                           xFract="0.01772589"
                           y3="4.28255"
                           yFract="0.96806922"
                           z3="12.61014"
                           zFract="0.74883966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14614"
                           xFract="0.54822436"
                           y3="1.13325"
                           yFract="0.25617146"
                           z3="14.71122"
                           zFract="0.87361004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49446"
                           xFract="0.93147629"
                           y3="3.9208"
                           yFract="0.88629677"
                           z3="8.42649"
                           zFract="0.50039808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1034"
                           xFract="0.10440088"
                           y3="1.10279"
                           yFract="0.24928548"
                           z3="10.58856"
                           zFract="0.62879029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32911"
                           xFract="0.84868348"
                           y3="1.74263"
                           yFract="0.39392197"
                           z3="4.15509"
                           zFract="0.24674557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62272"
                           xFract="0.17227171"
                           y3="2.60277"
                           yFract="0.58835561"
                           z3="6.20067"
                           zFract="0.36822015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.60136"
                           xFract="0.33815939"
                           y3="4.03348"
                           yFract="0.91176738"
                           z3="0.04166"
                           zFract="0.00247393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77223"
                           xFract="0.0254967"
                           y3="3.29517"
                           yFract="0.74487226"
                           z3="2.11884"
                           zFract="0.12582504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.02619"
                           xFract="0.02873785"
                           y3="2.03167"
                           yFract="0.45925845"
                           z3="12.71545"
                           zFract="0.75509338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76493"
                           xFract="0.52661502"
                           y3="3.33438"
                           yFract="0.75373624"
                           z3="14.80443"
                           zFract="0.87914522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89458"
                           xFract="0.93545631"
                           y3="1.53094"
                           yFract="0.3460696"
                           z3="8.46106"
                           zFract="0.50245099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49714"
                           xFract="0.07050203"
                           y3="3.21689"
                           yFract="0.72717714"
                           z3="10.41619"
                           zFract="0.61855429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42571"
                           xFract="0.36665009"
                           y3="3.98132"
                           yFract="0.89997666"
                           z3="4.0557"
                           zFract="0.2408434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.09232"
                           xFract="0.66013031"
                           y3="0.48452"
                           yFract="0.10952635"
                           z3="6.27918"
                           zFract="0.37288238"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38491"
                           xFract="0.87636651"
                           y3="1.89091"
                           yFract="0.42744065"
                           z3="0.13675"
                           zFract="0.00812075"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.10005"
                           xFract="0.5310954"
                           y3="1.06153"
                           yFract="0.23995915"
                           z3="2.0112"
                           zFract="0.11943296"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.16055"
                           xFract="0.51509951"
                           y3="4.27931"
                           yFract="0.96733738"
                           z3="12.65913"
                           zFract="0.75174888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51084"
                           xFract="0.02757486"
                           y3="1.12877"
                           yFract="0.25515817"
                           z3="14.87524"
                           zFract="0.88335019"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16164"
                           xFract="0.39499697"
                           y3="3.77474"
                           yFract="0.85327934"
                           z3="8.41954"
                           zFract="0.49998536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.30653"
                           xFract="0.5662183"
                           y3="1.01465"
                           yFract="0.22936198"
                           z3="10.53309"
                           zFract="0.62549627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83086"
                           xFract="0.36506302"
                           y3="1.79084"
                           yFract="0.40481928"
                           z3="4.27133"
                           zFract="0.25364836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75641"
                           xFract="0.63868958"
                           y3="2.60868"
                           yFract="0.58969209"
                           z3="6.21749"
                           zFract="0.36921898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96375"
                           xFract="0.84958003"
                           y3="4.11543"
                           yFract="0.93029273"
                           z3="0.02115"
                           zFract="0.00125597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9910"
                           xFract="0.57993618"
                           y3="3.41458"
                           yFract="0.77186549"
                           z3="2.15157"
                           zFract="0.12776868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.59899"
                           xFract="0.53394143"
                           y3="1.95457"
                           yFract="0.44183059"
                           z3="12.54016"
                           zFract="0.74468397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77313"
                           xFract="0.03176747"
                           y3="3.35221"
                           yFract="0.75776615"
                           z3="14.74179"
                           zFract="0.87542541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20865"
                           xFract="0.43127652"
                           y3="1.72232"
                           yFract="0.38933043"
                           z3="8.39574"
                           zFract="0.49857203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14373"
                           xFract="0.60065883"
                           y3="3.33339"
                           yFract="0.75351253"
                           z3="10.35598"
                           zFract="0.61497878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.353">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21979"
                           xFract="0.89693566"
                           y3="4.09094"
                           yFract="0.92475683"
                           z3="4.19435"
                           zFract="0.24907698"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.57967"
                           xFract="0.15154244"
                           y3="0.33677"
                           yFract="0.07612693"
                           z3="6.25697"
                           zFract="0.37156346"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79422"
                           xFract="0.36889884"
                           y3="1.88824"
                           yFract="0.42683653"
                           z3="0.23005"
                           zFract="0.01366127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35903"
                           xFract="0.06403699"
                           y3="1.18843"
                           yFract="0.26864433"
                           z3="2.17493"
                           zFract="0.12915589"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.38892"
                           xFract="0.01520169"
                           y3="4.27222"
                           yFract="0.96573413"
                           z3="12.59714"
                           zFract="0.74806767"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15346"
                           xFract="0.55147254"
                           y3="1.14931"
                           yFract="0.25980182"
                           z3="14.70818"
                           zFract="0.87342952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49819"
                           xFract="0.93187646"
                           y3="3.91788"
                           yFract="0.8856367"
                           z3="8.42711"
                           zFract="0.5004349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.0991"
                           xFract="0.1024939"
                           y3="1.07847"
                           yFract="0.24378795"
                           z3="10.58678"
                           zFract="0.62868459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32643"
                           xFract="0.84713708"
                           y3="1.73359"
                           yFract="0.39187848"
                           z3="4.14934"
                           zFract="0.24640411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61952"
                           xFract="0.1717792"
                           y3="2.59287"
                           yFract="0.58611771"
                           z3="6.1997"
                           zFract="0.36816254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.61571"
                           xFract="0.3364013"
                           y3="4.04278"
                           yFract="0.91386964"
                           z3="0.04683"
                           zFract="0.00278095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77361"
                           xFract="0.02521977"
                           y3="3.29511"
                           yFract="0.7448587"
                           z3="2.12352"
                           zFract="0.12610296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.04322"
                           xFract="0.02665177"
                           y3="2.04271"
                           yFract="0.46175404"
                           z3="12.71554"
                           zFract="0.75509872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77026"
                           xFract="0.52830947"
                           y3="3.34014"
                           yFract="0.75503829"
                           z3="14.82123"
                           zFract="0.88014287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89354"
                           xFract="0.93555901"
                           y3="1.53365"
                           yFract="0.3466822"
                           z3="8.46151"
                           zFract="0.50247771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50468"
                           xFract="0.06942834"
                           y3="3.22045"
                           yFract="0.72798188"
                           z3="10.41594"
                           zFract="0.61853944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.41499"
                           xFract="0.36798464"
                           y3="3.97456"
                           yFract="0.89844857"
                           z3="4.05405"
                           zFract="0.24074542"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.10184"
                           xFract="0.66150459"
                           y3="0.48019"
                           yFract="0.10854756"
                           z3="6.28479"
                           zFract="0.37321552"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38149"
                           xFract="0.87616153"
                           y3="1.89502"
                           yFract="0.42836972"
                           z3="0.13962"
                           zFract="0.00829118"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.11039"
                           xFract="0.53315351"
                           y3="1.06183"
                           yFract="0.24002697"
                           z3="2.01448"
                           zFract="0.11962774"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.15428"
                           xFract="0.51342788"
                           y3="4.27538"
                           yFract="0.966449"
                           z3="12.64246"
                           zFract="0.75075895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50702"
                           xFract="0.02955014"
                           y3="1.13963"
                           yFract="0.25761307"
                           z3="14.87864"
                           zFract="0.8835521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16576"
                           xFract="0.39510366"
                           y3="3.78282"
                           yFract="0.85510582"
                           z3="8.40153"
                           zFract="0.49891586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.29982"
                           xFract="0.56427177"
                           y3="1.00905"
                           yFract="0.2280961"
                           z3="10.53253"
                           zFract="0.62546301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84178"
                           xFract="0.36563198"
                           y3="1.77696"
                           yFract="0.40168171"
                           z3="4.25898"
                           zFract="0.25291497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75994"
                           xFract="0.63954678"
                           y3="2.61015"
                           yFract="0.59002438"
                           z3="6.22807"
                           zFract="0.36984727"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96204"
                           xFract="0.85113505"
                           y3="4.13215"
                           yFract="0.93407228"
                           z3="0.02761"
                           zFract="0.00163959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99697"
                           xFract="0.58115689"
                           y3="3.41504"
                           yFract="0.77196947"
                           z3="2.16144"
                           zFract="0.1283548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.59367"
                           xFract="0.53231788"
                           y3="1.94942"
                           yFract="0.44066643"
                           z3="12.5377"
                           zFract="0.74453789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76079"
                           xFract="0.03430527"
                           y3="3.35329"
                           yFract="0.75801028"
                           z3="14.74336"
                           zFract="0.87551864"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21325"
                           xFract="0.4315667"
                           y3="1.71692"
                           yFract="0.38810976"
                           z3="8.38192"
                           zFract="0.49775134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1421"
                           xFract="0.60023688"
                           y3="3.33248"
                           yFract="0.75330683"
                           z3="10.3577"
                           zFract="0.61508092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.354">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21686"
                           xFract="0.89663107"
                           y3="4.09332"
                           yFract="0.92529482"
                           z3="4.19684"
                           zFract="0.24922485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.5738"
                           xFract="0.15108954"
                           y3="0.34293"
                           yFract="0.0775194"
                           z3="6.25916"
                           zFract="0.37169351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78801"
                           xFract="0.36887782"
                           y3="1.89881"
                           yFract="0.42922587"
                           z3="0.23208"
                           zFract="0.01378182"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36053"
                           xFract="0.06277246"
                           y3="1.17984"
                           yFract="0.26670257"
                           z3="2.18413"
                           zFract="0.12970222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.3960"
                           xFract="0.01260292"
                           y3="4.26149"
                           yFract="0.96330861"
                           z3="12.58456"
                           zFract="0.74732062"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16019"
                           xFract="0.55458261"
                           y3="1.16517"
                           yFract="0.26338697"
                           z3="14.70618"
                           zFract="0.87331075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50169"
                           xFract="0.93213553"
                           y3="3.91411"
                           yFract="0.8847845"
                           z3="8.42698"
                           zFract="0.50042718"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09535"
                           xFract="0.10053011"
                           y3="1.0546"
                           yFract="0.23839214"
                           z3="10.58464"
                           zFract="0.62855751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3239"
                           xFract="0.84568786"
                           y3="1.72515"
                           yFract="0.38997062"
                           z3="4.14375"
                           zFract="0.24607216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61721"
                           xFract="0.17113621"
                           y3="2.58318"
                           yFract="0.58392729"
                           z3="6.19902"
                           zFract="0.36812216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.62937"
                           xFract="0.33482124"
                           y3="4.05246"
                           yFract="0.9160578"
                           z3="0.0515"
                           zFract="0.00305827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77408"
                           xFract="0.02513793"
                           y3="3.2952"
                           yFract="0.74487905"
                           z3="2.12812"
                           zFract="0.12637613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.06014"
                           xFract="0.02462339"
                           y3="2.05407"
                           yFract="0.46432196"
                           z3="12.71511"
                           zFract="0.75507319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77585"
                           xFract="0.52998814"
                           y3="3.34531"
                           yFract="0.75620697"
                           z3="14.83781"
                           zFract="0.88112745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89088"
                           xFract="0.93542369"
                           y3="1.53706"
                           yFract="0.34745303"
                           z3="8.46166"
                           zFract="0.50248662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.51155"
                           xFract="0.06843946"
                           y3="3.2236"
                           yFract="0.72869393"
                           z3="10.41678"
                           zFract="0.61858932"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40427"
                           xFract="0.36931693"
                           y3="3.96778"
                           yFract="0.89691595"
                           z3="4.05337"
                           zFract="0.24070504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.11159"
                           xFract="0.66288208"
                           y3="0.47549"
                           yFract="0.10748513"
                           z3="6.29038"
                           zFract="0.37354748"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37752"
                           xFract="0.87582401"
                           y3="1.89891"
                           yFract="0.42924905"
                           z3="0.14137"
                           zFract="0.00839511"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12107"
                           xFract="0.53526689"
                           y3="1.06203"
                           yFract="0.24007218"
                           z3="2.01911"
                           zFract="0.11990268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1486"
                           xFract="0.51176098"
                           y3="4.27047"
                           yFract="0.9653391"
                           z3="12.6256"
                           zFract="0.74975773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50236"
                           xFract="0.03166612"
                           y3="1.15028"
                           yFract="0.2600205"
                           z3="14.88195"
                           zFract="0.88374866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16965"
                           xFract="0.39534693"
                           y3="3.79171"
                           yFract="0.85711541"
                           z3="8.38296"
                           zFract="0.4978131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.29433"
                           xFract="0.56254826"
                           y3="1.00331"
                           yFract="0.22679857"
                           z3="10.53076"
                           zFract="0.6253579"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.85265"
                           xFract="0.36623976"
                           y3="1.76351"
                           yFract="0.39864134"
                           z3="4.24559"
                           zFract="0.25211981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7650"
                           xFract="0.64079165"
                           y3="2.6124"
                           yFract="0.59053299"
                           z3="6.23916"
                           zFract="0.37050583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96081"
                           xFract="0.85274222"
                           y3="4.1485"
                           yFract="0.9377682"
                           z3="0.03411"
                           zFract="0.00202559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00159"
                           xFract="0.58206019"
                           y3="3.41503"
                           yFract="0.77196721"
                           z3="2.17121"
                           zFract="0.12893498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.58695"
                           xFract="0.53062258"
                           y3="1.94606"
                           yFract="0.4399069"
                           z3="12.5357"
                           zFract="0.74441912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74853"
                           xFract="0.03683193"
                           y3="3.35441"
                           yFract="0.75826346"
                           z3="14.74536"
                           zFract="0.87563741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21838"
                           xFract="0.43189622"
                           y3="1.71095"
                           yFract="0.38676024"
                           z3="8.36832"
                           zFract="0.49694372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14014"
                           xFract="0.59971755"
                           y3="3.33128"
                           yFract="0.75303557"
                           z3="10.36073"
                           zFract="0.61526085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.355">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21301"
                           xFract="0.89603787"
                           y3="4.09474"
                           yFract="0.92561581"
                           z3="4.19941"
                           zFract="0.24937746"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.56857"
                           xFract="0.15078001"
                           y3="0.34925"
                           yFract="0.07894803"
                           z3="6.26194"
                           zFract="0.3718586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78189"
                           xFract="0.3689038"
                           y3="1.90964"
                           yFract="0.43167399"
                           z3="0.23222"
                           zFract="0.01379014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36251"
                           xFract="0.06141396"
                           y3="1.17125"
                           yFract="0.2647608"
                           z3="2.19334"
                           zFract="0.13024915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.40325"
                           xFract="0.00993357"
                           y3="4.25043"
                           yFract="0.9608085"
                           z3="12.57262"
                           zFract="0.74661157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16632"
                           xFract="0.5575368"
                           y3="1.18069"
                           yFract="0.26689526"
                           z3="14.7052"
                           zFract="0.87325255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50487"
                           xFract="0.9322438"
                           y3="3.90956"
                           yFract="0.88375597"
                           z3="8.42608"
                           zFract="0.50037374"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09227"
                           xFract="0.09851653"
                           y3="1.03145"
                           yFract="0.23315909"
                           z3="10.58207"
                           zFract="0.62840489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32157"
                           xFract="0.84435805"
                           y3="1.71742"
                           yFract="0.38822325"
                           z3="4.13844"
                           zFract="0.24575683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61577"
                           xFract="0.17035793"
                           y3="2.5738"
                           yFract="0.58180695"
                           z3="6.19856"
                           zFract="0.36809485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.64224"
                           xFract="0.33343991"
                           y3="4.06253"
                           yFract="0.91833412"
                           z3="0.05564"
                           zFract="0.00330412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77358"
                           xFract="0.02526068"
                           y3="3.29542"
                           yFract="0.74492878"
                           z3="2.13265"
                           zFract="0.12664514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.07681"
                           xFract="0.02265639"
                           y3="2.06554"
                           yFract="0.46691475"
                           z3="12.71412"
                           zFract="0.7550144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78168"
                           xFract="0.5316584"
                           y3="3.34999"
                           yFract="0.75726488"
                           z3="14.85404"
                           zFract="0.88209125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.88671"
                           xFract="0.93506963"
                           y3="1.54115"
                           yFract="0.34837757"
                           z3="8.46157"
                           zFract="0.50248127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.51762"
                           xFract="0.06754277"
                           y3="3.22618"
                           yFract="0.72927714"
                           z3="10.41865"
                           zFract="0.61870037"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.39365"
                           xFract="0.37062286"
                           y3="3.96094"
                           yFract="0.89536977"
                           z3="4.05371"
                           zFract="0.24072523"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.12145"
                           xFract="0.66424494"
                           y3="0.47047"
                           yFract="0.10635036"
                           z3="6.29584"
                           zFract="0.37387171"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37297"
                           xFract="0.87535261"
                           y3="1.90262"
                           yFract="0.43008769"
                           z3="0.1420"
                           zFract="0.00843252"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13195"
                           xFract="0.53741037"
                           y3="1.06215"
                           yFract="0.24009931"
                           z3="2.02497"
                           zFract="0.12025067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.14354"
                           xFract="0.51010469"
                           y3="4.26458"
                           yFract="0.96400766"
                           z3="12.60879"
                           zFract="0.74875949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49684"
                           xFract="0.03391542"
                           y3="1.16062"
                           yFract="0.26235786"
                           z3="14.88511"
                           zFract="0.88393631"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17324"
                           xFract="0.39572353"
                           y3="3.80126"
                           yFract="0.85927418"
                           z3="8.36408"
                           zFract="0.49669193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.29011"
                           xFract="0.56106772"
                           y3="0.99752"
                           yFract="0.22548974"
                           z3="10.52773"
                           zFract="0.62517797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86347"
                           xFract="0.36690104"
                           y3="1.75062"
                           yFract="0.39572756"
                           z3="4.23143"
                           zFract="0.25127894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.77153"
                           xFract="0.64240568"
                           y3="2.61537"
                           yFract="0.59120436"
                           z3="6.25047"
                           zFract="0.37117747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96002"
                           xFract="0.85438354"
                           y3="4.16439"
                           yFract="0.94136013"
                           z3="0.04067"
                           zFract="0.00241514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00486"
                           xFract="0.58264044"
                           y3="3.4145"
                           yFract="0.7718474"
                           z3="2.18075"
                           zFract="0.1295015"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.5788"
                           xFract="0.52884626"
                           y3="1.94446"
                           yFract="0.43954522"
                           z3="12.53414"
                           zFract="0.74432648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73643"
                           xFract="0.03934649"
                           y3="3.3557"
                           yFract="0.75855507"
                           z3="14.74774"
                           zFract="0.87577874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22392"
                           xFract="0.43224948"
                           y3="1.70448"
                           yFract="0.3852977"
                           z3="8.35514"
                           zFract="0.49616104"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13777"
                           xFract="0.59907614"
                           y3="3.32971"
                           yFract="0.75268067"
                           z3="10.3649"
                           zFract="0.61550848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.356">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20837"
                           xFract="0.89517134"
                           y3="4.09511"
                           yFract="0.92569945"
                           z3="4.20213"
                           zFract="0.24953899"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.56408"
                           xFract="0.15062438"
                           y3="0.35565"
                           yFract="0.08039475"
                           z3="6.26523"
                           zFract="0.37205397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77591"
                           xFract="0.36898431"
                           y3="1.92071"
                           yFract="0.43417636"
                           z3="0.23063"
                           zFract="0.01369572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36486"
                           xFract="0.05999433"
                           y3="1.16276"
                           yFract="0.26284163"
                           z3="2.20238"
                           zFract="0.13078598"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.41071"
                           xFract="0.00719824"
                           y3="4.23915"
                           yFract="0.95825865"
                           z3="12.56154"
                           zFract="0.7459536"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17185"
                           xFract="0.56032154"
                           y3="1.19575"
                           yFract="0.27029958"
                           z3="14.70519"
                           zFract="0.87325196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50763"
                           xFract="0.93218621"
                           y3="3.90427"
                           yFract="0.88256017"
                           z3="8.42445"
                           zFract="0.50027694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08997"
                           xFract="0.09646667"
                           y3="1.00933"
                           yFract="0.22815887"
                           z3="10.57902"
                           zFract="0.62822377"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31952"
                           xFract="0.84317233"
                           y3="1.71048"
                           yFract="0.38665446"
                           z3="4.13352"
                           zFract="0.24546466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61516"
                           xFract="0.16946125"
                           y3="2.56481"
                           yFract="0.57977476"
                           z3="6.19826"
                           zFract="0.36807703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.65425"
                           xFract="0.33226649"
                           y3="4.07295"
                           yFract="0.92068956"
                           z3="0.05924"
                           zFract="0.0035179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77207"
                           xFract="0.02559697"
                           y3="3.29578"
                           yFract="0.74501015"
                           z3="2.13709"
                           zFract="0.1269088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.09311"
                           xFract="0.02075052"
                           y3="2.07691"
                           yFract="0.46948493"
                           z3="12.71257"
                           zFract="0.75492235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78773"
                           xFract="0.53332766"
                           y3="3.35428"
                           yFract="0.75823463"
                           z3="14.86977"
                           zFract="0.88302536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.88115"
                           xFract="0.93451352"
                           y3="1.54586"
                           yFract="0.34944226"
                           z3="8.46127"
                           zFract="0.50246346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52276"
                           xFract="0.06674451"
                           y3="3.22802"
                           yFract="0.72969307"
                           z3="10.42146"
                           zFract="0.61886724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38328"
                           xFract="0.37186967"
                           y3="3.95401"
                           yFract="0.89380325"
                           z3="4.05515"
                           zFract="0.24081074"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.13133"
                           xFract="0.66558006"
                           y3="0.46517"
                           yFract="0.1051523"
                           z3="6.30105"
                           zFract="0.37418111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36787"
                           xFract="0.87475884"
                           y3="1.9062"
                           yFract="0.43089695"
                           z3="0.14154"
                           zFract="0.0084052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.14285"
                           xFract="0.53954873"
                           y3="1.06219"
                           yFract="0.24010835"
                           z3="2.03192"
                           zFract="0.12066339"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.13911"
                           xFract="0.50846775"
                           y3="4.25777"
                           yFract="0.96246826"
                           z3="12.59224"
                           zFract="0.74777668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49047"
                           xFract="0.03629156"
                           y3="1.17061"
                           yFract="0.2646161"
                           z3="14.88805"
                           zFract="0.8841109"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17645"
                           xFract="0.39622876"
                           y3="3.81129"
                           yFract="0.86154146"
                           z3="8.34514"
                           zFract="0.4955672"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28719"
                           xFract="0.55984619"
                           y3="0.99177"
                           yFract="0.22418996"
                           z3="10.52341"
                           zFract="0.62492143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87424"
                           xFract="0.36763165"
                           y3="1.73843"
                           yFract="0.39297202"
                           z3="4.21677"
                           zFract="0.25040837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.77945"
                           xFract="0.64436416"
                           y3="2.61898"
                           yFract="0.59202041"
                           z3="6.26172"
                           zFract="0.37184554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.95962"
                           xFract="0.85603791"
                           y3="4.17972"
                           yFract="0.94482547"
                           z3="0.04728"
                           zFract="0.00280767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00675"
                           xFract="0.58288159"
                           y3="3.41336"
                           yFract="0.77158971"
                           z3="2.1899"
                           zFract="0.13004487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.56917"
                           xFract="0.52696782"
                           y3="1.94452"
                           yFract="0.43955878"
                           z3="12.53301"
                           zFract="0.74425937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72456"
                           xFract="0.0418488"
                           y3="3.35728"
                           yFract="0.75891223"
                           z3="14.75048"
                           zFract="0.87594146"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22975"
                           xFract="0.43261205"
                           y3="1.69759"
                           yFract="0.38374022"
                           z3="8.34257"
                           zFract="0.49541458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13489"
                           xFract="0.59828516"
                           y3="3.3277"
                           yFract="0.75222631"
                           z3="10.37002"
                           zFract="0.61581253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s7s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.357">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20303"
                           xFract="0.89404345"
                           y3="4.09438"
                           yFract="0.92553443"
                           z3="4.20509"
                           zFract="0.24971477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.56045"
                           xFract="0.15063938"
                           y3="0.36207"
                           yFract="0.08184599"
                           z3="6.26896"
                           zFract="0.37227547"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77011"
                           xFract="0.3691238"
                           y3="1.93199"
                           yFract="0.4367262"
                           z3="0.2275"
                           zFract="0.01350984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3675"
                           xFract="0.05854053"
                           y3="1.15447"
                           yFract="0.26096768"
                           z3="2.21107"
                           zFract="0.13130202"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.41838"
                           xFract="0.00440597"
                           y3="4.22773"
                           yFract="0.95567716"
                           z3="12.55151"
                           zFract="0.74535798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1768"
                           xFract="0.56292605"
                           y3="1.21022"
                           yFract="0.27357052"
                           z3="14.70609"
                           zFract="0.8733054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50987"
                           xFract="0.93195448"
                           y3="3.89834"
                           yFract="0.88121969"
                           z3="8.42213"
                           zFract="0.50013917"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08853"
                           xFract="0.09439313"
                           y3="0.98849"
                           yFract="0.22344799"
                           z3="10.57542"
                           zFract="0.62800999"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31781"
                           xFract="0.84215377"
                           y3="1.70443"
                           yFract="0.38528686"
                           z3="4.12912"
                           zFract="0.24520337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61535"
                           xFract="0.16845996"
                           y3="2.55628"
                           yFract="0.57784655"
                           z3="6.19805"
                           zFract="0.36806456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.66532"
                           xFract="0.3313144"
                           y3="4.0837"
                           yFract="0.92311959"
                           z3="0.06231"
                           zFract="0.00370021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76954"
                           xFract="0.02614764"
                           y3="3.29627"
                           yFract="0.74512092"
                           z3="2.14142"
                           zFract="0.12716593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.10893"
                           xFract="0.01890358"
                           y3="2.08797"
                           yFract="0.47198504"
                           z3="12.71045"
                           zFract="0.75479646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79398"
                           xFract="0.53500329"
                           y3="3.35828"
                           yFract="0.75913884"
                           z3="14.8849"
                           zFract="0.88392384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.87435"
                           xFract="0.93378135"
                           y3="1.55116"
                           yFract="0.35064033"
                           z3="8.46082"
                           zFract="0.50243673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52685"
                           xFract="0.06605686"
                           y3="3.22902"
                           yFract="0.72991912"
                           z3="10.42511"
                           zFract="0.61908399"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37326"
                           xFract="0.37303441"
                           y3="3.94696"
                           yFract="0.8922096"
                           z3="4.05775"
                           zFract="0.24096514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.14113"
                           xFract="0.66687466"
                           y3="0.45965"
                           yFract="0.1039045"
                           z3="6.3059"
                           zFract="0.37446912"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3622"
                           xFract="0.87404444"
                           y3="1.9097"
                           yFract="0.43168812"
                           z3="0.14001"
                           zFract="0.00831434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15364"
                           xFract="0.54165651"
                           y3="1.06215"
                           yFract="0.24009931"
                           z3="2.03979"
                           zFract="0.12113074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1353"
                           xFract="0.50685725"
                           y3="4.25012"
                           yFract="0.96073898"
                           z3="12.57615"
                           zFract="0.7468212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48325"
                           xFract="0.03878437"
                           y3="1.18016"
                           yFract="0.26677487"
                           z3="14.89071"
                           zFract="0.88426886"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17922"
                           xFract="0.39685404"
                           y3="3.82162"
                           yFract="0.86387655"
                           z3="8.32637"
                           zFract="0.49445256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28558"
                           xFract="0.55889581"
                           y3="0.98615"
                           yFract="0.22291956"
                           z3="10.51782"
                           zFract="0.62458947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88493"
                           xFract="0.36843589"
                           y3="1.72703"
                           yFract="0.39039505"
                           z3="4.20187"
                           zFract="0.24952355"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.78868"
                           xFract="0.64664577"
                           y3="2.62318"
                           yFract="0.59296982"
                           z3="6.27267"
                           zFract="0.37249579"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.95957"
                           xFract="0.85768959"
                           y3="4.19442"
                           yFract="0.94814841"
                           z3="0.05396"
                           zFract="0.00320436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00728"
                           xFract="0.58277964"
                           y3="3.41154"
                           yFract="0.7711783"
                           z3="2.19855"
                           zFract="0.13055854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.55806"
                           xFract="0.52497485"
                           y3="1.94613"
                           yFract="0.43992272"
                           z3="12.53227"
                           zFract="0.74421543"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71299"
                           xFract="0.04433985"
                           y3="3.35928"
                           yFract="0.75936433"
                           z3="14.75354"
                           zFract="0.87612317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23572"
                           xFract="0.43296246"
                           y3="1.69035"
                           yFract="0.38210362"
                           z3="8.33078"
                           zFract="0.49471445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13143"
                           xFract="0.59732073"
                           y3="3.32516"
                           yFract="0.75165214"
                           z3="10.37592"
                           zFract="0.6161629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.358">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19712"
                           xFract="0.89267513"
                           y3="4.09251"
                           yFract="0.92511172"
                           z3="4.20835"
                           zFract="0.24990836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.55775"
                           xFract="0.15083418"
                           y3="0.36847"
                           yFract="0.08329271"
                           z3="6.27303"
                           zFract="0.37251717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76451"
                           xFract="0.36932279"
                           y3="1.94345"
                           yFract="0.43931673"
                           z3="0.22302"
                           zFract="0.0132438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37033"
                           xFract="0.05708232"
                           y3="1.14647"
                           yFract="0.25915928"
                           z3="2.21923"
                           zFract="0.1317866"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-2.42628"
                           xFract="0.0015653"
                           y3="4.21628"
                           yFract="0.95308889"
                           z3="12.54268"
                           zFract="0.74483362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1812"
                           xFract="0.5653449"
                           y3="1.2240"
                           yFract="0.27668549"
                           z3="14.70783"
                           zFract="0.87340873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51152"
                           xFract="0.93154396"
                           y3="3.89185"
                           yFract="0.87975263"
                           z3="8.41919"
                           zFract="0.49996458"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08801"
                           xFract="0.09230902"
                           y3="0.96915"
                           yFract="0.21907618"
                           z3="10.57121"
                           zFract="0.62775998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31652"
                           xFract="0.84132594"
                           y3="1.69934"
                           yFract="0.38413627"
                           z3="4.12537"
                           zFract="0.24498068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61627"
                           xFract="0.16737791"
                           y3="2.5483"
                           yFract="0.57604267"
                           z3="6.19787"
                           zFract="0.36805387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.67542"
                           xFract="0.33058949"
                           y3="4.09478"
                           yFract="0.92562422"
                           z3="0.06483"
                           zFract="0.00384986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76599"
                           xFract="0.02691155"
                           y3="3.29688"
                           yFract="0.74525881"
                           z3="2.14565"
                           zFract="0.12741713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.1242"
                           xFract="0.01710667"
                           y3="2.09852"
                           yFract="0.47436986"
                           z3="12.70779"
                           zFract="0.7546385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80042"
                           xFract="0.53669464"
                           y3="3.36209"
                           yFract="0.76000009"
                           z3="14.89932"
                           zFract="0.88478016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.86645"
                           xFract="0.93289375"
                           y3="1.55699"
                           yFract="0.3519582"
                           z3="8.46026"
                           zFract="0.50240348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52981"
                           xFract="0.06548191"
                           y3="3.22906"
                           yFract="0.72992816"
                           z3="10.42949"
                           zFract="0.61934409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36372"
                           xFract="0.37408823"
                           y3="3.93976"
                           yFract="0.89058204"
                           z3="4.06156"
                           zFract="0.24119139"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.15079"
                           xFract="0.66812376"
                           y3="0.45397"
                           yFract="0.10262054"
                           z3="6.31026"
                           zFract="0.37472803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35598"
                           xFract="0.87322011"
                           y3="1.91318"
                           yFract="0.43247478"
                           z3="0.13746"
                           zFract="0.00816291"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16417"
                           xFract="0.54370661"
                           y3="1.06205"
                           yFract="0.24007671"
                           z3="2.04843"
                           zFract="0.12164382"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.13208"
                           xFract="0.50527747"
                           y3="4.24172"
                           yFract="0.95884016"
                           z3="12.5607"
                           zFract="0.74590372"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4752"
                           xFract="0.04138655"
                           y3="1.18924"
                           yFract="0.26882741"
                           z3="14.89303"
                           zFract="0.88440663"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18152"
                           xFract="0.39758829"
                           y3="3.8321"
                           yFract="0.86624556"
                           z3="8.30799"
                           zFract="0.49336109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28528"
                           xFract="0.55822674"
                           y3="0.98075"
                           yFract="0.22169889"
                           z3="10.51096"
                           zFract="0.6241821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89553"
                           xFract="0.36931971"
                           y3="1.71649"
                           yFract="0.38801249"
                           z3="4.18701"
                           zFract="0.2486411"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.79912"
                           xFract="0.64922191"
                           y3="2.62789"
                           yFract="0.59403451"
                           z3="6.28308"
                           zFract="0.37311398"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.95982"
                           xFract="0.85931975"
                           y3="4.20841"
                           yFract="0.95131084"
                           z3="0.06072"
                           zFract="0.00360579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00651"
                           xFract="0.58234068"
                           y3="3.40899"
                           yFract="0.77060187"
                           z3="2.20654"
                           zFract="0.13103301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.54549"
                           xFract="0.5228509"
                           y3="1.94911"
                           yFract="0.44059635"
                           z3="12.53191"
                           zFract="0.74419405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.70177"
                           xFract="0.04681889"
                           y3="3.36178"
                           yFract="0.75992946"
                           z3="14.75687"
                           zFract="0.87632092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24171"
                           xFract="0.43328514"
                           y3="1.68283"
                           yFract="0.38040373"
                           z3="8.31995"
                           zFract="0.49407132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.12734"
                           xFract="0.59616515"
                           y3="3.32202"
                           yFract="0.75094234"
                           z3="10.38242"
                           zFract="0.61654889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s8;s6;;s5s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s17s20s25s27;s6s13s24;s5s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.359">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19075"
                           xFract="0.8910879"
                           y3="4.0895"
                           yFract="0.92443131"
                           z3="4.21198"
                           zFract="0.25012392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.55607"
                           xFract="0.151223"
                           y3="0.37482"
                           yFract="0.08472812"
                           z3="6.27733"
                           zFract="0.37277252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75915"
                           xFract="0.36958571"
                           y3="1.95506"
                           yFract="0.44194117"
                           z3="0.2174"
                           zFract="0.01291007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37325"
                           xFract="0.0556483"
                           y3="1.13884"
                           yFract="0.25743452"
                           z3="2.2267"
                           zFract="0.13223019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.67375"
                           xFract="0.99868539"
                           y3="4.2049"
                           yFract="0.95051757"
                           z3="12.53522"
                           zFract="0.74439061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18507"
                           xFract="0.56757297"
                           y3="1.23701"
                           yFract="0.2796264"
                           z3="14.71036"
                           zFract="0.87355897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5125"
                           xFract="0.93094576"
                           y3="3.88486"
                           yFract="0.87817254"
                           z3="8.41571"
                           zFract="0.49975792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08846"
                           xFract="0.0902283"
                           y3="0.95152"
                           yFract="0.21509093"
                           z3="10.56637"
                           zFract="0.62747256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31571"
                           xFract="0.84070623"
                           y3="1.69526"
                           yFract="0.38321399"
                           z3="4.12237"
                           zFract="0.24480253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61784"
                           xFract="0.16623644"
                           y3="2.54092"
                           yFract="0.57437443"
                           z3="6.19767"
                           zFract="0.36804199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68448"
                           xFract="0.33010209"
                           y3="4.10616"
                           yFract="0.92819666"
                           z3="0.06683"
                           zFract="0.00396863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76144"
                           xFract="0.02788366"
                           y3="3.2976"
                           yFract="0.74542157"
                           z3="2.14975"
                           zFract="0.1276606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.13884"
                           xFract="0.01535397"
                           y3="2.10837"
                           yFract="0.47659645"
                           z3="12.70462"
                           zFract="0.75445025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80705"
                           xFract="0.53841075"
                           y3="3.36579"
                           yFract="0.76083647"
                           z3="14.91295"
                           zFract="0.88558956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.85763"
                           xFract="0.93188142"
                           y3="1.56331"
                           yFract="0.35338683"
                           z3="8.45964"
                           zFract="0.50236666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.53158"
                           xFract="0.06502125"
                           y3="3.22805"
                           yFract="0.72969985"
                           z3="10.43447"
                           zFract="0.61963982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35477"
                           xFract="0.37500846"
                           y3="3.9324"
                           yFract="0.88891832"
                           z3="4.06661"
                           zFract="0.24149128"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.16023"
                           xFract="0.66931737"
                           y3="0.44818"
                           yFract="0.10131172"
                           z3="6.31401"
                           zFract="0.37495072"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34921"
                           xFract="0.8722915"
                           y3="1.91669"
                           yFract="0.43326821"
                           z3="0.13395"
                           zFract="0.00795448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17432"
                           xFract="0.54567441"
                           y3="1.06188"
                           yFract="0.24003829"
                           z3="2.05763"
                           zFract="0.12219015"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1294"
                           xFract="0.5037356"
                           y3="4.23272"
                           yFract="0.95680571"
                           z3="12.54605"
                           zFract="0.74503374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46635"
                           xFract="0.04408543"
                           y3="1.19779"
                           yFract="0.27076014"
                           z3="14.89495"
                           zFract="0.88452065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18331"
                           xFract="0.39841672"
                           y3="3.84253"
                           yFract="0.86860326"
                           z3="8.29022"
                           zFract="0.49230583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28623"
                           xFract="0.55783629"
                           y3="0.97565"
                           yFract="0.22054603"
                           z3="10.50292"
                           zFract="0.62370465"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.90599"
                           xFract="0.37027672"
                           y3="1.70684"
                           yFract="0.38583111"
                           z3="4.1724"
                           zFract="0.2477735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.81067"
                           xFract="0.65206507"
                           y3="2.63304"
                           yFract="0.59519867"
                           z3="6.29274"
                           zFract="0.37368762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96033"
                           xFract="0.86091265"
                           y3="4.22162"
                           yFract="0.95429696"
                           z3="0.06756"
                           zFract="0.00401198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0045"
                           xFract="0.58156856"
                           y3="3.40564"
                           yFract="0.7698446"
                           z3="2.21376"
                           zFract="0.13146177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.53149"
                           xFract="0.52058038"
                           y3="1.95327"
                           yFract="0.44153671"
                           z3="12.53189"
                           zFract="0.74419286"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.69094"
                           xFract="0.04928714"
                           y3="3.36486"
                           yFract="0.7606257"
                           z3="14.76043"
                           zFract="0.87653233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24757"
                           xFract="0.43355864"
                           y3="1.6751"
                           yFract="0.37865636"
                           z3="8.31022"
                           zFract="0.49349351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1226"
                           xFract="0.59480886"
                           y3="3.31823"
                           yFract="0.75008561"
                           z3="10.38933"
                           zFract="0.61695923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.360">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18406"
                           xFract="0.88930918"
                           y3="4.08535"
                           yFract="0.9234932"
                           z3="4.21603"
                           zFract="0.25036443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.55549"
                           xFract="0.15181586"
                           y3="0.38107"
                           yFract="0.08614094"
                           z3="6.28176"
                           zFract="0.37303559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75405"
                           xFract="0.36991083"
                           y3="1.96677"
                           yFract="0.44458821"
                           z3="0.21081"
                           zFract="0.01251873"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37621"
                           xFract="0.05425506"
                           y3="1.13164"
                           yFract="0.25580696"
                           z3="2.23335"
                           zFract="0.1326251"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.66536"
                           xFract="0.99578043"
                           y3="4.19373"
                           yFract="0.94799259"
                           z3="12.52921"
                           zFract="0.74403372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18846"
                           xFract="0.56961325"
                           y3="1.24919"
                           yFract="0.28237968"
                           z3="14.71359"
                           zFract="0.87375078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51277"
                           xFract="0.9301611"
                           y3="3.87745"
                           yFract="0.87649751"
                           z3="8.41179"
                           zFract="0.49952514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.08988"
                           xFract="0.08816564"
                           y3="0.93573"
                           yFract="0.2115216"
                           z3="10.56084"
                           zFract="0.62714417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31545"
                           xFract="0.84031399"
                           y3="1.69224"
                           yFract="0.38253131"
                           z3="4.12023"
                           zFract="0.24467545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61998"
                           xFract="0.16505797"
                           y3="2.5342"
                           yFract="0.57285537"
                           z3="6.19741"
                           zFract="0.36802655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69249"
                           xFract="0.32985302"
                           y3="4.11783"
                           yFract="0.93083466"
                           z3="0.06833"
                           zFract="0.0040577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75594"
                           xFract="0.0290553"
                           y3="3.29844"
                           yFract="0.74561145"
                           z3="2.15372"
                           zFract="0.12789636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.15281"
                           xFract="0.01363297"
                           y3="2.11734"
                           yFract="0.47862412"
                           z3="12.70097"
                           zFract="0.7542335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81387"
                           xFract="0.54016406"
                           y3="3.36949"
                           yFract="0.76167286"
                           z3="14.92572"
                           zFract="0.88634789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.84804"
                           xFract="0.93076696"
                           y3="1.57006"
                           yFract="0.35491266"
                           z3="8.45897"
                           zFract="0.50232687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.53213"
                           xFract="0.06467397"
                           y3="3.22593"
                           yFract="0.72922063"
                           z3="10.43995"
                           zFract="0.61996525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34652"
                           xFract="0.37577244"
                           y3="3.92487"
                           yFract="0.88721616"
                           z3="4.07292"
                           zFract="0.24186599"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.16943"
                           xFract="0.67045947"
                           y3="0.44235"
                           yFract="0.09999385"
                           z3="6.31702"
                           zFract="0.37512947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3419"
                           xFract="0.87126735"
                           y3="1.92029"
                           yFract="0.43408199"
                           z3="0.12956"
                           zFract="0.00769378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18399"
                           xFract="0.54754259"
                           y3="1.06166"
                           yFract="0.23998856"
                           z3="2.06723"
                           zFract="0.12276024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1272"
                           xFract="0.50223344"
                           y3="4.22324"
                           yFract="0.95466276"
                           z3="12.53231"
                           zFract="0.74421781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45675"
                           xFract="0.04686784"
                           y3="1.20578"
                           yFract="0.27256628"
                           z3="14.89642"
                           zFract="0.88460795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18458"
                           xFract="0.39932209"
                           y3="3.85274"
                           yFract="0.87091122"
                           z3="8.27325"
                           zFract="0.49129809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28839"
                           xFract="0.55772679"
                           y3="0.97094"
                           yFract="0.21948134"
                           z3="10.49376"
                           zFract="0.6231607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91625"
                           xFract="0.37130082"
                           y3="1.69813"
                           yFract="0.38386222"
                           z3="4.15829"
                           zFract="0.2469356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.82323"
                           xFract="0.65514438"
                           y3="2.63853"
                           yFract="0.59643969"
                           z3="6.30146"
                           zFract="0.37420545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96105"
                           xFract="0.86245624"
                           y3="4.23403"
                           yFract="0.95710224"
                           z3="0.07449"
                           zFract="0.00442351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00132"
                           xFract="0.58047245"
                           y3="3.40145"
                           yFract="0.76889745"
                           z3="2.2201"
                           zFract="0.13183826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.51611"
                           xFract="0.51815159"
                           y3="1.95842"
                           yFract="0.44270086"
                           z3="12.53215"
                           zFract="0.7442083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68052"
                           xFract="0.05174859"
                           y3="3.36859"
                           yFract="0.76146886"
                           z3="14.76417"
                           zFract="0.87675442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25316"
                           xFract="0.43376233"
                           y3="1.66722"
                           yFract="0.37687509"
                           z3="8.30172"
                           zFract="0.49298875"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1172"
                           xFract="0.59324199"
                           y3="3.31372"
                           yFract="0.74906613"
                           z3="10.39649"
                           zFract="0.61738442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s10s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.361">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17714"
                           xFract="0.88735997"
                           y3="4.08009"
                           yFract="0.92230418"
                           z3="4.22054"
                           zFract="0.25063225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.55606"
                           xFract="0.15261916"
                           y3="0.38719"
                           yFract="0.08752436"
                           z3="6.28621"
                           zFract="0.37329985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7492"
                           xFract="0.37029281"
                           y3="1.97855"
                           yFract="0.44725108"
                           z3="0.20346"
                           zFract="0.01208225"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37911"
                           xFract="0.05292668"
                           y3="1.12491"
                           yFract="0.25428564"
                           z3="2.23904"
                           zFract="0.13296299"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.65672"
                           xFract="0.99286157"
                           y3="4.18287"
                           yFract="0.94553769"
                           z3="12.52475"
                           zFract="0.74376886"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19139"
                           xFract="0.57146177"
                           y3="1.26047"
                           yFract="0.28492953"
                           z3="14.71744"
                           zFract="0.87397941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51227"
                           xFract="0.92918841"
                           y3="3.86971"
                           yFract="0.87474789"
                           z3="8.40755"
                           zFract="0.49927335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09225"
                           xFract="0.08613854"
                           y3="0.9219"
                           yFract="0.20839533"
                           z3="10.55461"
                           zFract="0.62677421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31581"
                           xFract="0.8401652"
                           y3="1.6903"
                           yFract="0.38209278"
                           z3="4.11905"
                           zFract="0.24460537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6226"
                           xFract="0.16386692"
                           y3="2.5282"
                           yFract="0.57149907"
                           z3="6.19707"
                           zFract="0.36800636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69941"
                           xFract="0.32984784"
                           y3="4.12977"
                           yFract="0.9335337"
                           z3="0.06936"
                           zFract="0.00411887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74952"
                           xFract="0.03041836"
                           y3="3.29938"
                           yFract="0.74582394"
                           z3="2.15756"
                           zFract="0.12812439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.1661"
                           xFract="0.01192528"
                           y3="2.12525"
                           yFract="0.48041217"
                           z3="12.69689"
                           zFract="0.75399121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82086"
                           xFract="0.54196082"
                           y3="3.37328"
                           yFract="0.76252959"
                           z3="14.93754"
                           zFract="0.88704981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83783"
                           xFract="0.92957407"
                           y3="1.57719"
                           yFract="0.3565244"
                           z3="8.45828"
                           zFract="0.5022859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.53144"
                           xFract="0.06444059"
                           y3="3.22267"
                           yFract="0.7284837"
                           z3="10.4458"
                           zFract="0.62031264"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33903"
                           xFract="0.37636842"
                           y3="3.91717"
                           yFract="0.88547558"
                           z3="4.08053"
                           zFract="0.2423179"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.17835"
                           xFract="0.67154675"
                           y3="0.43652"
                           yFract="0.09867598"
                           z3="6.31917"
                           zFract="0.37525714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33406"
                           xFract="0.87015527"
                           y3="1.92403"
                           yFract="0.43492741"
                           z3="0.12434"
                           zFract="0.0073838"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19308"
                           xFract="0.54929044"
                           y3="1.06138"
                           yFract="0.23992526"
                           z3="2.07702"
                           zFract="0.12334161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1254"
                           xFract="0.50077567"
                           y3="4.21346"
                           yFract="0.95245199"
                           z3="12.5196"
                           zFract="0.74346304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44645"
                           xFract="0.04972061"
                           y3="1.21318"
                           yFract="0.27423905"
                           z3="14.89738"
                           zFract="0.88466495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18534"
                           xFract="0.40028434"
                           y3="3.86257"
                           yFract="0.87313329"
                           z3="8.25726"
                           zFract="0.49034854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.29167"
                           xFract="0.55788855"
                           y3="0.96669"
                           yFract="0.21852063"
                           z3="10.48359"
                           zFract="0.62255676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92627"
                           xFract="0.37238192"
                           y3="1.69034"
                           yFract="0.38210129"
                           z3="4.14488"
                           zFract="0.24613926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.83669"
                           xFract="0.6584304"
                           y3="2.64429"
                           yFract="0.59774174"
                           z3="6.3091"
                           zFract="0.37465915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96194"
                           xFract="0.86393704"
                           y3="4.24559"
                           yFract="0.95971538"
                           z3="0.08152"
                           zFract="0.00484098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99707"
                           xFract="0.57906968"
                           y3="3.3964"
                           yFract="0.7677559"
                           z3="2.22545"
                           zFract="0.13215596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.49943"
                           xFract="0.51555308"
                           y3="1.96432"
                           yFract="0.44403455"
                           z3="12.53269"
                           zFract="0.74424037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67054"
                           xFract="0.0542019"
                           y3="3.37301"
                           yFract="0.76246801"
                           z3="14.76805"
                           zFract="0.87698483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25835"
                           xFract="0.4338798"
                           y3="1.65927"
                           yFract="0.375078"
                           z3="8.29455"
                           zFract="0.49256297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.11117"
                           xFract="0.59146475"
                           y3="3.30844"
                           yFract="0.74787258"
                           z3="10.40372"
                           zFract="0.61781377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s8;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.362">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17012"
                           xFract="0.88527252"
                           y3="4.07378"
                           yFract="0.9208778"
                           z3="4.22553"
                           zFract="0.25092857"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.55782"
                           xFract="0.15363847"
                           y3="0.39316"
                           yFract="0.08887388"
                           z3="6.29056"
                           zFract="0.37355817"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74462"
                           xFract="0.37073329"
                           y3="1.99038"
                           yFract="0.44992525"
                           z3="0.1955"
                           zFract="0.01160956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38191"
                           xFract="0.05167439"
                           y3="1.11868"
                           yFract="0.25287735"
                           z3="2.24368"
                           zFract="0.13323853"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.64781"
                           xFract="0.98994072"
                           y3="4.17246"
                           yFract="0.9431845"
                           z3="12.52187"
                           zFract="0.74359784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19391"
                           xFract="0.57312717"
                           y3="1.27084"
                           yFract="0.28727366"
                           z3="14.72184"
                           zFract="0.8742407"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51099"
                           xFract="0.9280325"
                           y3="3.8617"
                           yFract="0.87293723"
                           z3="8.4031"
                           zFract="0.49900909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09556"
                           xFract="0.08415461"
                           y3="0.91008"
                           yFract="0.20572342"
                           z3="10.54768"
                           zFract="0.62636268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31685"
                           xFract="0.84027498"
                           y3="1.68947"
                           yFract="0.38190516"
                           z3="4.11891"
                           zFract="0.24459706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6256"
                           xFract="0.16268511"
                           y3="2.52294"
                           yFract="0.57031005"
                           z3="6.19664"
                           zFract="0.36798083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70522"
                           xFract="0.33009049"
                           y3="4.14198"
                           yFract="0.93629377"
                           z3="0.06994"
                           zFract="0.00415331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74227"
                           xFract="0.0319552"
                           y3="3.30042"
                           yFract="0.74605903"
                           z3="2.16126"
                           zFract="0.12834411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.17869"
                           xFract="0.010219"
                           y3="2.13196"
                           yFract="0.48192896"
                           z3="12.69245"
                           zFract="0.75372755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82803"
                           xFract="0.54381317"
                           y3="3.37725"
                           yFract="0.76342701"
                           z3="14.94837"
                           zFract="0.88769294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82715"
                           xFract="0.9283276"
                           y3="1.58466"
                           yFract="0.35821299"
                           z3="8.45757"
                           zFract="0.50224374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52952"
                           xFract="0.06431801"
                           y3="3.21826"
                           yFract="0.72748682"
                           z3="10.45189"
                           zFract="0.62067429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3324"
                           xFract="0.37677796"
                           y3="3.90931"
                           yFract="0.88369883"
                           z3="4.08943"
                           zFract="0.24284642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.18697"
                           xFract="0.67258435"
                           y3="0.43077"
                           yFract="0.09737619"
                           z3="6.32037"
                           zFract="0.3753284"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.32573"
                           xFract="0.86896986"
                           y3="1.92797"
                           yFract="0.43581805"
                           z3="0.11839"
                           zFract="0.00703046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20153"
                           xFract="0.55090623"
                           y3="1.06104"
                           yFract="0.23984841"
                           z3="2.08684"
                           zFract="0.12392476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1239"
                           xFract="0.49935743"
                           y3="4.20351"
                           yFract="0.9502028"
                           z3="12.5080"
                           zFract="0.74277418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4355"
                           xFract="0.05263054"
                           y3="1.21996"
                           yFract="0.27577167"
                           z3="14.8978"
                           zFract="0.8846899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18559"
                           xFract="0.4012854"
                           y3="3.87186"
                           yFract="0.8752333"
                           z3="8.24244"
                           zFract="0.48946847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.2960"
                           xFract="0.55831349"
                           y3="0.96295"
                           yFract="0.2176752"
                           z3="10.47253"
                           zFract="0.62189998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93598"
                           xFract="0.37350518"
                           y3="1.68346"
                           yFract="0.38054607"
                           z3="4.13235"
                           zFract="0.24539518"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85095"
                           xFract="0.66189338"
                           y3="2.65023"
                           yFract="0.59908448"
                           z3="6.31554"
                           zFract="0.37504158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96297"
                           xFract="0.86534805"
                           y3="4.25629"
                           yFract="0.96213411"
                           z3="0.08864"
                           zFract="0.00526379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99185"
                           xFract="0.57737868"
                           y3="3.39048"
                           yFract="0.76641768"
                           z3="2.22975"
                           zFract="0.13241132"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.48152"
                           xFract="0.51277482"
                           y3="1.97076"
                           yFract="0.44549031"
                           z3="12.53345"
                           zFract="0.7442855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66101"
                           xFract="0.05664736"
                           y3="3.37814"
                           yFract="0.76362764"
                           z3="14.77203"
                           zFract="0.87722118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2630"
                           xFract="0.43389155"
                           y3="1.65132"
                           yFract="0.3732809"
                           z3="8.28878"
                           zFract="0.49222032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10454"
                           xFract="0.58947851"
                           y3="3.30235"
                           yFract="0.74649594"
                           z3="10.41089"
                           zFract="0.61823955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
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                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.363">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16311"
                           xFract="0.88307286"
                           y3="4.06646"
                           yFract="0.91922311"
                           z3="4.23101"
                           zFract="0.251254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.56084"
                           xFract="0.15488748"
                           y3="0.39898"
                           yFract="0.09018949"
                           z3="6.29471"
                           zFract="0.37380461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7403"
                           xFract="0.37122581"
                           y3="2.00222"
                           yFract="0.45260168"
                           z3="0.18711"
                           zFract="0.01111133"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38456"
                           xFract="0.05050911"
                           y3="1.11296"
                           yFract="0.25158435"
                           z3="2.2472"
                           zFract="0.13344756"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.63865"
                           xFract="0.98703535"
                           y3="4.16262"
                           yFract="0.94096017"
                           z3="12.52059"
                           zFract="0.74352183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19608"
                           xFract="0.57461667"
                           y3="1.28026"
                           yFract="0.28940305"
                           z3="14.72669"
                           zFract="0.87452871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5089"
                           xFract="0.9266988"
                           y3="3.85352"
                           yFract="0.87108814"
                           z3="8.39856"
                           zFract="0.49873949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.09976"
                           xFract="0.08222701"
                           y3="0.9003"
                           yFract="0.20351265"
                           z3="10.54007"
                           zFract="0.62591077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31863"
                           xFract="0.84065283"
                           y3="1.68973"
                           yFract="0.38196393"
                           z3="4.11987"
                           zFract="0.24465407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62889"
                           xFract="0.16153356"
                           y3="2.51845"
                           yFract="0.56929508"
                           z3="6.19612"
                           zFract="0.36794995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70992"
                           xFract="0.33057868"
                           y3="4.15444"
                           yFract="0.93911035"
                           z3="0.07012"
                           zFract="0.004164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73426"
                           xFract="0.03365212"
                           y3="3.30156"
                           yFract="0.74631673"
                           z3="2.16481"
                           zFract="0.12855492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.19058"
                           xFract="0.0084983"
                           y3="2.13733"
                           yFract="0.48314284"
                           z3="12.68772"
                           zFract="0.75344666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.83538"
                           xFract="0.545729"
                           y3="3.38147"
                           yFract="0.76438094"
                           z3="14.95814"
                           zFract="0.88827312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81614"
                           xFract="0.92705043"
                           y3="1.59243"
                           yFract="0.35996939"
                           z3="8.45684"
                           zFract="0.50220039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52642"
                           xFract="0.06429873"
                           y3="3.21272"
                           yFract="0.72623451"
                           z3="10.45812"
                           zFract="0.62104425"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32667"
                           xFract="0.3769955"
                           y3="3.90131"
                           yFract="0.88189043"
                           z3="4.09961"
                           zFract="0.24345095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.1953"
                           xFract="0.67357987"
                           y3="0.42515"
                           yFract="0.09610579"
                           z3="6.3205"
                           zFract="0.37533612"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31691"
                           xFract="0.86771453"
                           y3="1.93214"
                           yFract="0.43676067"
                           z3="0.11176"
                           zFract="0.00663675"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20928"
                           xFract="0.55237819"
                           y3="1.06064"
                           yFract="0.23975799"
                           z3="2.0965"
                           zFract="0.12449841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.12262"
                           xFract="0.49798225"
                           y3="4.19356"
                           yFract="0.9479536"
                           z3="12.49757"
                           zFract="0.74215481"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42398"
                           xFract="0.05558086"
                           y3="1.22611"
                           yFract="0.27716188"
                           z3="14.89763"
                           zFract="0.8846798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18536"
                           xFract="0.40230018"
                           y3="3.88044"
                           yFract="0.8771728"
                           z3="8.22891"
                           zFract="0.48866501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.30128"
                           xFract="0.55898658"
                           y3="0.95976"
                           yFract="0.2169541"
                           z3="10.46068"
                           zFract="0.62119628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9453"
                           xFract="0.37465043"
                           y3="1.67745"
                           yFract="0.37918751"
                           z3="4.12086"
                           zFract="0.24471286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.8659"
                           xFract="0.66550047"
                           y3="2.65625"
                           yFract="0.6004453"
                           z3="6.32071"
                           zFract="0.37534859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9641"
                           xFract="0.8666803"
                           y3="4.26612"
                           yFract="0.96435618"
                           z3="0.09588"
                           zFract="0.00569373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98577"
                           xFract="0.57541986"
                           y3="3.38368"
                           yFract="0.76488054"
                           z3="2.23294"
                           zFract="0.13260075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.46246"
                           xFract="0.50980646"
                           y3="1.97751"
                           yFract="0.44701614"
                           z3="12.53444"
                           zFract="0.74434429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.65193"
                           xFract="0.05908723"
                           y3="3.3840"
                           yFract="0.7649523"
                           z3="14.77604"
                           zFract="0.87745931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26698"
                           xFract="0.43378232"
                           y3="1.64346"
                           yFract="0.37150415"
                           z3="8.28446"
                           zFract="0.49196378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.09737"
                           xFract="0.58728822"
                           y3="3.29539"
                           yFract="0.74492263"
                           z3="10.41782"
                           zFract="0.61865108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13s14;s6s13s14;s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.364">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15621"
                           xFract="0.88079076"
                           y3="4.05822"
                           yFract="0.91736046"
                           z3="4.23696"
                           zFract="0.25160733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.56512"
                           xFract="0.15636282"
                           y3="0.40462"
                           yFract="0.09146441"
                           z3="6.29858"
                           zFract="0.37403443"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73622"
                           xFract="0.37176191"
                           y3="2.01403"
                           yFract="0.45527132"
                           z3="0.17842"
                           zFract="0.01059528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38701"
                           xFract="0.0494395"
                           y3="1.10774"
                           yFract="0.25040437"
                           z3="2.24956"
                           zFract="0.13358771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.62923"
                           xFract="0.98415593"
                           y3="4.15346"
                           yFract="0.93888955"
                           z3="12.52088"
                           zFract="0.74353905"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19795"
                           xFract="0.57594121"
                           y3="1.28874"
                           yFract="0.29131996"
                           z3="14.7319"
                           zFract="0.8748381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5060"
                           xFract="0.92519411"
                           y3="3.84523"
                           yFract="0.86921418"
                           z3="8.39408"
                           zFract="0.49847345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.10477"
                           xFract="0.08036576"
                           y3="0.89251"
                           yFract="0.20175172"
                           z3="10.53181"
                           zFract="0.62542026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3212"
                           xFract="0.84130627"
                           y3="1.69106"
                           yFract="0.38226458"
                           z3="4.12199"
                           zFract="0.24477996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63238"
                           xFract="0.16043215"
                           y3="2.51475"
                           yFract="0.5684587"
                           z3="6.19552"
                           zFract="0.36791432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71351"
                           xFract="0.33131131"
                           y3="4.16714"
                           yFract="0.94198118"
                           z3="0.06993"
                           zFract="0.00415272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72557"
                           xFract="0.03549347"
                           y3="3.3028"
                           yFract="0.74659703"
                           z3="2.16821"
                           zFract="0.12875683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.2018"
                           xFract="0.00674149"
                           y3="2.14122"
                           yFract="0.48402218"
                           z3="12.68276"
                           zFract="0.75315212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.84292"
                           xFract="0.54772159"
                           y3="3.38604"
                           yFract="0.76541399"
                           z3="14.9668"
                           zFract="0.88878739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80494"
                           xFract="0.92576433"
                           y3="1.60045"
                           yFract="0.36178231"
                           z3="8.45607"
                           zFract="0.50215466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52218"
                           xFract="0.06438167"
                           y3="3.20611"
                           yFract="0.72474032"
                           z3="10.46439"
                           zFract="0.62141659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32189"
                           xFract="0.37701462"
                           y3="3.8932"
                           yFract="0.88005717"
                           z3="4.11105"
                           zFract="0.2441303"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20333"
                           xFract="0.674537"
                           y3="0.41971"
                           yFract="0.09487609"
                           z3="6.31949"
                           zFract="0.37527614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30765"
                           xFract="0.86640584"
                           y3="1.9366"
                           yFract="0.43776885"
                           z3="0.10455"
                           zFract="0.00620859"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21631"
                           xFract="0.55370243"
                           y3="1.06018"
                           yFract="0.23965401"
                           z3="2.10586"
                           zFract="0.12505424"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.12146"
                           xFract="0.49664864"
                           y3="4.18377"
                           yFract="0.94574057"
                           z3="12.48838"
                           zFract="0.74160907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.41194"
                           xFract="0.05856063"
                           y3="1.23162"
                           yFract="0.27840741"
                           z3="14.89684"
                           zFract="0.88463289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18468"
                           xFract="0.40330812"
                           y3="3.88818"
                           yFract="0.87892243"
                           z3="8.21682"
                           zFract="0.48794705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.30739"
                           xFract="0.55988545"
                           y3="0.95713"
                           yFract="0.21635959"
                           z3="10.4482"
                           zFract="0.62045517"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95416"
                           xFract="0.37579943"
                           y3="1.67227"
                           yFract="0.37801658"
                           z3="4.11056"
                           zFract="0.2441012"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.88143"
                           xFract="0.66921772"
                           y3="2.66224"
                           yFract="0.60179934"
                           z3="6.32455"
                           zFract="0.37557663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96529"
                           xFract="0.86792823"
                           y3="4.2751"
                           yFract="0.96638611"
                           z3="0.10323"
                           zFract="0.0061302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97894"
                           xFract="0.57321701"
                           y3="3.37602"
                           yFract="0.763149"
                           z3="2.23498"
                           zFract="0.13272189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.44233"
                           xFract="0.50663994"
                           y3="1.98436"
                           yFract="0.44856458"
                           z3="12.53564"
                           zFract="0.74441555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.64329"
                           xFract="0.06152347"
                           y3="3.39059"
                           yFract="0.76644197"
                           z3="14.78005"
                           zFract="0.87769744"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27018"
                           xFract="0.43353848"
                           y3="1.63576"
                           yFract="0.36976357"
                           z3="8.28159"
                           zFract="0.49179335"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.08972"
                           xFract="0.58490563"
                           y3="3.28756"
                           yFract="0.74315266"
                           z3="10.42438"
                           zFract="0.61904064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13;s6s13s14;s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s23s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.365">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14951"
                           xFract="0.87845173"
                           y3="4.04913"
                           yFract="0.91530567"
                           z3="4.24334"
                           zFract="0.2519862"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.57071"
                           xFract="0.15807539"
                           y3="0.41009"
                           yFract="0.09270091"
                           z3="6.30206"
                           zFract="0.37424108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73235"
                           xFract="0.37233348"
                           y3="2.02579"
                           yFract="0.45792967"
                           z3="0.16955"
                           zFract="0.01006855"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38923"
                           xFract="0.04847029"
                           y3="1.10301"
                           yFract="0.24933515"
                           z3="2.25074"
                           zFract="0.13365778"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.61955"
                           xFract="0.98131717"
                           y3="4.14511"
                           yFract="0.93700204"
                           z3="12.52271"
                           zFract="0.74364772"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19956"
                           xFract="0.57710747"
                           y3="1.29627"
                           yFract="0.29302211"
                           z3="14.73738"
                           zFract="0.87516353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5023"
                           xFract="0.92353167"
                           y3="3.83693"
                           yFract="0.86733797"
                           z3="8.38978"
                           zFract="0.4982181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11053"
                           xFract="0.07857696"
                           y3="0.88666"
                           yFract="0.20042933"
                           z3="10.52295"
                           zFract="0.62489411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32461"
                           xFract="0.8422417"
                           y3="1.69343"
                           yFract="0.38280032"
                           z3="4.12528"
                           zFract="0.24497533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63595"
                           xFract="0.15940663"
                           y3="2.51186"
                           yFract="0.56780541"
                           z3="6.19486"
                           zFract="0.36787513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71598"
                           xFract="0.33228805"
                           y3="4.18006"
                           yFract="0.94490174"
                           z3="0.06942"
                           zFract="0.00412243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71628"
                           xFract="0.03746358"
                           y3="3.30414"
                           yFract="0.74689994"
                           z3="2.17146"
                           zFract="0.12894983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.21239"
                           xFract="0.00492717"
                           y3="2.14351"
                           yFract="0.48453983"
                           z3="12.67767"
                           zFract="0.75284985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85064"
                           xFract="0.54979802"
                           y3="3.39104"
                           yFract="0.76654424"
                           z3="14.97431"
                           zFract="0.88923336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.79366"
                           xFract="0.9244863"
                           y3="1.60868"
                           yFract="0.3636427"
                           z3="8.45524"
                           zFract="0.50210537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.51687"
                           xFract="0.06456219"
                           y3="3.19851"
                           yFract="0.72302234"
                           z3="10.47058"
                           zFract="0.62178418"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3181"
                           xFract="0.37683315"
                           y3="3.88503"
                           yFract="0.87821034"
                           z3="4.1237"
                           zFract="0.24488151"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21109"
                           xFract="0.67546615"
                           y3="0.41449"
                           yFract="0.09369611"
                           z3="6.31727"
                           zFract="0.37514431"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29799"
                           xFract="0.86505615"
                           y3="1.94139"
                           yFract="0.43885163"
                           z3="0.09683"
                           zFract="0.00575015"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22259"
                           xFract="0.55486967"
                           y3="1.05963"
                           yFract="0.23952968"
                           z3="2.11477"
                           zFract="0.12558335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.12028"
                           xFract="0.49534503"
                           y3="4.17428"
                           yFract="0.94359536"
                           z3="12.48045"
                           zFract="0.74113816"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.39946"
                           xFract="0.06155534"
                           y3="1.2365"
                           yFract="0.27951054"
                           z3="14.8954"
                           zFract="0.88454737"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18358"
                           xFract="0.40428977"
                           y3="3.89496"
                           yFract="0.88045505"
                           z3="8.20626"
                           zFract="0.48731996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.31424"
                           xFract="0.56099361"
                           y3="0.95507"
                           yFract="0.21589393"
                           z3="10.43521"
                           zFract="0.61968377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96249"
                           xFract="0.37693171"
                           y3="1.66786"
                           yFract="0.3770197"
                           z3="4.10157"
                           zFract="0.24356734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.89744"
                           xFract="0.67301085"
                           y3="2.66807"
                           yFract="0.60311722"
                           z3="6.32703"
                           zFract="0.3757239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96653"
                           xFract="0.86908987"
                           y3="4.28323"
                           yFract="0.96822389"
                           z3="0.11068"
                           zFract="0.00657261"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97146"
                           xFract="0.57079424"
                           y3="3.36754"
                           yFract="0.7612321"
                           z3="2.23586"
                           zFract="0.13277415"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.42123"
                           xFract="0.50327222"
                           y3="1.99111"
                           yFract="0.45009041"
                           z3="12.53706"
                           zFract="0.74449988"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.63509"
                           xFract="0.06395382"
                           y3="3.39789"
                           yFract="0.76809213"
                           z3="14.78399"
                           zFract="0.87793141"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2725"
                           xFract="0.43315061"
                           y3="1.62831"
                           yFract="0.3680795"
                           z3="8.28019"
                           zFract="0.49171021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0817"
                           xFract="0.58235002"
                           y3="3.27884"
                           yFract="0.7411815"
                           z3="10.43043"
                           zFract="0.61939991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13;s6s13s14;s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.366">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1431"
                           xFract="0.87608472"
                           y3="4.03929"
                           yFract="0.91308134"
                           z3="4.25007"
                           zFract="0.25238585"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.5776"
                           xFract="0.16002098"
                           y3="0.41537"
                           yFract="0.09389445"
                           z3="6.30507"
                           zFract="0.37441983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72868"
                           xFract="0.37293289"
                           y3="2.03745"
                           yFract="0.46056541"
                           z3="0.16064"
                           zFract="0.00953943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39119"
                           xFract="0.04760398"
                           y3="1.09874"
                           yFract="0.24836992"
                           z3="2.25076"
                           zFract="0.13365897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.60962"
                           xFract="0.97853345"
                           y3="4.13768"
                           yFract="0.93532248"
                           z3="12.5260"
                           zFract="0.74384309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20097"
                           xFract="0.57812833"
                           y3="1.30286"
                           yFract="0.29451178"
                           z3="14.74304"
                           zFract="0.87549964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49781"
                           xFract="0.92172362"
                           y3="3.82871"
                           yFract="0.86547984"
                           z3="8.38578"
                           zFract="0.49798056"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.11696"
                           xFract="0.07686496"
                           y3="0.88265"
                           yFract="0.19952287"
                           z3="10.51356"
                           zFract="0.6243365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32888"
                           xFract="0.84345738"
                           y3="1.69679"
                           yFract="0.38355984"
                           z3="4.12976"
                           zFract="0.24524137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63951"
                           xFract="0.15847461"
                           y3="2.50978"
                           yFract="0.56733523"
                           z3="6.19418"
                           zFract="0.36783474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71734"
                           xFract="0.33350583"
                           y3="4.19319"
                           yFract="0.94786978"
                           z3="0.06861"
                           zFract="0.00407433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70648"
                           xFract="0.03954144"
                           y3="3.30555"
                           yFract="0.74721868"
                           z3="2.17454"
                           zFract="0.12913273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.22239"
                           xFract="0.00303621"
                           y3="2.1441"
                           yFract="0.48467319"
                           z3="12.67253"
                           zFract="0.75254462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85856"
                           xFract="0.55197012"
                           y3="3.39654"
                           yFract="0.76778752"
                           z3="14.9806"
                           zFract="0.88960688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78243"
                           xFract="0.92323614"
                           y3="1.61707"
                           yFract="0.36553925"
                           z3="8.45431"
                           zFract="0.50205014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.5106"
                           xFract="0.06483005"
                           y3="3.19002"
                           yFract="0.72110318"
                           z3="10.47663"
                           zFract="0.62214345"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31531"
                           xFract="0.37645479"
                           y3="3.87685"
                           yFract="0.87636126"
                           z3="4.13749"
                           zFract="0.24570041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21859"
                           xFract="0.67637491"
                           y3="0.40954"
                           yFract="0.09257716"
                           z3="6.3138"
                           zFract="0.37493825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28797"
                           xFract="0.86367779"
                           y3="1.94655"
                           yFract="0.44001804"
                           z3="0.08869"
                           zFract="0.00526676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22813"
                           xFract="0.555883"
                           y3="1.0590"
                           yFract="0.23938727"
                           z3="2.12309"
                           zFract="0.12607743"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.11899"
                           xFract="0.49407301"
                           y3="4.16526"
                           yFract="0.94155639"
                           z3="12.47383"
                           zFract="0.74074503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.38661"
                           xFract="0.06455014"
                           y3="1.24074"
                           yFract="0.28046899"
                           z3="14.89328"
                           zFract="0.88442148"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1821"
                           xFract="0.40522375"
                           y3="3.90066"
                           yFract="0.88174353"
                           z3="8.19731"
                           zFract="0.48678847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3217"
                           xFract="0.56228221"
                           y3="0.95355"
                           yFract="0.21555034"
                           z3="10.42188"
                           zFract="0.61889218"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97022"
                           xFract="0.37802678"
                           y3="1.66416"
                           yFract="0.37618332"
                           z3="4.09398"
                           zFract="0.24311662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.91383"
                           xFract="0.67684785"
                           y3="2.67363"
                           yFract="0.60437406"
                           z3="6.32818"
                           zFract="0.37579219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96776"
                           xFract="0.870158"
                           y3="4.29055"
                           yFract="0.96987858"
                           z3="0.11821"
                           zFract="0.00701977"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96343"
                           xFract="0.56817676"
                           y3="3.35829"
                           yFract="0.75914113"
                           z3="2.23558"
                           zFract="0.13275752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.39927"
                           xFract="0.49970111"
                           y3="1.99755"
                           yFract="0.45154617"
                           z3="12.53871"
                           zFract="0.74459786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.62731"
                           xFract="0.06637769"
                           y3="3.40586"
                           yFract="0.76989375"
                           z3="14.78782"
                           zFract="0.87815885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27383"
                           xFract="0.4326085"
                           y3="1.62121"
                           yFract="0.36647454"
                           z3="8.28021"
                           zFract="0.4917114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07339"
                           xFract="0.57963591"
                           y3="3.26922"
                           yFract="0.7390069"
                           z3="10.43586"
                           zFract="0.61972237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13;s6s13s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.367">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13705"
                           xFract="0.87371584"
                           y3="4.02881"
                           yFract="0.91071233"
                           z3="4.25708"
                           zFract="0.25280214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.5858"
                           xFract="0.16220155"
                           y3="0.42046"
                           yFract="0.09504505"
                           z3="6.30756"
                           zFract="0.37456769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72516"
                           xFract="0.37354472"
                           y3="2.04896"
                           yFract="0.46316724"
                           z3="0.15178"
                           zFract="0.00901329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39289"
                           xFract="0.04683829"
                           y3="1.09491"
                           yFract="0.24750414"
                           z3="2.24964"
                           zFract="0.13359246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.59946"
                           xFract="0.97581886"
                           y3="4.13126"
                           yFract="0.93387124"
                           z3="12.53068"
                           zFract="0.74412101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20223"
                           xFract="0.57901359"
                           y3="1.30851"
                           yFract="0.29578896"
                           z3="14.74877"
                           zFract="0.87583991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49256"
                           xFract="0.919786"
                           y3="3.82066"
                           yFract="0.86366014"
                           z3="8.3822"
                           zFract="0.49776797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.12395"
                           xFract="0.07523548"
                           y3="0.88034"
                           yFract="0.19900069"
                           z3="10.5037"
                           zFract="0.62375097"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33405"
                           xFract="0.84495436"
                           y3="1.70108"
                           yFract="0.3845296"
                           z3="4.13539"
                           zFract="0.24557571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64294"
                           xFract="0.15765846"
                           y3="2.5085"
                           yFract="0.56704588"
                           z3="6.19353"
                           zFract="0.36779615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7176"
                           xFract="0.33496156"
                           y3="4.20652"
                           yFract="0.95088302"
                           z3="0.06756"
                           zFract="0.00401198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.69627"
                           xFract="0.04170973"
                           y3="3.30705"
                           yFract="0.74755775"
                           z3="2.17747"
                           zFract="0.12930672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="-1.23186"
                           xFract="0.00104781"
                           y3="2.14291"
                           yFract="0.48440419"
                           z3="12.66742"
                           zFract="0.75224117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.86668"
                           xFract="0.55424579"
                           y3="3.40261"
                           yFract="0.76915964"
                           z3="14.98564"
                           zFract="0.88990618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.77136"
                           xFract="0.92202974"
                           y3="1.62557"
                           yFract="0.36746067"
                           z3="8.45321"
                           zFract="0.50198482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50346"
                           xFract="0.06518346"
                           y3="3.18078"
                           yFract="0.71901448"
                           z3="10.48246"
                           zFract="0.62248966"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31352"
                           xFract="0.37588405"
                           y3="3.8687"
                           yFract="0.87451895"
                           z3="4.15234"
                           zFract="0.24658226"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22587"
                           xFract="0.67727451"
                           y3="0.40489"
                           yFract="0.09152603"
                           z3="6.30908"
                           zFract="0.37465796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27765"
                           xFract="0.86228705"
                           y3="1.95212"
                           yFract="0.44127714"
                           z3="0.0802"
                           zFract="0.00476259"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23295"
                           xFract="0.55674634"
                           y3="1.05829"
                           yFract="0.23922678"
                           z3="2.13074"
                           zFract="0.12653171"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.11746"
                           xFract="0.49282521"
                           y3="4.15687"
                           yFract="0.93965983"
                           z3="12.46853"
                           zFract="0.7404303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.37346"
                           xFract="0.06753473"
                           y3="1.24437"
                           yFract="0.28128956"
                           z3="14.89048"
                           zFract="0.88425521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18026"
                           xFract="0.40609596"
                           y3="3.90519"
                           yFract="0.88276754"
                           z3="8.19006"
                           zFract="0.48635794"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.32966"
                           xFract="0.56372748"
                           y3="0.95255"
                           yFract="0.21532429"
                           z3="10.40836"
                           zFract="0.61808931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97726"
                           xFract="0.37905911"
                           y3="1.6611"
                           yFract="0.37549161"
                           z3="4.0879"
                           zFract="0.24275556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.93048"
                           xFract="0.68068942"
                           y3="2.67878"
                           yFract="0.60553822"
                           z3="6.3280"
                           zFract="0.3757815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96898"
                           xFract="0.87113376"
                           y3="4.29707"
                           yFract="0.97135243"
                           z3="0.12581"
                           zFract="0.00747109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95495"
                           xFract="0.56538982"
                           y3="3.34832"
                           yFract="0.75688741"
                           z3="2.2342"
                           zFract="0.13267557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.37654"
                           xFract="0.49592387"
                           y3="2.0035"
                           yFract="0.45289116"
                           z3="12.54061"
                           zFract="0.74471069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.61994"
                           xFract="0.06879362"
                           y3="3.41447"
                           yFract="0.77184004"
                           z3="14.79148"
                           zFract="0.8783762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27407"
                           xFract="0.43190274"
                           y3="1.61455"
                           yFract="0.36496905"
                           z3="8.28161"
                           zFract="0.49179454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06488"
                           xFract="0.57678319"
                           y3="3.25872"
                           yFract="0.73663337"
                           z3="10.44054"
                           zFract="0.62000028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;;s6;s7;s8s13;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s13;s6s13s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s13s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.368">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13144"
                           xFract="0.87137319"
                           y3="4.0178"
                           yFract="0.90822352"
                           z3="4.26425"
                           zFract="0.25322792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.59529"
                           xFract="0.16461431"
                           y3="0.42537"
                           yFract="0.09615495"
                           z3="6.30946"
                           zFract="0.37468052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72176"
                           xFract="0.37416083"
                           y3="2.0603"
                           yFract="0.46573065"
                           z3="0.14306"
                           zFract="0.00849546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3943"
                           xFract="0.04617233"
                           y3="1.09146"
                           yFract="0.24672427"
                           z3="2.24744"
                           zFract="0.13346182"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.58911"
                           xFract="0.97319027"
                           y3="4.12593"
                           yFract="0.93266639"
                           z3="12.53663"
                           zFract="0.74447434"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20339"
                           xFract="0.57977754"
                           y3="1.31326"
                           yFract="0.2968627"
                           z3="14.75447"
                           zFract="0.8761784"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.48656"
                           xFract="0.91773208"
                           y3="3.81288"
                           yFract="0.86190147"
                           z3="8.37915"
                           zFract="0.49758685"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13142"
                           xFract="0.07368721"
                           y3="0.87958"
                           yFract="0.19882889"
                           z3="10.49347"
                           zFract="0.62314348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34012"
                           xFract="0.84672134"
                           y3="1.7062"
                           yFract="0.38568698"
                           z3="4.14212"
                           zFract="0.24597536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64614"
                           xFract="0.15697664"
                           y3="2.50801"
                           yFract="0.56693512"
                           z3="6.19299"
                           zFract="0.36776408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71678"
                           xFract="0.33664566"
                           y3="4.2200"
                           yFract="0.95393017"
                           z3="0.06629"
                           zFract="0.00393656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.68574"
                           xFract="0.04394746"
                           y3="3.30861"
                           yFract="0.74791039"
                           z3="2.18023"
                           zFract="0.12947062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.86732"
                           xFract="0.99894414"
                           y3="2.13987"
                           yFract="0.48371813"
                           z3="12.66244"
                           zFract="0.75194544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.87501"
                           xFract="0.55663604"
                           y3="3.40933"
                           yFract="0.7706787"
                           z3="14.98936"
                           zFract="0.89012709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76056"
                           xFract="0.92088523"
                           y3="1.63415"
                           yFract="0.36940018"
                           z3="8.45188"
                           zFract="0.50190584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49557"
                           xFract="0.06561701"
                           y3="3.17095"
                           yFract="0.71679241"
                           z3="10.48798"
                           zFract="0.62281746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31273"
                           xFract="0.37513112"
                           y3="3.86067"
                           yFract="0.87270377"
                           z3="4.16813"
                           zFract="0.24751994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23294"
                           xFract="0.67816917"
                           y3="0.40056"
                           yFract="0.09054724"
                           z3="6.30312"
                           zFract="0.37430403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2671"
                           xFract="0.86089988"
                           y3="1.95812"
                           yFract="0.44263344"
                           z3="0.07146"
                           zFract="0.00424358"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23707"
                           xFract="0.55746134"
                           y3="1.05748"
                           yFract="0.23904368"
                           z3="2.13764"
                           zFract="0.12694146"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.11557"
                           xFract="0.49159396"
                           y3="4.14925"
                           yFract="0.93793733"
                           z3="12.46457"
                           zFract="0.74019514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36011"
                           xFract="0.07048953"
                           y3="1.24739"
                           yFract="0.28197223"
                           z3="14.88696"
                           zFract="0.88404617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17809"
                           xFract="0.40689262"
                           y3="3.90848"
                           yFract="0.88351124"
                           z3="8.18453"
                           zFract="0.48602955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.33802"
                           xFract="0.56530417"
                           y3="0.95202"
                           yFract="0.21520449"
                           z3="10.39483"
                           zFract="0.61728585"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98356"
                           xFract="0.38000986"
                           y3="1.6586"
                           yFract="0.37492648"
                           z3="4.08339"
                           zFract="0.24248774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94729"
                           xFract="0.68450127"
                           y3="2.68339"
                           yFract="0.60658031"
                           z3="6.32657"
                           zFract="0.37569658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97016"
                           xFract="0.87201579"
                           y3="4.30283"
                           yFract="0.97265447"
                           z3="0.13344"
                           zFract="0.00792419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94611"
                           xFract="0.56246119"
                           y3="3.33772"
                           yFract="0.75449128"
                           z3="2.23176"
                           zFract="0.13253068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.35316"
                           xFract="0.4919414"
                           y3="2.00876"
                           yFract="0.45408018"
                           z3="12.54279"
                           zFract="0.74484015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.61296"
                           xFract="0.07119876"
                           y3="3.42366"
                           yFract="0.77391744"
                           z3="14.79491"
                           zFract="0.87857988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27315"
                           xFract="0.43102979"
                           y3="1.60842"
                           yFract="0.36358337"
                           z3="8.2843"
                           zFract="0.49195428"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0563"
                           xFract="0.57381956"
                           y3="3.24736"
                           yFract="0.73406545"
                           z3="10.44437"
                           zFract="0.62022773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.369">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12632"
                           xFract="0.86908013"
                           y3="4.00638"
                           yFract="0.90564203"
                           z3="4.27145"
                           zFract="0.25365548"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.60604"
                           xFract="0.16725113"
                           y3="0.43008"
                           yFract="0.09721965"
                           z3="6.31073"
                           zFract="0.37475594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71842"
                           xFract="0.37476155"
                           y3="2.0714"
                           yFract="0.4682398"
                           z3="0.13458"
                           zFract="0.00799189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39543"
                           xFract="0.04560299"
                           y3="1.08838"
                           yFract="0.24602804"
                           z3="2.24424"
                           zFract="0.13327179"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.57858"
                           xFract="0.97065642"
                           y3="4.12175"
                           yFract="0.9317215"
                           z3="12.54376"
                           zFract="0.74489775"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20452"
                           xFract="0.58043503"
                           y3="1.31712"
                           yFract="0.29773525"
                           z3="14.76004"
                           zFract="0.87650917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47986"
                           xFract="0.91558407"
                           y3="3.80548"
                           yFract="0.8602287"
                           z3="8.37671"
                           zFract="0.49744195"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.13926"
                           xFract="0.07222136"
                           y3="0.88019"
                           yFract="0.19896678"
                           z3="10.48295"
                           zFract="0.62251876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34708"
                           xFract="0.84874732"
                           y3="1.71207"
                           yFract="0.38701389"
                           z3="4.14987"
                           zFract="0.24643558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64898"
                           xFract="0.15645118"
                           y3="2.50828"
                           yFract="0.56699615"
                           z3="6.19263"
                           zFract="0.3677427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7149"
                           xFract="0.33855084"
                           y3="4.2336"
                           yFract="0.95700445"
                           z3="0.06485"
                           zFract="0.00385105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.67499"
                           xFract="0.04623503"
                           y3="3.31023"
                           yFract="0.7482766"
                           z3="2.18282"
                           zFract="0.12962443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.85872"
                           xFract="0.99670335"
                           y3="2.13494"
                           yFract="0.4826037"
                           z3="12.65768"
                           zFract="0.75166277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.88355"
                           xFract="0.55914539"
                           y3="3.41674"
                           yFract="0.77235373"
                           z3="14.99173"
                           zFract="0.89026783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75012"
                           xFract="0.91981346"
                           y3="1.64275"
                           yFract="0.3713442"
                           z3="8.45025"
                           zFract="0.50180905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48708"
                           xFract="0.06611942"
                           y3="3.16069"
                           yFract="0.71447314"
                           z3="10.49315"
                           zFract="0.62312447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31292"
                           xFract="0.3742078"
                           y3="3.85283"
                           yFract="0.87093154"
                           z3="4.1847"
                           zFract="0.24850393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23983"
                           xFract="0.67906702"
                           y3="0.39657"
                           yFract="0.0896453"
                           z3="6.29598"
                           zFract="0.37388003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25641"
                           xFract="0.85953956"
                           y3="1.9646"
                           yFract="0.44409824"
                           z3="0.06255"
                           zFract="0.00371446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24054"
                           xFract="0.55803892"
                           y3="1.05658"
                           yFract="0.23884024"
                           z3="2.14374"
                           zFract="0.1273037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.11319"
                           xFract="0.49036738"
                           y3="4.14252"
                           yFract="0.93641601"
                           z3="12.46195"
                           zFract="0.74003955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.34662"
                           xFract="0.07340844"
                           y3="1.24985"
                           yFract="0.28252832"
                           z3="14.88272"
                           zFract="0.88379439"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17563"
                           xFract="0.40760025"
                           y3="3.91048"
                           yFract="0.88396334"
                           z3="8.18075"
                           zFract="0.48580508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.34667"
                           xFract="0.56698397"
                           y3="0.9519"
                           yFract="0.21517736"
                           z3="10.38145"
                           zFract="0.61649129"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98906"
                           xFract="0.38086278"
                           y3="1.65662"
                           yFract="0.37447891"
                           z3="4.08052"
                           zFract="0.24231731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.96413"
                           xFract="0.68824101"
                           y3="2.68731"
                           yFract="0.60746643"
                           z3="6.32396"
                           zFract="0.37554159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97128"
                           xFract="0.87280243"
                           y3="4.30785"
                           yFract="0.97378924"
                           z3="0.14107"
                           zFract="0.00837729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.93701"
                           xFract="0.55942063"
                           y3="3.32658"
                           yFract="0.75197309"
                           z3="2.22835"
                           zFract="0.13232818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.32925"
                           xFract="0.48776024"
                           y3="2.01318"
                           yFract="0.45507931"
                           z3="12.54529"
                           zFract="0.74498861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.60635"
                           xFract="0.07358798"
                           y3="3.43335"
                           yFract="0.77610787"
                           z3="14.79806"
                           zFract="0.87876694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27098"
                           xFract="0.42998221"
                           y3="1.60291"
                           yFract="0.36233783"
                           z3="8.28821"
                           zFract="0.49218647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.04774"
                           xFract="0.57076717"
                           y3="3.23518"
                           yFract="0.73131216"
                           z3="10.44728"
                           zFract="0.62040053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.370">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12173"
                           xFract="0.86685917"
                           y3="3.99468"
                           yFract="0.90299725"
                           z3="4.27854"
                           zFract="0.25407652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.61802"
                           xFract="0.17010727"
                           y3="0.4346"
                           yFract="0.0982414"
                           z3="6.31136"
                           zFract="0.37479335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7151"
                           xFract="0.37533567"
                           y3="2.08223"
                           yFract="0.47068792"
                           z3="0.1264"
                           zFract="0.00750613"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39626"
                           xFract="0.04512969"
                           y3="1.08563"
                           yFract="0.2454064"
                           z3="2.24013"
                           zFract="0.13302772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.56794"
                           xFract="0.96823441"
                           y3="4.11875"
                           yFract="0.93104335"
                           z3="12.55194"
                           zFract="0.74538351"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20565"
                           xFract="0.58099645"
                           y3="1.32013"
                           yFract="0.29841566"
                           z3="14.76537"
                           zFract="0.87682568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47248"
                           xFract="0.91335606"
                           y3="3.79855"
                           yFract="0.85866217"
                           z3="8.37496"
                           zFract="0.49733803"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.14737"
                           xFract="0.07083716"
                           y3="0.88199"
                           yFract="0.19937367"
                           z3="10.47224"
                           zFract="0.62188276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35491"
                           xFract="0.85101482"
                           y3="1.71857"
                           yFract="0.38848322"
                           z3="4.15852"
                           zFract="0.24694926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65135"
                           xFract="0.15610024"
                           y3="2.50928"
                           yFract="0.5672222"
                           z3="6.19256"
                           zFract="0.36773854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7120"
                           xFract="0.34066474"
                           y3="4.24728"
                           yFract="0.96009681"
                           z3="0.06328"
                           zFract="0.00375782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.66411"
                           xFract="0.04855257"
                           y3="3.31189"
                           yFract="0.74865184"
                           z3="2.18524"
                           zFract="0.12976814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.85043"
                           xFract="0.99430737"
                           y3="2.1281"
                           yFract="0.48105752"
                           z3="12.65323"
                           zFract="0.75139851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.89232"
                           xFract="0.56178227"
                           y3="3.42488"
                           yFract="0.77419378"
                           z3="14.9927"
                           zFract="0.89032543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74014"
                           xFract="0.91882836"
                           y3="1.65132"
                           yFract="0.37328145"
                           z3="8.44823"
                           zFract="0.50168909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47812"
                           xFract="0.06668671"
                           y3="3.15019"
                           yFract="0.71209962"
                           z3="10.49791"
                           zFract="0.62340714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31404"
                           xFract="0.37313521"
                           y3="3.84528"
                           yFract="0.86922486"
                           z3="4.20188"
                           zFract="0.24952414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24655"
                           xFract="0.67996889"
                           y3="0.39291"
                           yFract="0.08881796"
                           z3="6.28776"
                           zFract="0.37339189"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24566"
                           xFract="0.85822287"
                           y3="1.97157"
                           yFract="0.4456738"
                           z3="0.05357"
                           zFract="0.0031812"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2434"
                           xFract="0.55848804"
                           y3="1.0556"
                           yFract="0.23861871"
                           z3="2.1490"
                           zFract="0.12761606"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1102"
                           xFract="0.48913893"
                           y3="4.13683"
                           yFract="0.93512979"
                           z3="12.46066"
                           zFract="0.73996295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.33309"
                           xFract="0.07627301"
                           y3="1.25176"
                           yFract="0.28296008"
                           z3="14.87776"
                           zFract="0.88349984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17289"
                           xFract="0.40821463"
                           y3="3.91117"
                           yFract="0.88411932"
                           z3="8.1787"
                           zFract="0.48568334"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.35549"
                           xFract="0.56873548"
                           y3="0.95212"
                           yFract="0.21522709"
                           z3="10.36838"
                           zFract="0.61571514"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99369"
                           xFract="0.38159398"
                           y3="1.65507"
                           yFract="0.37412853"
                           z3="4.0793"
                           zFract="0.24224486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98088"
                           xFract="0.6918727"
                           y3="2.69043"
                           yFract="0.60817171"
                           z3="6.32028"
                           zFract="0.37532306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97233"
                           xFract="0.87349738"
                           y3="4.31218"
                           yFract="0.97476804"
                           z3="0.14863"
                           zFract="0.00882623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92774"
                           xFract="0.55629819"
                           y3="3.31501"
                           yFract="0.74935769"
                           z3="2.22406"
                           zFract="0.13207342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.30494"
                           xFract="0.48338774"
                           y3="2.0166"
                           yFract="0.4558524"
                           z3="12.54813"
                           zFract="0.74515726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.60007"
                           xFract="0.07596006"
                           y3="3.44346"
                           yFract="0.77839323"
                           z3="14.80088"
                           zFract="0.87893441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26751"
                           xFract="0.42875926"
                           y3="1.5981"
                           yFract="0.36125053"
                           z3="8.29323"
                           zFract="0.49248458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.03933"
                           xFract="0.56765938"
                           y3="3.22225"
                           yFract="0.72838933"
                           z3="10.44917"
                           zFract="0.62051277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s14s22;s2s7s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.371">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11774"
                           xFract="0.86474098"
                           y3="3.98285"
                           yFract="0.90032308"
                           z3="4.28537"
                           zFract="0.25448211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.63117"
                           xFract="0.17316985"
                           y3="0.43892"
                           yFract="0.09921794"
                           z3="6.31132"
                           zFract="0.37479098"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71175"
                           xFract="0.37586776"
                           y3="2.09274"
                           yFract="0.4730637"
                           z3="0.11857"
                           zFract="0.00704115"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39679"
                           xFract="0.04474789"
                           y3="1.08317"
                           yFract="0.24485032"
                           z3="2.23524"
                           zFract="0.13273733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.55722"
                           xFract="0.9659301"
                           y3="4.11693"
                           yFract="0.93063194"
                           z3="12.56106"
                           zFract="0.74592509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20684"
                           xFract="0.58147807"
                           y3="1.32233"
                           yFract="0.29891297"
                           z3="14.77034"
                           zFract="0.87712082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.46448"
                           xFract="0.91107223"
                           y3="3.7922"
                           yFract="0.85722675"
                           z3="8.37396"
                           zFract="0.49727865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.15564"
                           xFract="0.06953352"
                           y3="0.88478"
                           yFract="0.20000434"
                           z3="10.46144"
                           zFract="0.62124141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.36355"
                           xFract="0.85349741"
                           y3="1.72557"
                           yFract="0.39006557"
                           z3="4.16794"
                           zFract="0.24750865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65313"
                           xFract="0.1559394"
                           y3="2.51094"
                           yFract="0.56759744"
                           z3="6.19287"
                           zFract="0.36775695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70811"
                           xFract="0.34297697"
                           y3="4.2610"
                           yFract="0.96319822"
                           z3="0.0616"
                           zFract="0.00365805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65322"
                           xFract="0.05087433"
                           y3="3.31357"
                           yFract="0.74903161"
                           z3="2.18748"
                           zFract="0.12990116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.84236"
                           xFract="0.99174084"
                           y3="2.11937"
                           yFract="0.4790841"
                           z3="12.64918"
                           zFract="0.75115801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.90129"
                           xFract="0.56454307"
                           y3="3.43377"
                           yFract="0.77620336"
                           z3="14.99222"
                           zFract="0.89029693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73071"
                           xFract="0.91794188"
                           y3="1.65981"
                           yFract="0.37520061"
                           z3="8.44574"
                           zFract="0.50154122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46884"
                           xFract="0.06730873"
                           y3="3.13962"
                           yFract="0.70971028"
                           z3="10.50221"
                           zFract="0.62366249"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31606"
                           xFract="0.37192937"
                           y3="3.83811"
                           yFract="0.86760409"
                           z3="4.21949"
                           zFract="0.25056989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25313"
                           xFract="0.68088291"
                           y3="0.3896"
                           yFract="0.08806974"
                           z3="6.2786"
                           zFract="0.37284794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23496"
                           xFract="0.85697362"
                           y3="1.97905"
                           yFract="0.44736465"
                           z3="0.04461"
                           zFract="0.00264912"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24572"
                           xFract="0.55882467"
                           y3="1.05456"
                           yFract="0.23838362"
                           z3="2.15343"
                           zFract="0.12787913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.1065"
                           xFract="0.48789921"
                           y3="4.13227"
                           yFract="0.934099"
                           z3="12.46068"
                           zFract="0.73996413"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.3196"
                           xFract="0.07907325"
                           y3="1.25317"
                           yFract="0.28327881"
                           z3="14.87209"
                           zFract="0.88316313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16991"
                           xFract="0.40872794"
                           y3="3.91055"
                           yFract="0.88397917"
                           z3="8.17836"
                           zFract="0.48566315"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.36439"
                           xFract="0.57053204"
                           y3="0.9526"
                           yFract="0.2153356"
                           z3="10.35579"
                           zFract="0.6149675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99744"
                           xFract="0.3821936"
                           y3="1.65388"
                           yFract="0.37385953"
                           z3="4.07977"
                           zFract="0.24227277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.99743"
                           xFract="0.69535901"
                           y3="2.69261"
                           yFract="0.6086645"
                           z3="6.31565"
                           zFract="0.37504811"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97329"
                           xFract="0.87410012"
                           y3="4.31585"
                           yFract="0.97559764"
                           z3="0.15606"
                           zFract="0.00926746"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91838"
                           xFract="0.55312083"
                           y3="3.30311"
                           yFract="0.74666769"
                           z3="2.2190"
                           zFract="0.13177294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.28037"
                           xFract="0.47883776"
                           y3="2.0189"
                           yFract="0.45637231"
                           z3="12.55137"
                           zFract="0.74534966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.59411"
                           xFract="0.0783068"
                           y3="3.4539"
                           yFract="0.78075319"
                           z3="14.80331"
                           zFract="0.87907871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26267"
                           xFract="0.427354"
                           y3="1.59405"
                           yFract="0.36033503"
                           z3="8.29925"
                           zFract="0.49284207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.03119"
                           xFract="0.56452758"
                           y3="3.20864"
                           yFract="0.72531279"
                           z3="10.45002"
                           zFract="0.62056324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21s24;s14s22;s2s7s8s15s24s26;s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.372">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11436"
                           xFract="0.86274108"
                           y3="3.97101"
                           yFract="0.89764665"
                           z3="4.29177"
                           zFract="0.25486216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.64541"
                           xFract="0.17642207"
                           y3="0.44303"
                           yFract="0.100147"
                           z3="6.31062"
                           zFract="0.37474941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70832"
                           xFract="0.3763401"
                           y3="2.10286"
                           yFract="0.47535133"
                           z3="0.11112"
                           zFract="0.00659874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39705"
                           xFract="0.0444506"
                           y3="1.08099"
                           yFract="0.24435753"
                           z3="2.22969"
                           zFract="0.13240775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.54648"
                           xFract="0.96375299"
                           y3="4.11627"
                           yFract="0.93048274"
                           z3="12.57098"
                           zFract="0.74651418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20814"
                           xFract="0.58189419"
                           y3="1.32376"
                           yFract="0.29923622"
                           z3="14.77485"
                           zFract="0.87738864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45589"
                           xFract="0.90875089"
                           y3="3.78654"
                           yFract="0.85594731"
                           z3="8.37374"
                           zFract="0.49726558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.16397"
                           xFract="0.06830517"
                           y3="0.88834"
                           yFract="0.20080908"
                           z3="10.45065"
                           zFract="0.62060066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37294"
                           xFract="0.85616863"
                           y3="1.73294"
                           yFract="0.39173156"
                           z3="4.17794"
                           zFract="0.24810249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65417"
                           xFract="0.1559935"
                           y3="2.51322"
                           yFract="0.56811284"
                           z3="6.19371"
                           zFract="0.36780683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70328"
                           xFract="0.3454687"
                           y3="4.27468"
                           yFract="0.96629058"
                           z3="0.05985"
                           zFract="0.00355413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64243"
                           xFract="0.05317652"
                           y3="3.31525"
                           yFract="0.74941137"
                           z3="2.18953"
                           zFract="0.13002289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.83441"
                           xFract="0.9889887"
                           y3="2.10879"
                           yFract="0.47669249"
                           z3="12.64559"
                           zFract="0.75094482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.91047"
                           xFract="0.56743089"
                           y3="3.44342"
                           yFract="0.77838474"
                           z3="14.99027"
                           zFract="0.89018113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72189"
                           xFract="0.91715673"
                           y3="1.66814"
                           yFract="0.3770836"
                           z3="8.44269"
                           zFract="0.5013601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45938"
                           xFract="0.06798181"
                           y3="3.12919"
                           yFract="0.70735258"
                           z3="10.50604"
                           zFract="0.62388993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31893"
                           xFract="0.37061252"
                           y3="3.83143"
                           yFract="0.86609407"
                           z3="4.23728"
                           zFract="0.25162633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25959"
                           xFract="0.6818096"
                           y3="0.38661"
                           yFract="0.08739385"
                           z3="6.26865"
                           zFract="0.37225707"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22443"
                           xFract="0.85581754"
                           y3="1.98706"
                           yFract="0.44917531"
                           z3="0.03577"
                           zFract="0.00212416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24754"
                           xFract="0.55905663"
                           y3="1.05346"
                           yFract="0.23813496"
                           z3="2.15705"
                           zFract="0.1280941"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.10198"
                           xFract="0.48663798"
                           y3="4.12894"
                           yFract="0.93334625"
                           z3="12.46198"
                           zFract="0.74004133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.30626"
                           xFract="0.08179325"
                           y3="1.25413"
                           yFract="0.28349582"
                           z3="14.8657"
                           zFract="0.88278367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1667"
                           xFract="0.40914159"
                           y3="3.90865"
                           yFract="0.88354967"
                           z3="8.17967"
                           zFract="0.48574094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.37325"
                           xFract="0.57233885"
                           y3="0.95324"
                           yFract="0.21548027"
                           z3="10.34386"
                           zFract="0.61425905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00027"
                           xFract="0.38264928"
                           y3="1.65301"
                           yFract="0.37366287"
                           z3="4.0819"
                           zFract="0.24239926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.01364"
                           xFract="0.69866007"
                           y3="2.69374"
                           yFract="0.60891994"
                           z3="6.31023"
                           zFract="0.37472625"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97416"
                           xFract="0.87461516"
                           y3="4.3189"
                           yFract="0.97628709"
                           z3="0.1633"
                           zFract="0.0096974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90904"
                           xFract="0.54992366"
                           y3="3.2910"
                           yFract="0.74393023"
                           z3="2.21329"
                           zFract="0.13143386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.25568"
                           xFract="0.474123"
                           y3="2.01995"
                           yFract="0.45660965"
                           z3="12.55503"
                           zFract="0.74556701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.58843"
                           xFract="0.08062472"
                           y3="3.46457"
                           yFract="0.78316515"
                           z3="14.8053"
                           zFract="0.87919688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25644"
                           xFract="0.42576819"
                           y3="1.59081"
                           yFract="0.35960263"
                           z3="8.30614"
                           zFract="0.49325123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.02343"
                           xFract="0.56140349"
                           y3="3.19444"
                           yFract="0.72210288"
                           z3="10.4498"
                           zFract="0.62055018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s10s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.373">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11161"
                           xFract="0.86088259"
                           y3="3.95933"
                           yFract="0.89500638"
                           z3="4.29757"
                           zFract="0.25520659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.66068"
                           xFract="0.17985106"
                           y3="0.44692"
                           yFract="0.10102634"
                           z3="6.30929"
                           zFract="0.37467043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70476"
                           xFract="0.37673952"
                           y3="2.11256"
                           yFract="0.47754401"
                           z3="0.10406"
                           zFract="0.00617949"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39701"
                           xFract="0.04424029"
                           y3="1.07906"
                           yFract="0.24392125"
                           z3="2.22363"
                           zFract="0.13204789"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.53576"
                           xFract="0.96170525"
                           y3="4.11672"
                           yFract="0.93058446"
                           z3="12.58158"
                           zFract="0.74714365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20958"
                           xFract="0.58225634"
                           y3="1.32447"
                           yFract="0.29939672"
                           z3="14.77879"
                           zFract="0.87762261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.44678"
                           xFract="0.90641478"
                           y3="3.78165"
                           yFract="0.85484192"
                           z3="8.37431"
                           zFract="0.49729943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.17226"
                           xFract="0.0671502"
                           y3="0.89248"
                           yFract="0.20174492"
                           z3="10.43998"
                           zFract="0.61996703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3830"
                           xFract="0.85899589"
                           y3="1.74053"
                           yFract="0.39344728"
                           z3="4.18833"
                           zFract="0.24871949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65436"
                           xFract="0.15627504"
                           y3="2.51604"
                           yFract="0.5687503"
                           z3="6.19521"
                           zFract="0.36789591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69757"
                           xFract="0.34812253"
                           y3="4.28827"
                           yFract="0.9693626"
                           z3="0.05806"
                           zFract="0.00344783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63185"
                           xFract="0.05543533"
                           y3="3.31691"
                           yFract="0.74978662"
                           z3="2.1914"
                           zFract="0.13013394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.82647"
                           xFract="0.98603734"
                           y3="2.09643"
                           yFract="0.47389851"
                           z3="12.64254"
                           zFract="0.7507637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.91984"
                           xFract="0.57044066"
                           y3="3.45382"
                           yFract="0.78073567"
                           z3="14.98684"
                           zFract="0.88997744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71374"
                           xFract="0.91647901"
                           y3="1.67626"
                           yFract="0.37891913"
                           z3="8.43897"
                           zFract="0.50113919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.44989"
                           xFract="0.0686958"
                           y3="3.11907"
                           yFract="0.70506496"
                           z3="10.50936"
                           zFract="0.62408709"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32259"
                           xFract="0.36920996"
                           y3="3.82536"
                           yFract="0.86472195"
                           z3="4.25504"
                           zFract="0.25268099"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26595"
                           xFract="0.68275176"
                           y3="0.38393"
                           yFract="0.08678804"
                           z3="6.25811"
                           zFract="0.37163116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21417"
                           xFract="0.85477536"
                           y3="1.99561"
                           yFract="0.45110803"
                           z3="0.02716"
                           zFract="0.00161287"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24893"
                           xFract="0.55920329"
                           y3="1.05235"
                           yFract="0.23788405"
                           z3="2.1599"
                           zFract="0.12826335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.09654"
                           xFract="0.48534132"
                           y3="4.12689"
                           yFract="0.93288285"
                           z3="12.46451"
                           zFract="0.74019158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.29316"
                           xFract="0.0844222"
                           y3="1.2547"
                           yFract="0.28362467"
                           z3="14.85863"
                           zFract="0.88236383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16328"
                           xFract="0.40946073"
                           y3="3.90555"
                           yFract="0.88284892"
                           z3="8.18256"
                           zFract="0.48591256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3820"
                           xFract="0.5741343"
                           y3="0.95397"
                           yFract="0.21564529"
                           z3="10.33275"
                           zFract="0.61359929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00217"
                           xFract="0.38295116"
                           y3="1.65239"
                           yFract="0.37352272"
                           z3="4.08566"
                           zFract="0.24262254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.02939"
                           xFract="0.7017445"
                           y3="2.69375"
                           yFract="0.60892221"
                           z3="6.30417"
                           zFract="0.37436638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97494"
                           xFract="0.8750459"
                           y3="4.32136"
                           yFract="0.97684318"
                           z3="0.17025"
                           zFract="0.01011011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8998"
                           xFract="0.54673588"
                           y3="3.2788"
                           yFract="0.74117242"
                           z3="2.20709"
                           zFract="0.13106568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.23104"
                           xFract="0.46926884"
                           y3="2.01968"
                           yFract="0.45654861"
                           z3="12.55916"
                           zFract="0.74581226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.58301"
                           xFract="0.08290531"
                           y3="3.47536"
                           yFract="0.78560423"
                           z3="14.80682"
                           zFract="0.87928715"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24881"
                           xFract="0.42400437"
                           y3="1.58842"
                           yFract="0.35906236"
                           z3="8.31378"
                           zFract="0.49370492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.01616"
                           xFract="0.5583222"
                           y3="3.17977"
                           yFract="0.71878673"
                           z3="10.44853"
                           zFract="0.62047476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.374">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10952"
                           xFract="0.85918835"
                           y3="3.94796"
                           yFract="0.8924362"
                           z3="4.30258"
                           zFract="0.2555041"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.67685"
                           xFract="0.18342573"
                           y3="0.45054"
                           yFract="0.10184464"
                           z3="6.30735"
                           zFract="0.37455522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7010"
                           xFract="0.37704666"
                           y3="2.12179"
                           yFract="0.47963045"
                           z3="0.0974"
                           zFract="0.00578399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39671"
                           xFract="0.04410462"
                           y3="1.07734"
                           yFract="0.24353245"
                           z3="2.2172"
                           zFract="0.13166605"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.52512"
                           xFract="0.95978846"
                           y3="4.11819"
                           yFract="0.93091675"
                           z3="12.59271"
                           zFract="0.7478046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.21122"
                           xFract="0.58258304"
                           y3="1.32452"
                           yFract="0.29940802"
                           z3="14.78203"
                           zFract="0.87781502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4372"
                           xFract="0.90408386"
                           y3="3.77762"
                           yFract="0.85393094"
                           z3="8.37565"
                           zFract="0.497379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.1804"
                           xFract="0.06606303"
                           y3="0.89696"
                           yFract="0.20275763"
                           z3="10.42954"
                           zFract="0.61934706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.39362"
                           xFract="0.86194068"
                           y3="1.74819"
                           yFract="0.39517882"
                           z3="4.19891"
                           zFract="0.24934777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65357"
                           xFract="0.15680042"
                           y3="2.51932"
                           yFract="0.56949174"
                           z3="6.19751"
                           zFract="0.36803249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69104"
                           xFract="0.3509188"
                           y3="4.3017"
                           yFract="0.97239845"
                           z3="0.05626"
                           zFract="0.00334094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62159"
                           xFract="0.05762698"
                           y3="3.31853"
                           yFract="0.75015282"
                           z3="2.19307"
                           zFract="0.13023311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.81845"
                           xFract="0.98288156"
                           y3="2.0824"
                           yFract="0.47072703"
                           z3="12.64008"
                           zFract="0.75061761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.9294"
                           xFract="0.57356788"
                           y3="3.46493"
                           yFract="0.78324708"
                           z3="14.98193"
                           zFract="0.88968587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7063"
                           xFract="0.9159109"
                           y3="1.68412"
                           yFract="0.38069588"
                           z3="8.43452"
                           zFract="0.50087494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.44053"
                           xFract="0.06944199"
                           y3="3.10946"
                           yFract="0.70289262"
                           z3="10.51215"
                           zFract="0.62425277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32696"
                           xFract="0.36774978"
                           y3="3.82001"
                           yFract="0.86351258"
                           z3="4.2725"
                           zFract="0.25371784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27225"
                           xFract="0.68371382"
                           y3="0.38153"
                           yFract="0.08624552"
                           z3="6.2472"
                           zFract="0.37098328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2043"
                           xFract="0.85387508"
                           y3="2.00474"
                           yFract="0.45317187"
                           z3="0.01888"
                           zFract="0.00112117"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24996"
                           xFract="0.5592806"
                           y3="1.05125"
                           yFract="0.23763539"
                           z3="2.16203"
                           zFract="0.12838984"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.09012"
                           xFract="0.48400313"
                           y3="4.12617"
                           yFract="0.93272009"
                           z3="12.46819"
                           zFract="0.74041011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.28039"
                           xFract="0.08695037"
                           y3="1.25495"
                           yFract="0.28368119"
                           z3="14.8509"
                           zFract="0.88190479"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15967"
                           xFract="0.40969048"
                           y3="3.90133"
                           yFract="0.88189499"
                           z3="8.18691"
                           zFract="0.48617088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.39052"
                           xFract="0.57588133"
                           y3="0.95467"
                           yFract="0.21580353"
                           z3="10.32263"
                           zFract="0.61299833"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00316"
                           xFract="0.3830975"
                           y3="1.65197"
                           yFract="0.37342778"
                           z3="4.09098"
                           zFract="0.24293847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04455"
                           xFract="0.70457553"
                           y3="2.69254"
                           yFract="0.60864869"
                           z3="6.29766"
                           zFract="0.37397979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97563"
                           xFract="0.87539572"
                           y3="4.32326"
                           yFract="0.97727267"
                           z3="0.17683"
                           zFract="0.01050086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89078"
                           xFract="0.5435957"
                           y3="3.26664"
                           yFract="0.73842365"
                           z3="2.20055"
                           zFract="0.1306773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.20658"
                           xFract="0.46429507"
                           y3="2.01804"
                           yFract="0.45617789"
                           z3="12.56375"
                           zFract="0.74608484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.57781"
                           xFract="0.08514283"
                           y3="3.48615"
                           yFract="0.78804331"
                           z3="14.80784"
                           zFract="0.87934772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23977"
                           xFract="0.42205947"
                           y3="1.58687"
                           yFract="0.35871198"
                           z3="8.32203"
                           zFract="0.49419484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00951"
                           xFract="0.55532273"
                           y3="3.16475"
                           yFract="0.71539146"
                           z3="10.44624"
                           zFract="0.62033877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.375">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10808"
                           xFract="0.85766995"
                           y3="3.93702"
                           yFract="0.88996321"
                           z3="4.30665"
                           zFract="0.2557458"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.69381"
                           xFract="0.18712454"
                           y3="0.45389"
                           yFract="0.10260192"
                           z3="6.30486"
                           zFract="0.37440736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6970"
                           xFract="0.37724579"
                           y3="2.13048"
                           yFract="0.48159482"
                           z3="0.09109"
                           zFract="0.00540928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39615"
                           xFract="0.04404358"
                           y3="1.07583"
                           yFract="0.24319111"
                           z3="2.21056"
                           zFract="0.13127174"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.51461"
                           xFract="0.9580011"
                           y3="4.12058"
                           yFract="0.93145701"
                           z3="12.60426"
                           zFract="0.74849048"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.21309"
                           xFract="0.58288696"
                           y3="1.32397"
                           yFract="0.2992837"
                           z3="14.7845"
                           zFract="0.8779617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42721"
                           xFract="0.90177779"
                           y3="3.77452"
                           yFract="0.85323018"
                           z3="8.37774"
                           zFract="0.49750312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.18829"
                           xFract="0.06504288"
                           y3="0.9016"
                           yFract="0.2038065"
                           z3="10.41945"
                           zFract="0.61874788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4047"
                           xFract="0.86496536"
                           y3="1.75576"
                           yFract="0.39689002"
                           z3="4.20945"
                           zFract="0.24997368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65166"
                           xFract="0.15758461"
                           y3="2.52295"
                           yFract="0.5703123"
                           z3="6.20076"
                           zFract="0.36822549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.68376"
                           xFract="0.35383364"
                           y3="4.31488"
                           yFract="0.97537779"
                           z3="0.05447"
                           zFract="0.00323464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61177"
                           xFract="0.05972458"
                           y3="3.32008"
                           yFract="0.7505032"
                           z3="2.19455"
                           zFract="0.130321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.81024"
                           xFract="0.97951566"
                           y3="2.06684"
                           yFract="0.46720969"
                           z3="12.63823"
                           zFract="0.75050775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.93911"
                           xFract="0.57679907"
                           y3="3.4767"
                           yFract="0.78590769"
                           z3="14.97557"
                           zFract="0.88930818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69958"
                           xFract="0.91544644"
                           y3="1.69165"
                           yFract="0.38239803"
                           z3="8.42925"
                           zFract="0.50056198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43143"
                           xFract="0.07021414"
                           y3="3.10053"
                           yFract="0.700874"
                           z3="10.51443"
                           zFract="0.62438816"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33196"
                           xFract="0.36626235"
                           y3="3.81551"
                           yFract="0.86249536"
                           z3="4.28939"
                           zFract="0.25472083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2785"
                           xFract="0.68469321"
                           y3="0.37937"
                           yFract="0.08575725"
                           z3="6.23617"
                           zFract="0.37032828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19495"
                           xFract="0.8531399"
                           y3="2.01443"
                           yFract="0.45536229"
                           z3="0.0110"
                           zFract="0.00065322"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25068"
                           xFract="0.55930287"
                           y3="1.0502"
                           yFract="0.23739804"
                           z3="2.16352"
                           zFract="0.12847832"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.08265"
                           xFract="0.48260971"
                           y3="4.12678"
                           yFract="0.93285798"
                           z3="12.47297"
                           zFract="0.74069396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.26804"
                           xFract="0.08936693"
                           y3="1.25494"
                           yFract="0.28367893"
                           z3="14.84256"
                           zFract="0.88140953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15591"
                           xFract="0.40983543"
                           y3="3.8961"
                           yFract="0.88071275"
                           z3="8.19264"
                           zFract="0.48651115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.39875"
                           xFract="0.57755803"
                           y3="0.95525"
                           yFract="0.21593464"
                           z3="10.31363"
                           zFract="0.61246387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00324"
                           xFract="0.38308264"
                           y3="1.6517"
                           yFract="0.37336674"
                           z3="4.09776"
                           zFract="0.24334109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05902"
                           xFract="0.70713021"
                           y3="2.69008"
                           yFract="0.60809261"
                           z3="6.29091"
                           zFract="0.37357895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97622"
                           xFract="0.8756672"
                           y3="4.32464"
                           yFract="0.97758462"
                           z3="0.18295"
                           zFract="0.01086429"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88205"
                           xFract="0.5405315"
                           y3="3.25465"
                           yFract="0.73571331"
                           z3="2.19381"
                           zFract="0.13027706"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.18247"
                           xFract="0.45923159"
                           y3="2.0150"
                           yFract="0.45549069"
                           z3="12.56881"
                           zFract="0.74638532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.5728"
                           xFract="0.08733072"
                           y3="3.49683"
                           yFract="0.79045752"
                           z3="14.80832"
                           zFract="0.87937622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.22935"
                           xFract="0.41994048"
                           y3="1.58617"
                           yFract="0.35855375"
                           z3="8.33074"
                           zFract="0.49471207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00356"
                           xFract="0.55243429"
                           y3="3.1495"
                           yFract="0.7119442"
                           z3="10.4430"
                           zFract="0.62014637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.376">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10728"
                           xFract="0.85634127"
                           y3="3.92665"
                           yFract="0.88761907"
                           z3="4.30961"
                           zFract="0.25592157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.71146"
                           xFract="0.19092225"
                           y3="0.45692"
                           yFract="0.10328685"
                           z3="6.30188"
                           zFract="0.37423039"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69272"
                           xFract="0.37732681"
                           y3="2.13861"
                           yFract="0.4834326"
                           z3="0.08509"
                           zFract="0.00505298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39534"
                           xFract="0.04405182"
                           y3="1.0745"
                           yFract="0.24289047"
                           z3="2.20387"
                           zFract="0.13087446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.50428"
                           xFract="0.95634053"
                           y3="4.12378"
                           yFract="0.93218037"
                           z3="12.61608"
                           zFract="0.7491924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.21523"
                           xFract="0.58318496"
                           y3="1.3229"
                           yFract="0.29904182"
                           z3="14.78609"
                           zFract="0.87805612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41689"
                           xFract="0.89952015"
                           y3="3.77242"
                           yFract="0.85275548"
                           z3="8.38052"
                           zFract="0.4976682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.19586"
                           xFract="0.06407973"
                           y3="0.90619"
                           yFract="0.20484406"
                           z3="10.40981"
                           zFract="0.61817542"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.41612"
                           xFract="0.86803172"
                           y3="1.76311"
                           yFract="0.39855149"
                           z3="4.21973"
                           zFract="0.25058415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64851"
                           xFract="0.15864207"
                           y3="2.52685"
                           yFract="0.5711939"
                           z3="6.2051"
                           zFract="0.36848322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.6758"
                           xFract="0.35684543"
                           y3="4.32774"
                           yFract="0.97828479"
                           z3="0.05272"
                           zFract="0.00313072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6025"
                           xFract="0.06170433"
                           y3="3.32154"
                           yFract="0.75083324"
                           z3="2.19583"
                           zFract="0.13039701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.80172"
                           xFract="0.97592971"
                           y3="2.04987"
                           yFract="0.46337363"
                           z3="12.63703"
                           zFract="0.75043649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.94896"
                           xFract="0.58012434"
                           y3="3.48906"
                           yFract="0.78870167"
                           z3="14.96778"
                           zFract="0.88884558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69359"
                           xFract="0.91507968"
                           y3="1.69878"
                           yFract="0.38400976"
                           z3="8.42312"
                           zFract="0.50019796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42276"
                           xFract="0.07099704"
                           y3="3.09244"
                           yFract="0.69904526"
                           z3="10.5162"
                           zFract="0.62449327"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33752"
                           xFract="0.36477378"
                           y3="3.81197"
                           yFract="0.86169514"
                           z3="4.30545"
                           zFract="0.25567454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28476"
                           xFract="0.68569943"
                           y3="0.37743"
                           yFract="0.08531872"
                           z3="6.22525"
                           zFract="0.3696798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18624"
                           xFract="0.85259329"
                           y3="2.02468"
                           yFract="0.4576793"
                           z3="0.00362"
                           zFract="0.00021497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25115"
                           xFract="0.55928751"
                           y3="1.04925"
                           yFract="0.23718329"
                           z3="2.16447"
                           zFract="0.12853473"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.07411"
                           xFract="0.48115263"
                           y3="4.12868"
                           yFract="0.93328747"
                           z3="12.47874"
                           zFract="0.74103661"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.25621"
                           xFract="0.09166249"
                           y3="1.25476"
                           yFract="0.28363824"
                           z3="14.83366"
                           zFract="0.88088101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15204"
                           xFract="0.40990359"
                           y3="3.8900"
                           yFract="0.87933385"
                           z3="8.19962"
                           zFract="0.48692565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.40658"
                           xFract="0.57913382"
                           y3="0.95563"
                           yFract="0.21602054"
                           z3="10.3059"
                           zFract="0.61200483"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00246"
                           xFract="0.38291186"
                           y3="1.65154"
                           yFract="0.37333058"
                           z3="4.1059"
                           zFract="0.24382447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07269"
                           xFract="0.70938473"
                           y3="2.68635"
                           yFract="0.60724945"
                           z3="6.28412"
                           zFract="0.37317574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97672"
                           xFract="0.87586568"
                           y3="4.32553"
                           yFract="0.97778581"
                           z3="0.1885"
                           zFract="0.01119387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87374"
                           xFract="0.5375823"
                           y3="3.24295"
                           yFract="0.73306853"
                           z3="2.18704"
                           zFract="0.12987503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.15886"
                           xFract="0.45410888"
                           y3="2.01057"
                           yFract="0.45448928"
                           z3="12.57435"
                           zFract="0.74671431"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.56793"
                           xFract="0.08946407"
                           y3="3.50727"
                           yFract="0.79281748"
                           z3="14.80827"
                           zFract="0.87937325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21761"
                           xFract="0.41765464"
                           y3="1.58628"
                           yFract="0.35857861"
                           z3="8.33977"
                           zFract="0.49524831"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99844"
                           xFract="0.5496993"
                           y3="3.13417"
                           yFract="0.70847885"
                           z3="10.43891"
                           zFract="0.61990349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11s19;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.377">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10711"
                           xFract="0.85521617"
                           y3="3.91699"
                           yFract="0.88543543"
                           z3="4.31132"
                           zFract="0.25602312"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72964"
                           xFract="0.19478303"
                           y3="0.45959"
                           yFract="0.10389041"
                           z3="6.2985"
                           zFract="0.37402968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68812"
                           xFract="0.37727737"
                           y3="2.14614"
                           yFract="0.48513476"
                           z3="0.07932"
                           zFract="0.00471033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3943"
                           xFract="0.04412431"
                           y3="1.07334"
                           yFract="0.24262825"
                           z3="2.19728"
                           zFract="0.13048312"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.49415"
                           xFract="0.95479258"
                           y3="4.12763"
                           yFract="0.93305066"
                           z3="12.62807"
                           zFract="0.74990441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.21768"
                           xFract="0.58349278"
                           y3="1.32138"
                           yFract="0.29869823"
                           z3="14.78673"
                           zFract="0.87809412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4063"
                           xFract="0.89732606"
                           y3="3.77135"
                           yFract="0.8525136"
                           z3="8.38392"
                           zFract="0.49787011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.20301"
                           xFract="0.06317167"
                           y3="0.91054"
                           yFract="0.20582738"
                           z3="10.40072"
                           zFract="0.61763562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.42775"
                           xFract="0.87109512"
                           y3="1.77007"
                           yFract="0.4001248"
                           z3="4.22954"
                           zFract="0.2511667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64404"
                           xFract="0.15997715"
                           y3="2.53092"
                           yFract="0.57211392"
                           z3="6.21065"
                           zFract="0.3688128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.66725"
                           xFract="0.35992638"
                           y3="4.34019"
                           yFract="0.98109911"
                           z3="0.05102"
                           zFract="0.00302977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59389"
                           xFract="0.06354358"
                           y3="3.3229"
                           yFract="0.75114067"
                           z3="2.19691"
                           zFract="0.13046115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.79281"
                           xFract="0.97213065"
                           y3="2.03169"
                           yFract="0.45926404"
                           z3="12.63646"
                           zFract="0.75040264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95892"
                           xFract="0.58352992"
                           y3="3.50194"
                           yFract="0.79161319"
                           z3="14.95861"
                           zFract="0.88830103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68829"
                           xFract="0.914796"
                           y3="1.70545"
                           yFract="0.38551752"
                           z3="8.41608"
                           zFract="0.4997799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41464"
                           xFract="0.07178418"
                           y3="3.08534"
                           yFract="0.6974403"
                           z3="10.5175"
                           zFract="0.62457047"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34354"
                           xFract="0.36331724"
                           y3="3.80951"
                           yFract="0.86113905"
                           z3="4.3204"
                           zFract="0.25656233"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29106"
                           xFract="0.68673382"
                           y3="0.37567"
                           yFract="0.08492087"
                           z3="6.2147"
                           zFract="0.3690533"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17825"
                           xFract="0.85225093"
                           y3="2.03549"
                           yFract="0.46012289"
                           z3="16.83638"
                           zFract="0.99981039"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25141"
                           xFract="0.55924686"
                           y3="1.04844"
                           yFract="0.23700019"
                           z3="2.16497"
                           zFract="0.12856442"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.06447"
                           xFract="0.47961922"
                           y3="4.13181"
                           yFract="0.93399501"
                           z3="12.48541"
                           zFract="0.7414327"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.24499"
                           xFract="0.09382958"
                           y3="1.2545"
                           yFract="0.28357947"
                           z3="14.82428"
                           zFract="0.88032399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14809"
                           xFract="0.40990603"
                           y3="3.88318"
                           yFract="0.87779219"
                           z3="8.20771"
                           zFract="0.48740607"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.41395"
                           xFract="0.58058791"
                           y3="0.95573"
                           yFract="0.21604315"
                           z3="10.29951"
                           zFract="0.61162537"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00086"
                           xFract="0.38258846"
                           y3="1.65145"
                           yFract="0.37331023"
                           z3="4.11525"
                           zFract="0.24437971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08547"
                           xFract="0.71132035"
                           y3="2.68134"
                           yFract="0.60611694"
                           z3="6.27747"
                           zFract="0.37278083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97714"
                           xFract="0.87599763"
                           y3="4.32597"
                           yFract="0.97788527"
                           z3="0.1934"
                           zFract="0.01148485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86594"
                           xFract="0.53477815"
                           y3="3.23165"
                           yFract="0.73051416"
                           z3="2.1804"
                           zFract="0.12948072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.1359"
                           xFract="0.44896309"
                           y3="2.00481"
                           yFract="0.45318723"
                           z3="12.58032"
                           zFract="0.74706883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.56317"
                           xFract="0.09153634"
                           y3="3.51736"
                           yFract="0.79509832"
                           z3="14.80766"
                           zFract="0.87933703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20463"
                           xFract="0.41521194"
                           y3="1.58715"
                           yFract="0.35877527"
                           z3="8.34898"
                           zFract="0.49579523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99422"
                           xFract="0.54714728"
                           y3="3.1189"
                           yFract="0.70502707"
                           z3="10.43409"
                           zFract="0.61961726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.378">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10753"
                           xFract="0.85429812"
                           y3="3.90814"
                           yFract="0.88343489"
                           z3="4.31167"
                           zFract="0.2560439"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.74822"
                           xFract="0.19867691"
                           y3="0.46186"
                           yFract="0.10440354"
                           z3="6.29482"
                           zFract="0.37381114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68317"
                           xFract="0.37708821"
                           y3="2.15304"
                           yFract="0.4866945"
                           z3="0.07372"
                           zFract="0.00437778"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39305"
                           xFract="0.04425373"
                           y3="1.07232"
                           yFract="0.24239768"
                           z3="2.19094"
                           zFract="0.13010663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.48425"
                           xFract="0.95334843"
                           y3="4.1320"
                           yFract="0.93403849"
                           z3="12.6401"
                           zFract="0.7506188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.22047"
                           xFract="0.58382648"
                           y3="1.3195"
                           yFract="0.29827326"
                           z3="14.78637"
                           zFract="0.87807274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39553"
                           xFract="0.89521541"
                           y3="3.77133"
                           yFract="0.85250908"
                           z3="8.38785"
                           zFract="0.49810349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.20969"
                           xFract="0.06230702"
                           y3="0.91446"
                           yFract="0.20671349"
                           z3="10.39229"
                           zFract="0.61713501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.43948"
                           xFract="0.8741182"
                           y3="1.7765"
                           yFract="0.4015783"
                           z3="4.23867"
                           zFract="0.25170888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63813"
                           xFract="0.16160091"
                           y3="2.53505"
                           yFract="0.57304751"
                           z3="6.21751"
                           zFract="0.36922017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.6582"
                           xFract="0.36305096"
                           y3="4.35216"
                           yFract="0.98380493"
                           z3="0.04937"
                           zFract="0.00293178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58604"
                           xFract="0.06521823"
                           y3="3.32412"
                           yFract="0.75141645"
                           z3="2.19779"
                           zFract="0.13051341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.7834"
                           xFract="0.96811729"
                           y3="2.01248"
                           yFract="0.45492162"
                           z3="12.63651"
                           zFract="0.75040561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.96895"
                           xFract="0.58699441"
                           y3="3.51522"
                           yFract="0.79461514"
                           z3="14.94813"
                           zFract="0.88767869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68364"
                           xFract="0.91457967"
                           y3="1.71159"
                           yFract="0.38690546"
                           z3="8.40812"
                           zFract="0.4993072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4072"
                           xFract="0.07256252"
                           y3="3.07934"
                           yFract="0.69608401"
                           z3="10.51836"
                           zFract="0.62462154"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34992"
                           xFract="0.36192246"
                           y3="3.80822"
                           yFract="0.86084745"
                           z3="4.33402"
                           zFract="0.25737114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29746"
                           xFract="0.68780475"
                           y3="0.37406"
                           yFract="0.08455693"
                           z3="6.20476"
                           zFract="0.36846303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17108"
                           xFract="0.85213126"
                           y3="2.04685"
                           yFract="0.46269082"
                           z3="16.83021"
                           zFract="0.99944399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25152"
                           xFract="0.55919945"
                           y3="1.04783"
                           yFract="0.2368623"
                           z3="2.16512"
                           zFract="0.12857333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.05371"
                           xFract="0.47799541"
                           y3="4.13608"
                           yFract="0.93496024"
                           z3="12.49288"
                           zFract="0.7418763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.23444"
                           xFract="0.09586777"
                           y3="1.25426"
                           yFract="0.28352522"
                           z3="14.81449"
                           zFract="0.87974262"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14413"
                           xFract="0.40984939"
                           y3="3.87582"
                           yFract="0.87612846"
                           z3="8.21679"
                           zFract="0.48794527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4208"
                           xFract="0.58189951"
                           y3="0.95547"
                           yFract="0.21598438"
                           z3="10.29456"
                           zFract="0.61133142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9985"
                           xFract="0.38212307"
                           y3="1.65142"
                           yFract="0.37330345"
                           z3="4.12567"
                           zFract="0.24499849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09729"
                           xFract="0.71292901"
                           y3="2.6751"
                           yFract="0.60470639"
                           z3="6.27118"
                           zFract="0.37240731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9775"
                           xFract="0.87606923"
                           y3="4.32598"
                           yFract="0.97788753"
                           z3="0.19755"
                           zFract="0.0117313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85874"
                           xFract="0.53215137"
                           y3="3.22088"
                           yFract="0.7280796"
                           z3="2.17402"
                           zFract="0.12910185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.11371"
                           xFract="0.4438279"
                           y3="1.99781"
                           yFract="0.45160488"
                           z3="12.58671"
                           zFract="0.74744829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.55847"
                           xFract="0.0935426"
                           y3="3.52697"
                           yFract="0.79727066"
                           z3="14.8065"
                           zFract="0.87926814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19049"
                           xFract="0.41262128"
                           y3="1.58872"
                           yFract="0.35913017"
                           z3="8.35822"
                           zFract="0.49634394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99098"
                           xFract="0.54481084"
                           y3="3.10384"
                           yFract="0.70162276"
                           z3="10.4287"
                           zFract="0.61929718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s13s21;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.379">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10851"
                           xFract="0.85359368"
                           y3="3.90021"
                           yFract="0.88164232"
                           z3="4.31057"
                           zFract="0.25597858"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.76703"
                           xFract="0.20256495"
                           y3="0.46368"
                           yFract="0.10481496"
                           z3="6.29094"
                           zFract="0.37358073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67786"
                           xFract="0.37675398"
                           y3="2.15928"
                           yFract="0.48810505"
                           z3="0.06819"
                           zFract="0.00404939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39159"
                           xFract="0.04444122"
                           y3="1.07145"
                           yFract="0.24220102"
                           z3="2.18497"
                           zFract="0.1297521"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.47461"
                           xFract="0.95199361"
                           y3="4.13671"
                           yFract="0.93510318"
                           z3="12.65206"
                           zFract="0.75132903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.22364"
                           xFract="0.58420405"
                           y3="1.31735"
                           yFract="0.29778725"
                           z3="14.78495"
                           zFract="0.87798842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38467"
                           xFract="0.89320695"
                           y3="3.77237"
                           yFract="0.85274417"
                           z3="8.39221"
                           zFract="0.4983624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.21583"
                           xFract="0.06148479"
                           y3="0.91782"
                           yFract="0.20747302"
                           z3="10.38459"
                           zFract="0.61667775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45118"
                           xFract="0.87706193"
                           y3="1.78228"
                           yFract="0.40288487"
                           z3="4.24692"
                           zFract="0.2521988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63074"
                           xFract="0.16351101"
                           y3="2.53915"
                           yFract="0.57397431"
                           z3="6.22573"
                           zFract="0.36970831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.64874"
                           xFract="0.36619365"
                           y3="4.36358"
                           yFract="0.98638642"
                           z3="0.04779"
                           zFract="0.00283796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57905"
                           xFract="0.06670869"
                           y3="3.3252"
                           yFract="0.75166058"
                           z3="2.19846"
                           zFract="0.13055319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.77342"
                           xFract="0.96389853"
                           y3="1.99244"
                           yFract="0.45039158"
                           z3="12.63715"
                           zFract="0.75044362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.97902"
                           xFract="0.59049952"
                           y3="3.52879"
                           yFract="0.79768263"
                           z3="14.93642"
                           zFract="0.8869833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67955"
                           xFract="0.91440854"
                           y3="1.71716"
                           yFract="0.38816456"
                           z3="8.39927"
                           zFract="0.49878165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40054"
                           xFract="0.07332379"
                           y3="3.07454"
                           yFract="0.69499897"
                           z3="10.51884"
                           zFract="0.62465005"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35659"
                           xFract="0.36061332"
                           y3="3.80819"
                           yFract="0.86084067"
                           z3="4.34607"
                           zFract="0.25808671"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30403"
                           xFract="0.68892026"
                           y3="0.37255"
                           yFract="0.0842156"
                           z3="6.19566"
                           zFract="0.36792263"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16481"
                           xFract="0.85224769"
                           y3="2.05874"
                           yFract="0.46537855"
                           z3="16.82472"
                           zFract="0.99911798"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2515"
                           xFract="0.55915258"
                           y3="1.04745"
                           yFract="0.2367764"
                           z3="2.16502"
                           zFract="0.12856739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.04184"
                           xFract="0.4762662"
                           y3="4.14134"
                           yFract="0.93614926"
                           z3="12.50106"
                           zFract="0.74236206"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.22464"
                           xFract="0.09777044"
                           y3="1.25412"
                           yFract="0.28349358"
                           z3="14.80437"
                           zFract="0.87914166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1402"
                           xFract="0.40974393"
                           y3="3.86808"
                           yFract="0.87437884"
                           z3="8.22675"
                           zFract="0.48853674"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.42705"
                           xFract="0.58304732"
                           y3="0.9548"
                           yFract="0.21583292"
                           z3="10.29108"
                           zFract="0.61112476"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99542"
                           xFract="0.38152011"
                           y3="1.65142"
                           yFract="0.37330345"
                           z3="4.13699"
                           zFract="0.24567072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10809"
                           xFract="0.71420462"
                           y3="2.66768"
                           yFract="0.60302911"
                           z3="6.2654"
                           zFract="0.37206407"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97779"
                           xFract="0.87608419"
                           y3="4.32561"
                           yFract="0.97780389"
                           z3="0.20085"
                           zFract="0.01192726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85225"
                           xFract="0.52973478"
                           y3="3.21074"
                           yFract="0.72578746"
                           z3="2.16804"
                           zFract="0.12874673"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.09242"
                           xFract="0.43874004"
                           y3="1.98967"
                           yFract="0.44976483"
                           z3="12.59345"
                           zFract="0.74784854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.55378"
                           xFract="0.09548136"
                           y3="3.5360"
                           yFract="0.7993119"
                           z3="14.80482"
                           zFract="0.87916838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17534"
                           xFract="0.40990297"
                           y3="1.59091"
                           yFract="0.35962521"
                           z3="8.36734"
                           zFract="0.49688552"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9888"
                           xFract="0.54271922"
                           y3="3.08911"
                           yFract="0.69829304"
                           z3="10.4229"
                           zFract="0.61895275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s13s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.380">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11001"
                           xFract="0.85310293"
                           y3="3.89327"
                           yFract="0.88007353"
                           z3="4.30797"
                           zFract="0.25582418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.78594"
                           xFract="0.20641493"
                           y3="0.46499"
                           yFract="0.10511109"
                           z3="6.28699"
                           zFract="0.37334617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67217"
                           xFract="0.37626849"
                           y3="2.16484"
                           yFract="0.48936189"
                           z3="0.06265"
                           zFract="0.0037204"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38996"
                           xFract="0.04467554"
                           y3="1.0707"
                           yFract="0.24203148"
                           z3="2.1795"
                           zFract="0.12942727"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.46523"
                           xFract="0.9507089"
                           y3="4.14159"
                           yFract="0.93620631"
                           z3="12.66381"
                           zFract="0.75202679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.22721"
                           xFract="0.58463845"
                           y3="1.31501"
                           yFract="0.29725829"
                           z3="14.78246"
                           zFract="0.87784055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3738"
                           xFract="0.89131295"
                           y3="3.77444"
                           yFract="0.85321209"
                           z3="8.39691"
                           zFract="0.49864151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22139"
                           xFract="0.06069359"
                           y3="0.92045"
                           yFract="0.20806753"
                           z3="10.37771"
                           zFract="0.61626919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46275"
                           xFract="0.87989431"
                           y3="1.7873"
                           yFract="0.40401965"
                           z3="4.25415"
                           zFract="0.25262814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6218"
                           xFract="0.16571099"
                           y3="2.54313"
                           yFract="0.574874"
                           z3="6.23532"
                           zFract="0.3702778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.63896"
                           xFract="0.36932777"
                           y3="4.37437"
                           yFract="0.9888255"
                           z3="0.04628"
                           zFract="0.00274829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57298"
                           xFract="0.06800096"
                           y3="3.32612"
                           yFract="0.75186855"
                           z3="2.19891"
                           zFract="0.13057992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.76277"
                           xFract="0.9594808"
                           y3="1.9718"
                           yFract="0.44572591"
                           z3="12.63833"
                           zFract="0.75051369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.98909"
                           xFract="0.59402383"
                           y3="3.54253"
                           yFract="0.80078856"
                           z3="14.92358"
                           zFract="0.88622081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67594"
                           xFract="0.91426017"
                           y3="1.7221"
                           yFract="0.38928124"
                           z3="8.38958"
                           zFract="0.49820622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39478"
                           xFract="0.07405468"
                           y3="3.07103"
                           yFract="0.69420554"
                           z3="10.51897"
                           zFract="0.62465777"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36344"
                           xFract="0.35941813"
                           y3="3.80948"
                           yFract="0.86113227"
                           z3="4.35637"
                           zFract="0.25869837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31084"
                           xFract="0.69009066"
                           y3="0.37111"
                           yFract="0.08389009"
                           z3="6.18761"
                           zFract="0.36744459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1595"
                           xFract="0.85260856"
                           y3="2.07113"
                           yFract="0.4681793"
                           z3="16.81996"
                           zFract="0.99883531"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2514"
                           xFract="0.55912057"
                           y3="1.04734"
                           yFract="0.23675154"
                           z3="2.16478"
                           zFract="0.12855314"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02888"
                           xFract="0.47442193"
                           y3="4.14747"
                           yFract="0.93753494"
                           z3="12.50983"
                           zFract="0.74288286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.21563"
                           xFract="0.0995422"
                           y3="1.25419"
                           yFract="0.2835094"
                           z3="14.79403"
                           zFract="0.87852763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13639"
                           xFract="0.40959238"
                           y3="3.86014"
                           yFract="0.872584"
                           z3="8.23747"
                           zFract="0.48917333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43266"
                           xFract="0.58401897"
                           y3="0.95368"
                           yFract="0.21557975"
                           z3="10.28909"
                           zFract="0.61100659"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99169"
                           xFract="0.38079556"
                           y3="1.65147"
                           yFract="0.37331475"
                           z3="4.14903"
                           zFract="0.2463857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11786"
                           xFract="0.71515427"
                           y3="2.65916"
                           yFract="0.60110316"
                           z3="6.26029"
                           zFract="0.37176062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97804"
                           xFract="0.87605175"
                           y3="4.32489"
                           yFract="0.97764113"
                           z3="0.20324"
                           zFract="0.01206919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84655"
                           xFract="0.52755422"
                           y3="3.20132"
                           yFract="0.72365806"
                           z3="2.16258"
                           zFract="0.1284225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.07213"
                           xFract="0.43373718"
                           y3="1.98055"
                           yFract="0.44770325"
                           z3="12.60048"
                           zFract="0.74826601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.54907"
                           xFract="0.09734604"
                           y3="3.54434"
                           yFract="0.80119715"
                           z3="14.80262"
                           zFract="0.87903773"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15931"
                           xFract="0.40707002"
                           y3="1.59361"
                           yFract="0.36023554"
                           z3="8.3762"
                           zFract="0.49741167"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.98773"
                           xFract="0.54090027"
                           y3="3.07487"
                           yFract="0.69507409"
                           z3="10.41689"
                           zFract="0.61859585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.381">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11199"
                           xFract="0.8528237"
                           y3="3.88737"
                           yFract="0.87873984"
                           z3="4.30384"
                           zFract="0.25557893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.8048"
                           xFract="0.21019182"
                           y3="0.46574"
                           yFract="0.10528063"
                           z3="6.28308"
                           zFract="0.37311398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66612"
                           xFract="0.37563681"
                           y3="2.16973"
                           yFract="0.49046727"
                           z3="0.05699"
                           zFract="0.00338429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38817"
                           xFract="0.04495363"
                           y3="1.07006"
                           yFract="0.24188681"
                           z3="2.17463"
                           zFract="0.12913807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.45611"
                           xFract="0.94947508"
                           y3="4.14647"
                           yFract="0.93730943"
                           z3="12.67526"
                           zFract="0.75270674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.23121"
                           xFract="0.58514799"
                           y3="1.31259"
                           yFract="0.29671125"
                           z3="14.7789"
                           zFract="0.87762915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36303"
                           xFract="0.88955155"
                           y3="3.77751"
                           yFract="0.85390606"
                           z3="8.40183"
                           zFract="0.49893368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22635"
                           xFract="0.05992491"
                           y3="0.92224"
                           yFract="0.20847216"
                           z3="10.37173"
                           zFract="0.61591408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47409"
                           xFract="0.8825856"
                           y3="1.79147"
                           yFract="0.40496228"
                           z3="4.26024"
                           zFract="0.25298979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61129"
                           xFract="0.16819798"
                           y3="2.54693"
                           yFract="0.57573299"
                           z3="6.24624"
                           zFract="0.37092627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.62893"
                           xFract="0.37243397"
                           y3="4.38448"
                           yFract="0.99111087"
                           z3="0.04484"
                           zFract="0.00266278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56792"
                           xFract="0.06907743"
                           y3="3.32688"
                           yFract="0.75204035"
                           z3="2.19914"
                           zFract="0.13059357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.75139"
                           xFract="0.95487608"
                           y3="1.95077"
                           yFract="0.44097208"
                           z3="12.6400"
                           zFract="0.75061286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.99912"
                           xFract="0.59754484"
                           y3="3.55631"
                           yFract="0.80390353"
                           z3="14.90972"
                           zFract="0.88539775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67267"
                           xFract="0.91410151"
                           y3="1.72636"
                           yFract="0.39024421"
                           z3="8.37911"
                           zFract="0.49758447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38997"
                           xFract="0.07474878"
                           y3="3.06884"
                           yFract="0.69371049"
                           z3="10.51882"
                           zFract="0.62464886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37039"
                           xFract="0.35835595"
                           y3="3.81212"
                           yFract="0.86172904"
                           z3="4.36476"
                           zFract="0.2591966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31796"
                           xFract="0.69132401"
                           y3="0.36969"
                           yFract="0.0835691"
                           z3="6.18076"
                           zFract="0.36703781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1552"
                           xFract="0.8532214"
                           y3="2.0840"
                           yFract="0.47108857"
                           z3="16.81595"
                           zFract="0.99859718"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25125"
                           xFract="0.55911494"
                           y3="1.04755"
                           yFract="0.23679901"
                           z3="2.16449"
                           zFract="0.12853592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01486"
                           xFract="0.47244588"
                           y3="4.15427"
                           yFract="0.93907208"
                           z3="12.5191"
                           zFract="0.74343334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.20746"
                           xFract="0.10118115"
                           y3="1.25454"
                           yFract="0.28358852"
                           z3="14.78356"
                           zFract="0.87790588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13275"
                           xFract="0.40940415"
                           y3="3.85217"
                           yFract="0.87078239"
                           z3="8.24885"
                           zFract="0.48984912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43758"
                           xFract="0.58480129"
                           y3="0.95208"
                           yFract="0.21521807"
                           z3="10.28857"
                           zFract="0.61097571"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98739"
                           xFract="0.37996395"
                           y3="1.65156"
                           yFract="0.37333509"
                           z3="4.16162"
                           zFract="0.24713335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12659"
                           xFract="0.71578843"
                           y3="2.64965"
                           yFract="0.59895343"
                           z3="6.25598"
                           zFract="0.37150467"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97826"
                           xFract="0.8759784"
                           y3="4.32386"
                           yFract="0.9774083"
                           z3="0.20465"
                           zFract="0.01215292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84172"
                           xFract="0.52563553"
                           y3="3.19271"
                           yFract="0.72171177"
                           z3="2.15774"
                           zFract="0.12813508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.05294"
                           xFract="0.42885699"
                           y3="1.97061"
                           yFract="0.44545631"
                           z3="12.60772"
                           zFract="0.74869595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.54429"
                           xFract="0.09913513"
                           y3="3.55189"
                           yFract="0.80290383"
                           z3="14.79993"
                           zFract="0.87887799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14256"
                           xFract="0.40414473"
                           y3="1.59674"
                           yFract="0.36094308"
                           z3="8.38468"
                           zFract="0.49791524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.98782"
                           xFract="0.53937623"
                           y3="3.06123"
                           yFract="0.69199077"
                           z3="10.41085"
                           zFract="0.61823718"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.382">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11439"
                           xFract="0.85274875"
                           y3="3.88255"
                           yFract="0.87765028"
                           z3="4.29821"
                           zFract="0.2552446"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.82345"
                           xFract="0.2138564"
                           y3="0.46586"
                           yFract="0.10530776"
                           z3="6.27936"
                           zFract="0.37289307"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6597"
                           xFract="0.37485584"
                           y3="2.17394"
                           yFract="0.49141894"
                           z3="0.05116"
                           zFract="0.00303808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38623"
                           xFract="0.04527125"
                           y3="1.06951"
                           yFract="0.24176248"
                           z3="2.17042"
                           zFract="0.12888807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.44724"
                           xFract="0.94826987"
                           y3="4.15117"
                           yFract="0.93837186"
                           z3="12.68628"
                           zFract="0.75336115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.23564"
                           xFract="0.58574171"
                           y3="1.31017"
                           yFract="0.29616421"
                           z3="14.77429"
                           zFract="0.87735539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35245"
                           xFract="0.88793472"
                           y3="3.78153"
                           yFract="0.85481477"
                           z3="8.40686"
                           zFract="0.49923238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2307"
                           xFract="0.05917054"
                           y3="0.9231"
                           yFract="0.20866656"
                           z3="10.36672"
                           zFract="0.61561656"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48512"
                           xFract="0.88511109"
                           y3="1.79471"
                           yFract="0.40569468"
                           z3="4.2651"
                           zFract="0.2532784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.59922"
                           xFract="0.17096323"
                           y3="2.55049"
                           yFract="0.57653773"
                           z3="6.25841"
                           zFract="0.37164897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.61875"
                           xFract="0.37548703"
                           y3="4.39386"
                           yFract="0.99323122"
                           z3="0.04344"
                           zFract="0.00257964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56391"
                           xFract="0.06992913"
                           y3="3.32747"
                           yFract="0.75217372"
                           z3="2.19914"
                           zFract="0.13059357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.73923"
                           xFract="0.95010171"
                           y3="1.92959"
                           yFract="0.43618434"
                           z3="12.64205"
                           zFract="0.7507346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.00907"
                           xFract="0.60103775"
                           y3="3.56998"
                           yFract="0.80699363"
                           z3="14.89494"
                           zFract="0.88452006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66963"
                           xFract="0.91390536"
                           y3="1.72989"
                           yFract="0.39104217"
                           z3="8.3680"
                           zFract="0.49692472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38618"
                           xFract="0.07539579"
                           y3="3.0680"
                           yFract="0.69352061"
                           z3="10.51845"
                           zFract="0.62462689"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37736"
                           xFract="0.35744357"
                           y3="3.81612"
                           yFract="0.86263324"
                           z3="4.37115"
                           zFract="0.25957606"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32547"
                           xFract="0.69263144"
                           y3="0.36825"
                           yFract="0.08324359"
                           z3="6.17527"
                           zFract="0.36671179"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15194"
                           xFract="0.85408418"
                           y3="2.09728"
                           yFract="0.47409051"
                           z3="16.8127"
                           zFract="0.99840418"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25106"
                           xFract="0.55913991"
                           y3="1.0481"
                           yFract="0.23692334"
                           z3="2.16423"
                           zFract="0.12852048"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00019"
                           xFract="0.4703247"
                           y3="4.16157"
                           yFract="0.94072224"
                           z3="12.52878"
                           zFract="0.74400818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.20017"
                           xFract="0.10269079"
                           y3="1.25527"
                           yFract="0.28375354"
                           z3="14.77308"
                           zFract="0.87728353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12937"
                           xFract="0.40918537"
                           y3="3.84438"
                           yFract="0.86902146"
                           z3="8.26078"
                           zFract="0.49055757"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4418"
                           xFract="0.5853912"
                           y3="0.94999"
                           yFract="0.21474563"
                           z3="10.2895"
                           zFract="0.61103094"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98256"
                           xFract="0.37903762"
                           y3="1.65173"
                           yFract="0.37337352"
                           z3="4.17456"
                           zFract="0.24790177"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13429"
                           xFract="0.71612488"
                           y3="2.63929"
                           yFract="0.59661156"
                           z3="6.25256"
                           zFract="0.37130158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97846"
                           xFract="0.87587175"
                           y3="4.32257"
                           yFract="0.9771167"
                           z3="0.20503"
                           zFract="0.01217549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83782"
                           xFract="0.52399724"
                           y3="3.18497"
                           yFract="0.71996215"
                           z3="2.1536"
                           zFract="0.12788923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.03491"
                           xFract="0.42413154"
                           y3="1.96003"
                           yFract="0.4430647"
                           z3="12.61508"
                           zFract="0.74913301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.53938"
                           xFract="0.10085135"
                           y3="3.55857"
                           yFract="0.80441384"
                           z3="14.7968"
                           zFract="0.87869212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.12526"
                           xFract="0.40114794"
                           y3="1.60019"
                           yFract="0.36172294"
                           z3="8.39264"
                           zFract="0.49838794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.98909"
                           xFract="0.53816343"
                           y3="3.0483"
                           yFract="0.68906795"
                           z3="10.40499"
                           zFract="0.61788919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.383">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11716"
                           xFract="0.85286605"
                           y3="3.87879"
                           yFract="0.87680033"
                           z3="4.29114"
                           zFract="0.25482475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.84177"
                           xFract="0.21737725"
                           y3="0.46528"
                           yFract="0.10517666"
                           z3="6.27596"
                           zFract="0.37269116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65296"
                           xFract="0.37393423"
                           y3="2.17746"
                           yFract="0.49221463"
                           z3="0.04506"
                           zFract="0.00267584"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38418"
                           xFract="0.04561605"
                           y3="1.06901"
                           yFract="0.24164946"
                           z3="2.16695"
                           zFract="0.128682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43861"
                           xFract="0.94707095"
                           y3="4.15551"
                           yFract="0.93935291"
                           z3="12.69675"
                           zFract="0.7539829"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.24053"
                           xFract="0.58643678"
                           y3="1.30785"
                           yFract="0.29563978"
                           z3="14.76868"
                           zFract="0.87702224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.34214"
                           xFract="0.88647247"
                           y3="3.78645"
                           yFract="0.85592694"
                           z3="8.41189"
                           zFract="0.49953108"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23443"
                           xFract="0.05842564"
                           y3="0.92297"
                           yFract="0.20863717"
                           z3="10.36275"
                           zFract="0.61538081"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49576"
                           xFract="0.88745172"
                           y3="1.79699"
                           yFract="0.40621008"
                           z3="4.26869"
                           zFract="0.25349158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.5856"
                           xFract="0.173998"
                           y3="2.55375"
                           yFract="0.57727465"
                           z3="6.27167"
                           zFract="0.37243641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.60848"
                           xFract="0.37847294"
                           y3="4.40249"
                           yFract="0.99518203"
                           z3="0.04209"
                           zFract="0.00249947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56099"
                           xFract="0.07054824"
                           y3="3.32789"
                           yFract="0.75226866"
                           z3="2.1989"
                           zFract="0.13057932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.72627"
                           xFract="0.94517977"
                           y3="1.90849"
                           yFract="0.43141468"
                           z3="12.64443"
                           zFract="0.75087593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.0189"
                           xFract="0.60448005"
                           y3="3.58341"
                           yFract="0.81002949"
                           z3="14.87939"
                           zFract="0.88359664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66665"
                           xFract="0.91363619"
                           y3="1.73267"
                           yFract="0.39167059"
                           z3="8.35636"
                           zFract="0.49623349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38344"
                           xFract="0.0759887"
                           y3="3.0685"
                           yFract="0.69363363"
                           z3="10.51792"
                           zFract="0.62459541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38425"
                           xFract="0.35669943"
                           y3="3.82147"
                           yFract="0.8638426"
                           z3="4.37548"
                           zFract="0.25983319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33344"
                           xFract="0.69402102"
                           y3="0.36674"
                           yFract="0.08290225"
                           z3="6.17123"
                           zFract="0.36647188"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14972"
                           xFract="0.85519125"
                           y3="2.11092"
                           yFract="0.47717383"
                           z3="16.8102"
                           zFract="0.99825572"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25087"
                           xFract="0.5592067"
                           y3="1.04902"
                           yFract="0.2371313"
                           z3="2.16409"
                           zFract="0.12851217"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01624"
                           xFract="0.46803941"
                           y3="4.16915"
                           yFract="0.94243569"
                           z3="12.53878"
                           zFract="0.74460202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.19378"
                           xFract="0.10407735"
                           y3="1.25647"
                           yFract="0.2840248"
                           z3="14.76271"
                           zFract="0.87666772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12633"
                           xFract="0.40893733"
                           y3="3.83692"
                           yFract="0.86733513"
                           z3="8.27319"
                           zFract="0.49129453"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44528"
                           xFract="0.58577972"
                           y3="0.9474"
                           yFract="0.21416016"
                           z3="10.29181"
                           zFract="0.61116811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97728"
                           xFract="0.37803563"
                           y3="1.65201"
                           yFract="0.37343681"
                           z3="4.18767"
                           zFract="0.2486803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.14101"
                           xFract="0.7161881"
                           y3="2.62821"
                           yFract="0.59410693"
                           z3="6.2501"
                           zFract="0.37115549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97864"
                           xFract="0.87573519"
                           y3="4.32105"
                           yFract="0.9767731"
                           z3="0.20434"
                           zFract="0.01213451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83492"
                           xFract="0.52266208"
                           y3="3.17818"
                           yFract="0.71842727"
                           z3="2.15022"
                           zFract="0.12768851"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.01813"
                           xFract="0.41960107"
                           y3="1.94901"
                           yFract="0.44057363"
                           z3="12.62244"
                           zFract="0.74957008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.53431"
                           xFract="0.10249377"
                           y3="3.56432"
                           yFract="0.80571363"
                           z3="14.79325"
                           zFract="0.87848131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10759"
                           xFract="0.39810132"
                           y3="1.60384"
                           yFract="0.36254802"
                           z3="8.39996"
                           zFract="0.49882263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99155"
                           xFract="0.53727628"
                           y3="3.03619"
                           yFract="0.68633049"
                           z3="10.39951"
                           zFract="0.61756376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.384">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12025"
                           xFract="0.85316579"
                           y3="3.87609"
                           yFract="0.87619"
                           z3="4.2827"
                           zFract="0.25432355"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.85962"
                           xFract="0.22072133"
                           y3="0.46395"
                           yFract="0.10487601"
                           z3="6.2730"
                           zFract="0.37251539"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64592"
                           xFract="0.3728793"
                           y3="2.18032"
                           yFract="0.49286113"
                           z3="0.03864"
                           zFract="0.0022946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38202"
                           xFract="0.04598804"
                           y3="1.06856"
                           yFract="0.24154773"
                           z3="2.16425"
                           zFract="0.12852167"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.43019"
                           xFract="0.94585323"
                           y3="4.15932"
                           yFract="0.94021416"
                           z3="12.70657"
                           zFract="0.75456605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.24585"
                           xFract="0.58723864"
                           y3="1.30573"
                           yFract="0.29516055"
                           z3="14.76214"
                           zFract="0.87663387"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33221"
                           xFract="0.88517503"
                           y3="3.79217"
                           yFract="0.85721994"
                           z3="8.41681"
                           zFract="0.49982325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23755"
                           xFract="0.05768262"
                           y3="0.9218"
                           yFract="0.20837269"
                           z3="10.35988"
                           zFract="0.61521038"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50596"
                           xFract="0.8895932"
                           y3="1.79827"
                           yFract="0.40649942"
                           z3="4.2710"
                           zFract="0.25362876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.57047"
                           xFract="0.17729448"
                           y3="2.55671"
                           yFract="0.57794376"
                           z3="6.28583"
                           zFract="0.37327728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.59822"
                           xFract="0.38136874"
                           y3="4.41034"
                           yFract="0.99695652"
                           z3="0.04075"
                           zFract="0.0024199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55919"
                           xFract="0.07092887"
                           y3="3.32814"
                           yFract="0.75232517"
                           z3="2.19842"
                           zFract="0.13055082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.7125"
                           xFract="0.94013655"
                           y3="1.88772"
                           yFract="0.42671963"
                           z3="12.64702"
                           zFract="0.75102974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.02856"
                           xFract="0.60784611"
                           y3="3.59646"
                           yFract="0.81297944"
                           z3="14.86318"
                           zFract="0.88263402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66358"
                           xFract="0.91325786"
                           y3="1.73464"
                           yFract="0.3921159"
                           z3="8.34438"
                           zFract="0.49552207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38176"
                           xFract="0.07652216"
                           y3="3.07031"
                           yFract="0.69404278"
                           z3="10.51729"
                           zFract="0.624558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3910"
                           xFract="0.35612964"
                           y3="3.82812"
                           yFract="0.86534583"
                           z3="4.37773"
                           zFract="0.25996681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34196"
                           xFract="0.69550697"
                           y3="0.36513"
                           yFract="0.08253832"
                           z3="6.1687"
                           zFract="0.36632164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14853"
                           xFract="0.8565316"
                           y3="2.12484"
                           yFract="0.48032044"
                           z3="16.80841"
                           zFract="0.99814942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25067"
                           xFract="0.55931335"
                           y3="1.05031"
                           yFract="0.23742291"
                           z3="2.16413"
                           zFract="0.12851454"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.03323"
                           xFract="0.46557913"
                           y3="4.17681"
                           yFract="0.94416723"
                           z3="12.5490"
                           zFract="0.74520892"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.1883"
                           xFract="0.10534568"
                           y3="1.2582"
                           yFract="0.28441587"
                           z3="14.75256"
                           zFract="0.87606497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12371"
                           xFract="0.40866584"
                           y3="3.82998"
                           yFract="0.86576634"
                           z3="8.28598"
                           zFract="0.49205405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44803"
                           xFract="0.58597335"
                           y3="0.94435"
                           yFract="0.21347071"
                           z3="10.29545"
                           zFract="0.61138427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97162"
                           xFract="0.3769762"
                           y3="1.65244"
                           yFract="0.37353401"
                           z3="4.20076"
                           zFract="0.24945763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1468"
                           xFract="0.71600596"
                           y3="2.61657"
                           yFract="0.59147571"
                           z3="6.24862"
                           zFract="0.37106761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97882"
                           xFract="0.87558055"
                           y3="4.31937"
                           yFract="0.97639334"
                           z3="0.20255"
                           zFract="0.01202821"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83304"
                           xFract="0.52163849"
                           y3="3.17238"
                           yFract="0.71711618"
                           z3="2.14764"
                           zFract="0.1275353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.00262"
                           xFract="0.41529097"
                           y3="1.93774"
                           yFract="0.43802604"
                           z3="12.62972"
                           zFract="0.75000239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.52906"
                           xFract="0.10405727"
                           y3="3.56906"
                           yFract="0.80678511"
                           z3="14.78932"
                           zFract="0.87824793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.08974"
                           xFract="0.39503076"
                           y3="1.60759"
                           yFract="0.3633957"
                           z3="8.40653"
                           zFract="0.49921278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99519"
                           xFract="0.53672298"
                           y3="3.02499"
                           yFract="0.68379873"
                           z3="10.3946"
                           zFract="0.61727219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10s16;s8s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.385">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1236"
                           xFract="0.85362946"
                           y3="3.87439"
                           yFract="0.87580571"
                           z3="4.27301"
                           zFract="0.25374812"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.87687"
                           xFract="0.22385301"
                           y3="0.46178"
                           yFract="0.10438549"
                           z3="6.27062"
                           zFract="0.37237405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63863"
                           xFract="0.37170196"
                           y3="2.18253"
                           yFract="0.4933607"
                           z3="0.03187"
                           zFract="0.00189257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37978"
                           xFract="0.04637795"
                           y3="1.06813"
                           yFract="0.24145053"
                           z3="2.16232"
                           zFract="0.12840706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.42196"
                           xFract="0.9445936"
                           y3="4.16243"
                           yFract="0.94091717"
                           z3="12.71561"
                           zFract="0.75510288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.25161"
                           xFract="0.5881594"
                           y3="1.3039"
                           yFract="0.29474688"
                           z3="14.75477"
                           zFract="0.87619621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32274"
                           xFract="0.88405241"
                           y3="3.79864"
                           yFract="0.85868248"
                           z3="8.42154"
                           zFract="0.50010413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2401"
                           xFract="0.05693363"
                           y3="0.91959"
                           yFract="0.20787312"
                           z3="10.35817"
                           zFract="0.61510883"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51565"
                           xFract="0.8915252"
                           y3="1.79858"
                           yFract="0.4065695"
                           z3="4.27207"
                           zFract="0.2536923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.55388"
                           xFract="0.1808406"
                           y3="2.55935"
                           yFract="0.57854054"
                           z3="6.30066"
                           zFract="0.37415795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.58801"
                           xFract="0.38416658"
                           y3="4.41741"
                           yFract="0.9985547"
                           z3="0.03942"
                           zFract="0.00234091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55849"
                           xFract="0.07107495"
                           y3="3.32822"
                           yFract="0.75234326"
                           z3="2.19767"
                           zFract="0.13050628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.69793"
                           xFract="0.93499776"
                           y3="1.86749"
                           yFract="0.42214663"
                           z3="12.64974"
                           zFract="0.75119126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.03801"
                           xFract="0.61111117"
                           y3="3.60898"
                           yFract="0.81580958"
                           z3="14.84646"
                           zFract="0.88164112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66028"
                           xFract="0.91274294"
                           y3="1.7358"
                           yFract="0.39237812"
                           z3="8.33223"
                           zFract="0.49480055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38115"
                           xFract="0.07698743"
                           y3="3.07337"
                           yFract="0.6947345"
                           z3="10.51661"
                           zFract="0.62451762"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.39753"
                           xFract="0.35574193"
                           y3="3.8360"
                           yFract="0.8671271"
                           z3="4.37794"
                           zFract="0.25997928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35109"
                           xFract="0.69709425"
                           y3="0.36336"
                           yFract="0.08213821"
                           z3="6.16772"
                           zFract="0.36626345"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14834"
                           xFract="0.85809144"
                           y3="2.13897"
                           yFract="0.48351452"
                           z3="16.80732"
                           zFract="0.9980847"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25048"
                           xFract="0.55946717"
                           y3="1.0520"
                           yFract="0.23780493"
                           z3="2.16441"
                           zFract="0.12853117"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05114"
                           xFract="0.46292407"
                           y3="4.18434"
                           yFract="0.94586938"
                           z3="12.55936"
                           zFract="0.74582414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.18371"
                           xFract="0.10650872"
                           y3="1.26054"
                           yFract="0.28494483"
                           z3="14.74277"
                           zFract="0.87548361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12161"
                           xFract="0.40836828"
                           y3="3.82371"
                           yFract="0.86434901"
                           z3="8.29909"
                           zFract="0.49283257"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45002"
                           xFract="0.58596507"
                           y3="0.94083"
                           yFract="0.21267501"
                           z3="10.30032"
                           zFract="0.61167347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96562"
                           xFract="0.37587394"
                           y3="1.65308"
                           yFract="0.37367868"
                           z3="4.21367"
                           zFract="0.25022428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15177"
                           xFract="0.71562035"
                           y3="2.60455"
                           yFract="0.58875859"
                           z3="6.24813"
                           zFract="0.37103851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97899"
                           xFract="0.87541151"
                           y3="4.31758"
                           yFract="0.97598871"
                           z3="0.19967"
                           zFract="0.01185719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83222"
                           xFract="0.52093884"
                           y3="3.16761"
                           yFract="0.71603792"
                           z3="2.14589"
                           zFract="0.12743138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.98843"
                           xFract="0.41123249"
                           y3="1.92641"
                           yFract="0.43546489"
                           z3="12.63679"
                           zFract="0.75042224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.52358"
                           xFract="0.10554939"
                           y3="3.57277"
                           yFract="0.80762375"
                           z3="14.78508"
                           zFract="0.87799614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07189"
                           xFract="0.39195907"
                           y3="1.61133"
                           yFract="0.36424113"
                           z3="8.41224"
                           zFract="0.49955186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99998"
                           xFract="0.53650445"
                           y3="3.01476"
                           yFract="0.68148624"
                           z3="10.39047"
                           zFract="0.61702693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10s16;s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.386">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12715"
                           xFract="0.85423966"
                           y3="3.87364"
                           yFract="0.87563618"
                           z3="4.2622"
                           zFract="0.25310618"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.8934"
                           xFract="0.22674088"
                           y3="0.4587"
                           yFract="0.10368926"
                           z3="6.26895"
                           zFract="0.37227488"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63115"
                           xFract="0.37041735"
                           y3="2.18412"
                           yFract="0.49372012"
                           z3="0.02472"
                           zFract="0.00146797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37747"
                           xFract="0.04678157"
                           y3="1.0677"
                           yFract="0.24135333"
                           z3="2.16117"
                           zFract="0.12833877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.41389"
                           xFract="0.94326808"
                           y3="4.16468"
                           yFract="0.94142579"
                           z3="12.72376"
                           zFract="0.75558686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.25778"
                           xFract="0.58920113"
                           y3="1.30243"
                           yFract="0.29441459"
                           z3="14.74667"
                           zFract="0.8757152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.31385"
                           xFract="0.88311454"
                           y3="3.80574"
                           yFract="0.86028743"
                           z3="8.42594"
                           zFract="0.50036542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2421"
                           xFract="0.0561759"
                           y3="0.91635"
                           yFract="0.20714072"
                           z3="10.35766"
                           zFract="0.61507854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5248"
                           xFract="0.89324185"
                           y3="1.79792"
                           yFract="0.40642031"
                           z3="4.27195"
                           zFract="0.25368517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53593"
                           xFract="0.1846168"
                           y3="2.56167"
                           yFract="0.57906498"
                           z3="6.31586"
                           zFract="0.37506058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.57792"
                           xFract="0.38685278"
                           y3="4.4237"
                           yFract="0.99997655"
                           z3="0.03808"
                           zFract="0.00226134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55889"
                           xFract="0.0709876"
                           y3="3.32814"
                           yFract="0.75232517"
                           z3="2.19664"
                           zFract="0.13044511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.6826"
                           xFract="0.92979835"
                           y3="1.84804"
                           yFract="0.41774996"
                           z3="12.65246"
                           zFract="0.75135278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.04721"
                           xFract="0.61425494"
                           y3="3.62086"
                           yFract="0.81849506"
                           z3="14.82935"
                           zFract="0.88062507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65658"
                           xFract="0.91205365"
                           y3="1.73611"
                           yFract="0.3924482"
                           z3="8.3201"
                           zFract="0.49408023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38157"
                           xFract="0.0773833"
                           y3="3.0776"
                           yFract="0.69569069"
                           z3="10.51593"
                           zFract="0.62447724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40375"
                           xFract="0.35554376"
                           y3="3.84502"
                           yFract="0.86916607"
                           z3="4.37618"
                           zFract="0.25987476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36088"
                           xFract="0.69878925"
                           y3="0.3614"
                           yFract="0.08169515"
                           z3="6.16826"
                           zFract="0.36629551"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14913"
                           xFract="0.85985332"
                           y3="2.15319"
                           yFract="0.48672895"
                           z3="16.80687"
                           zFract="0.99805797"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25032"
                           xFract="0.55967094"
                           y3="1.05408"
                           yFract="0.23827511"
                           z3="2.16497"
                           zFract="0.12856442"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.06992"
                           xFract="0.46005799"
                           y3="4.19151"
                           yFract="0.94749015"
                           z3="12.56978"
                           zFract="0.74644292"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.18002"
                           xFract="0.10756904"
                           y3="1.26353"
                           yFract="0.28562072"
                           z3="14.73347"
                           zFract="0.87493133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1201"
                           xFract="0.40804789"
                           y3="3.81826"
                           yFract="0.86311704"
                           z3="8.31244"
                           zFract="0.49362535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45128"
                           xFract="0.58576755"
                           y3="0.9369"
                           yFract="0.21178664"
                           z3="10.30633"
                           zFract="0.61203037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95935"
                           xFract="0.37475048"
                           y3="1.6540"
                           yFract="0.37388665"
                           z3="4.22624"
                           zFract="0.25097074"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1560"
                           xFract="0.71506614"
                           y3="2.59232"
                           yFract="0.585994"
                           z3="6.24861"
                           zFract="0.37106701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97916"
                           xFract="0.87523683"
                           y3="4.31574"
                           yFract="0.97557278"
                           z3="0.19568"
                           zFract="0.01162025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83245"
                           xFract="0.52056454"
                           y3="3.1639"
                           yFract="0.71519928"
                           z3="2.14495"
                           zFract="0.12737556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.97558"
                           xFract="0.40745329"
                           y3="1.91523"
                           yFract="0.43293765"
                           z3="12.64353"
                           zFract="0.75082249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.51786"
                           xFract="0.10696755"
                           y3="3.57541"
                           yFract="0.80822053"
                           z3="14.78056"
                           zFract="0.87772772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05422"
                           xFract="0.38890906"
                           y3="1.61495"
                           yFract="0.36505942"
                           z3="8.41702"
                           zFract="0.49983572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00588"
                           xFract="0.53662189"
                           y3="3.00558"
                           yFract="0.6794111"
                           z3="10.38727"
                           zFract="0.6168369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9;s5s14s16;s6s14;s7s10s16;s15;s1s2s4s9s17s20;s1s2s7s9s18s25;s3s11;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s22;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.387">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13085"
                           xFract="0.85497868"
                           y3="3.87377"
                           yFract="0.87566556"
                           z3="4.25043"
                           zFract="0.25240723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90911"
                           xFract="0.22935973"
                           y3="0.45466"
                           yFract="0.10277602"
                           z3="6.26808"
                           zFract="0.37222322"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62354"
                           xFract="0.36903721"
                           y3="2.18509"
                           yFract="0.49393938"
                           z3="0.01718"
                           zFract="0.00102022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37512"
                           xFract="0.04719076"
                           y3="1.06725"
                           yFract="0.24125161"
                           z3="2.16077"
                           zFract="0.12831501"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.40596"
                           xFract="0.94185808"
                           y3="4.16594"
                           yFract="0.94171061"
                           z3="12.73092"
                           zFract="0.75601205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.26433"
                           xFract="0.59036923"
                           y3="1.30142"
                           yFract="0.29418628"
                           z3="14.73798"
                           zFract="0.87519916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.30561"
                           xFract="0.88236495"
                           y3="3.81338"
                           yFract="0.86201445"
                           z3="8.42994"
                           zFract="0.50060296"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24359"
                           xFract="0.05540838"
                           y3="0.91214"
                           yFract="0.20618905"
                           z3="10.3584"
                           zFract="0.61512249"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53336"
                           xFract="0.89473901"
                           y3="1.79634"
                           yFract="0.40606315"
                           z3="4.27073"
                           zFract="0.25361273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.51668"
                           xFract="0.18861132"
                           y3="2.56367"
                           yFract="0.57951708"
                           z3="6.33115"
                           zFract="0.37596856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98607"
                           xFract="0.38941631"
                           y3="0.00543"
                           yFract="0.00122789"
                           z3="0.0367"
                           zFract="0.00217939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56035"
                           xFract="0.07067353"
                           y3="3.32789"
                           yFract="0.75226866"
                           z3="2.19531"
                           zFract="0.13036613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.66656"
                           xFract="0.92457297"
                           y3="1.82959"
                           yFract="0.41357934"
                           z3="12.6551"
                           zFract="0.75150956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.0561"
                           xFract="0.61724987"
                           y3="3.63196"
                           yFract="0.82100421"
                           z3="14.8120"
                           zFract="0.87959475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65234"
                           xFract="0.91116483"
                           y3="1.73559"
                           yFract="0.39233065"
                           z3="8.30819"
                           zFract="0.49337296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38298"
                           xFract="0.07770744"
                           y3="3.08291"
                           yFract="0.69689101"
                           z3="10.51529"
                           zFract="0.62443923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40959"
                           xFract="0.35553527"
                           y3="3.85506"
                           yFract="0.87143561"
                           z3="4.37254"
                           zFract="0.2596586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37138"
                           xFract="0.700595"
                           y3="0.35919"
                           yFract="0.08119559"
                           z3="6.1703"
                           zFract="0.36641666"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15083"
                           xFract="0.86179333"
                           y3="2.16741"
                           yFract="0.48994338"
                           z3="16.80701"
                           zFract="0.99806629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25017"
                           xFract="0.55992074"
                           y3="1.05655"
                           yFract="0.23883346"
                           z3="2.16585"
                           zFract="0.12861668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.08953"
                           xFract="0.45696614"
                           y3="4.19812"
                           yFract="0.94898434"
                           z3="12.58016"
                           zFract="0.74705933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17719"
                           xFract="0.10853898"
                           y3="1.26721"
                           yFract="0.28645258"
                           z3="14.72479"
                           zFract="0.87441588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11927"
                           xFract="0.40770403"
                           y3="3.81378"
                           yFract="0.86210434"
                           z3="8.3260"
                           zFract="0.49443059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45182"
                           xFract="0.58538725"
                           y3="0.9326"
                           yFract="0.21081462"
                           z3="10.3134"
                           zFract="0.61245021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95287"
                           xFract="0.37362434"
                           y3="1.65526"
                           yFract="0.37417147"
                           z3="4.23833"
                           zFract="0.25168869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15961"
                           xFract="0.7143849"
                           y3="2.58004"
                           yFract="0.58321811"
                           z3="6.2500"
                           zFract="0.37114956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97933"
                           xFract="0.8750644"
                           y3="4.31392"
                           yFract="0.97516137"
                           z3="0.19063"
                           zFract="0.01132036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83372"
                           xFract="0.52051364"
                           y3="3.16125"
                           yFract="0.71460024"
                           z3="2.1448"
                           zFract="0.12736665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.96407"
                           xFract="0.40397485"
                           y3="1.90439"
                           yFract="0.43048727"
                           z3="12.64983"
                           zFract="0.75119661"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.51187"
                           xFract="0.10831763"
                           y3="3.57698"
                           yFract="0.80857543"
                           z3="14.77583"
                           zFract="0.87744684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03692"
                           xFract="0.38590774"
                           y3="1.61836"
                           yFract="0.36583025"
                           z3="8.4208"
                           zFract="0.50006019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.01283"
                           xFract="0.53706469"
                           y3="2.99746"
                           yFract="0.67757558"
                           z3="10.38517"
                           zFract="0.6167122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9s11;s5s14s16;s6s14;s7s10s16;s15;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s3;s1s3s4s12s17s20s25s27;s5s6s21s22;s14s21s22;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.388">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13465"
                           xFract="0.8558277"
                           y3="3.8747"
                           yFract="0.87587579"
                           z3="4.23789"
                           zFract="0.25166256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92391"
                           xFract="0.23168288"
                           y3="0.44958"
                           yFract="0.10162769"
                           z3="6.26811"
                           zFract="0.372225"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61586"
                           xFract="0.36758008"
                           y3="2.1855"
                           yFract="0.49403206"
                           z3="0.00926"
                           zFract="0.0005499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37273"
                           xFract="0.04760325"
                           y3="1.06676"
                           yFract="0.24114085"
                           z3="2.16105"
                           zFract="0.12833164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.39814"
                           xFract="0.94034302"
                           y3="4.16608"
                           yFract="0.94174225"
                           z3="12.73696"
                           zFract="0.75637073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.27122"
                           xFract="0.59166041"
                           y3="1.30091"
                           yFract="0.294071"
                           z3="14.72886"
                           zFract="0.87465757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.29809"
                           xFract="0.88180604"
                           y3="3.82146"
                           yFract="0.86384093"
                           z3="8.43343"
                           zFract="0.50081021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24462"
                           xFract="0.05462805"
                           y3="0.90702"
                           yFract="0.20503167"
                           z3="10.36042"
                           zFract="0.61524244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5413"
                           xFract="0.89601987"
                           y3="1.79392"
                           yFract="0.40551611"
                           z3="4.26852"
                           zFract="0.25348149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.49624"
                           xFract="0.19280603"
                           y3="2.56538"
                           yFract="0.57990363"
                           z3="6.34621"
                           zFract="0.37686288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99575"
                           xFract="0.3918527"
                           y3="0.01022"
                           yFract="0.00231067"
                           z3="0.03527"
                           zFract="0.00209447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56282"
                           xFract="0.07014591"
                           y3="3.3275"
                           yFract="0.7521805"
                           z3="2.19368"
                           zFract="0.13026934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.6499"
                           xFract="0.91936184"
                           y3="1.81234"
                           yFract="0.40967997"
                           z3="12.65753"
                           zFract="0.75165386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06463"
                           xFract="0.6200726"
                           y3="3.64216"
                           yFract="0.82330992"
                           z3="14.79458"
                           zFract="0.87856029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64743"
                           xFract="0.91004878"
                           y3="1.73422"
                           yFract="0.39202096"
                           z3="8.2967"
                           zFract="0.49269064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38533"
                           xFract="0.07795606"
                           y3="3.08918"
                           yFract="0.69830834"
                           z3="10.51474"
                           zFract="0.62440657"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.41498"
                           xFract="0.35571885"
                           y3="3.86602"
                           yFract="0.87391312"
                           z3="4.36715"
                           zFract="0.25933853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38264"
                           xFract="0.70251788"
                           y3="0.3567"
                           yFract="0.08063272"
                           z3="6.17377"
                           zFract="0.36662272"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1534"
                           xFract="0.8638901"
                           y3="2.18151"
                           yFract="0.49313068"
                           z3="16.80769"
                           zFract="0.99810667"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25004"
                           xFract="0.56021515"
                           y3="1.05938"
                           yFract="0.23947318"
                           z3="2.16706"
                           zFract="0.12868854"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.10993"
                           xFract="0.45363148"
                           y3="4.20395"
                           yFract="0.95030221"
                           z3="12.59041"
                           zFract="0.74766801"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.1752"
                           xFract="0.10942586"
                           y3="1.27161"
                           yFract="0.2874472"
                           z3="14.71686"
                           zFract="0.87394497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11921"
                           xFract="0.40733149"
                           y3="3.81038"
                           yFract="0.86133577"
                           z3="8.3397"
                           zFract="0.49524415"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45164"
                           xFract="0.58482871"
                           y3="0.92797"
                           yFract="0.20976801"
                           z3="10.32143"
                           zFract="0.61292707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94623"
                           xFract="0.37251321"
                           y3="1.65693"
                           yFract="0.37454897"
                           z3="4.24981"
                           zFract="0.25237041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16271"
                           xFract="0.71361852"
                           y3="2.56789"
                           yFract="0.5804716"
                           z3="6.25226"
                           zFract="0.37128376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97951"
                           xFract="0.87490297"
                           y3="4.31218"
                           yFract="0.97476804"
                           z3="0.18453"
                           zFract="0.01095812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8360"
                           xFract="0.52078141"
                           y3="3.15967"
                           yFract="0.71424309"
                           z3="2.1454"
                           zFract="0.12740228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.95389"
                           xFract="0.40081441"
                           y3="1.89406"
                           yFract="0.42815217"
                           z3="12.65555"
                           zFract="0.75153628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.50561"
                           xFract="0.10960189"
                           y3="3.5775"
                           yFract="0.80869297"
                           z3="14.77094"
                           zFract="0.87715645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02017"
                           xFract="0.38297906"
                           y3="1.62146"
                           yFract="0.366531"
                           z3="8.42353"
                           zFract="0.50022231"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.02076"
                           xFract="0.5378248"
                           y3="2.99045"
                           yFract="0.67599097"
                           z3="10.38432"
                           zFract="0.61666172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9s11;s5s14s16;s6s14;s7s10s16;s15;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s3;s1s3s4s12s17s20s25s27;s6s21s22;s14s21s22;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.389">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1385"
                           xFract="0.8567645"
                           y3="3.87632"
                           yFract="0.87624199"
                           z3="4.22476"
                           zFract="0.25088285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93772"
                           xFract="0.23368903"
                           y3="0.44341"
                           yFract="0.10023297"
                           z3="6.26912"
                           zFract="0.37228498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60821"
                           xFract="0.36606891"
                           y3="2.18538"
                           yFract="0.49400494"
                           z3="0.00101"
                           zFract="0.00005998"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37031"
                           xFract="0.0480171"
                           y3="1.06623"
                           yFract="0.24102104"
                           z3="2.16197"
                           zFract="0.12838627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.3904"
                           xFract="0.93870687"
                           y3="4.16501"
                           yFract="0.94150038"
                           z3="12.74179"
                           zFract="0.75665755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.2784"
                           xFract="0.59307391"
                           y3="1.30098"
                           yFract="0.29408683"
                           z3="14.71947"
                           zFract="0.87409996"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.29135"
                           xFract="0.88143713"
                           y3="3.82987"
                           yFract="0.86574201"
                           z3="8.43634"
                           zFract="0.50098301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24524"
                           xFract="0.05383644"
                           y3="0.90109"
                           yFract="0.2036912"
                           z3="10.36374"
                           zFract="0.6154396"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54857"
                           xFract="0.89708139"
                           y3="1.79072"
                           yFract="0.40479275"
                           z3="4.26544"
                           zFract="0.25329859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.47472"
                           xFract="0.19718277"
                           y3="2.56683"
                           yFract="0.58023141"
                           z3="6.36074"
                           zFract="0.37772573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.00514"
                           xFract="0.39415547"
                           y3="0.01433"
                           yFract="0.00323974"
                           z3="0.03377"
                           zFract="0.0020054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56622"
                           xFract="0.06942154"
                           y3="3.32698"
                           yFract="0.75206295"
                           z3="2.19171"
                           zFract="0.13015235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.63273"
                           xFract="0.91420911"
                           y3="1.79649"
                           yFract="0.40609708"
                           z3="12.65964"
                           zFract="0.75177916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.07275"
                           xFract="0.62270091"
                           y3="3.65135"
                           yFract="0.82538732"
                           z3="14.77723"
                           zFract="0.87752998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64171"
                           xFract="0.90868261"
                           y3="1.73204"
                           yFract="0.39152817"
                           z3="8.28583"
                           zFract="0.49204514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.38854"
                           xFract="0.078129"
                           y3="3.09627"
                           yFract="0.69991104"
                           z3="10.51431"
                           zFract="0.62438104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.41983"
                           xFract="0.35609518"
                           y3="3.87775"
                           yFract="0.87656468"
                           z3="4.36015"
                           zFract="0.25892284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39467"
                           xFract="0.70455533"
                           y3="0.35389"
                           yFract="0.07999753"
                           z3="6.17856"
                           zFract="0.36690717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15675"
                           xFract="0.86611244"
                           y3="2.19537"
                           yFract="0.49626374"
                           z3="16.80885"
                           zFract="0.99817555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24993"
                           xFract="0.56055417"
                           y3="1.06257"
                           yFract="0.24019428"
                           z3="2.1686"
                           zFract="0.12877999"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.13107"
                           xFract="0.45004231"
                           y3="4.20881"
                           yFract="0.9514008"
                           z3="12.60045"
                           zFract="0.74826423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17401"
                           xFract="0.11023638"
                           y3="1.27672"
                           yFract="0.28860231"
                           z3="14.70977"
                           zFract="0.87352394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11998"
                           xFract="0.4069287"
                           y3="3.80815"
                           yFract="0.86083168"
                           z3="8.35351"
                           zFract="0.49606424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.45079"
                           xFract="0.58410962"
                           y3="0.92308"
                           yFract="0.20866263"
                           z3="10.33031"
                           zFract="0.61345439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93949"
                           xFract="0.37143676"
                           y3="1.65908"
                           yFract="0.37503498"
                           z3="4.26058"
                           zFract="0.25300998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16545"
                           xFract="0.71281331"
                           y3="2.55602"
                           yFract="0.57778839"
                           z3="6.25529"
                           zFract="0.3714637"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97968"
                           xFract="0.87475767"
                           y3="4.3106"
                           yFract="0.97441088"
                           z3="0.17744"
                           zFract="0.01053708"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83924"
                           xFract="0.52135804"
                           y3="3.15916"
                           yFract="0.7141278"
                           z3="2.14668"
                           zFract="0.12747829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94501"
                           xFract="0.3979842"
                           y3="1.8844"
                           yFract="0.42596853"
                           z3="12.66059"
                           zFract="0.75183558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.49906"
                           xFract="0.11082538"
                           y3="3.57698"
                           yFract="0.80857543"
                           z3="14.76593"
                           zFract="0.87685894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00412"
                           xFract="0.38014672"
                           y3="1.6242"
                           yFract="0.36715037"
                           z3="8.4252"
                           zFract="0.50032148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0296"
                           xFract="0.53888739"
                           y3="2.98454"
                           yFract="0.67465502"
                           z3="10.3848"
                           zFract="0.61669022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;s6;s4s9s11;s5s14s16;s6s14;s7s10s16;s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s3;s1s3s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.390">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14234"
                           xFract="0.85777054"
                           y3="3.87857"
                           yFract="0.87675061"
                           z3="4.21124"
                           zFract="0.25007998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95049"
                           xFract="0.23536386"
                           y3="0.43611"
                           yFract="0.09858281"
                           z3="6.27116"
                           zFract="0.37240612"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60065"
                           xFract="0.36451999"
                           y3="2.18477"
                           yFract="0.49386704"
                           z3="16.83204"
                           zFract="0.99955267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36786"
                           xFract="0.04843117"
                           y3="1.06565"
                           yFract="0.24088993"
                           z3="2.16342"
                           zFract="0.12847238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.38274"
                           xFract="0.9369417"
                           y3="4.16266"
                           yFract="0.94096916"
                           z3="12.7453"
                           zFract="0.75686599"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.28579"
                           xFract="0.59459747"
                           y3="1.30166"
                           yFract="0.29424054"
                           z3="14.70999"
                           zFract="0.873537"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28543"
                           xFract="0.88125248"
                           y3="3.83849"
                           yFract="0.86769056"
                           z3="8.43859"
                           zFract="0.50111663"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24548"
                           xFract="0.0530401"
                           y3="0.89446"
                           yFract="0.20219249"
                           z3="10.36837"
                           zFract="0.61571455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55516"
                           xFract="0.89793408"
                           y3="1.78685"
                           yFract="0.40391794"
                           z3="4.26164"
                           zFract="0.25307293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45226"
                           xFract="0.20171528"
                           y3="2.56803"
                           yFract="0.58050267"
                           z3="6.37448"
                           zFract="0.37854167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.01421"
                           xFract="0.39632212"
                           y3="0.01779"
                           yFract="0.00402187"
                           z3="0.0322"
                           zFract="0.00191216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57046"
                           xFract="0.06851803"
                           y3="3.32633"
                           yFract="0.75191602"
                           z3="2.1894"
                           zFract="0.13001517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.61517"
                           xFract="0.90915749"
                           y3="1.78221"
                           yFract="0.40286909"
                           z3="12.66133"
                           zFract="0.75187952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.0804"
                           xFract="0.62511175"
                           y3="3.65943"
                           yFract="0.82721381"
                           z3="14.7601"
                           zFract="0.87651273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6351"
                           xFract="0.90705518"
                           y3="1.72909"
                           yFract="0.39086132"
                           z3="8.27577"
                           zFract="0.49144774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39255"
                           xFract="0.07822332"
                           y3="3.10405"
                           yFract="0.7016697"
                           z3="10.51403"
                           zFract="0.62436441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42408"
                           xFract="0.35666017"
                           y3="3.89011"
                           yFract="0.87935865"
                           z3="4.3517"
                           zFract="0.25842104"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40748"
                           xFract="0.70670366"
                           y3="0.35071"
                           yFract="0.07927869"
                           z3="6.18455"
                           zFract="0.36726288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16083"
                           xFract="0.86843587"
                           y3="2.20886"
                           yFract="0.49931315"
                           z3="16.81044"
                           zFract="0.99826997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24983"
                           xFract="0.56093244"
                           y3="1.06609"
                           yFract="0.24098997"
                           z3="2.17047"
                           zFract="0.12889104"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.1529"
                           xFract="0.44618583"
                           y3="4.2125"
                           yFract="0.95223492"
                           z3="12.61019"
                           zFract="0.74884263"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17358"
                           xFract="0.11097837"
                           y3="1.28254"
                           yFract="0.28991792"
                           z3="14.70361"
                           zFract="0.87315813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12165"
                           xFract="0.40648875"
                           y3="3.80715"
                           yFract="0.86060563"
                           z3="8.36741"
                           zFract="0.49688968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44929"
                           xFract="0.58324067"
                           y3="0.91799"
                           yFract="0.20751203"
                           z3="10.33997"
                           zFract="0.61402804"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93269"
                           xFract="0.3704096"
                           y3="1.66177"
                           yFract="0.37564305"
                           z3="4.27054"
                           zFract="0.25360144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16795"
                           xFract="0.71200858"
                           y3="2.54457"
                           yFract="0.57520012"
                           z3="6.25903"
                           zFract="0.37168579"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97985"
                           xFract="0.87463724"
                           y3="4.30924"
                           yFract="0.97410345"
                           z3="0.16941"
                           zFract="0.01006023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84337"
                           xFract="0.52222646"
                           y3="3.15969"
                           yFract="0.71424761"
                           z3="2.14857"
                           zFract="0.12759053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93738"
                           xFract="0.39549137"
                           y3="1.87556"
                           yFract="0.42397025"
                           z3="12.66483"
                           zFract="0.75208736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.49226"
                           xFract="0.11198591"
                           y3="3.57547"
                           yFract="0.8082341"
                           z3="14.76087"
                           zFract="0.87655845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9889"
                           xFract="0.3774294"
                           y3="1.62652"
                           yFract="0.36767481"
                           z3="8.42581"
                           zFract="0.5003577"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.03925"
                           xFract="0.54023286"
                           y3="2.97973"
                           yFract="0.67356772"
                           z3="10.38671"
                           zFract="0.61680365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6s14;s7s10s16;s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.391">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14614"
                           xFract="0.85882752"
                           y3="3.88134"
                           yFract="0.87737676"
                           z3="4.19751"
                           zFract="0.24926464"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96218"
                           xFract="0.2366939"
                           y3="0.42763"
                           yFract="0.09666591"
                           z3="6.27425"
                           zFract="0.37258962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59329"
                           xFract="0.36296048"
                           y3="2.18372"
                           yFract="0.49362969"
                           z3="16.82329"
                           zFract="0.99903306"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3654"
                           xFract="0.04884154"
                           y3="1.06502"
                           yFract="0.24074752"
                           z3="2.16533"
                           zFract="0.1285858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.37512"
                           xFract="0.9350363"
                           y3="4.1590"
                           yFract="0.94014181"
                           z3="12.7474"
                           zFract="0.7569907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.29332"
                           xFract="0.59622303"
                           y3="1.3030"
                           yFract="0.29454345"
                           z3="14.70061"
                           zFract="0.87297998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28036"
                           xFract="0.88124666"
                           y3="3.84722"
                           yFract="0.86966397"
                           z3="8.44013"
                           zFract="0.50120808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2454"
                           xFract="0.05224198"
                           y3="0.88726"
                           yFract="0.20056493"
                           z3="10.3743"
                           zFract="0.61606669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56101"
                           xFract="0.89857521"
                           y3="1.78239"
                           yFract="0.40290976"
                           z3="4.25724"
                           zFract="0.25281164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42899"
                           xFract="0.20638149"
                           y3="2.56901"
                           yFract="0.58072421"
                           z3="6.38718"
                           zFract="0.37929584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.02292"
                           xFract="0.39835049"
                           y3="0.02065"
                           yFract="0.00466838"
                           z3="0.03053"
                           zFract="0.00181299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57545"
                           xFract="0.06745413"
                           y3="3.32556"
                           yFract="0.75174196"
                           z3="2.18672"
                           zFract="0.12985602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.59736"
                           xFract="0.90425132"
                           y3="1.76965"
                           yFract="0.4000299"
                           z3="12.66249"
                           zFract="0.75194841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.08755"
                           xFract="0.62728795"
                           y3="3.6663"
                           yFract="0.82876677"
                           z3="14.74335"
                           zFract="0.87551805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62752"
                           xFract="0.90515536"
                           y3="1.72541"
                           yFract="0.39002946"
                           z3="8.26669"
                           zFract="0.49090853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.39727"
                           xFract="0.07823855"
                           y3="3.11236"
                           yFract="0.70354818"
                           z3="10.51392"
                           zFract="0.62435788"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42767"
                           xFract="0.357412"
                           y3="3.90298"
                           yFract="0.88226791"
                           z3="4.34197"
                           zFract="0.25784324"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42107"
                           xFract="0.7089606"
                           y3="0.34714"
                           yFract="0.0784717"
                           z3="6.19162"
                           zFract="0.36768272"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16555"
                           xFract="0.87082921"
                           y3="2.22186"
                           yFract="0.5022518"
                           z3="16.81237"
                           zFract="0.99838458"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24973"
                           xFract="0.56134349"
                           y3="1.0699"
                           yFract="0.24185122"
                           z3="2.17266"
                           zFract="0.12902109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.17535"
                           xFract="0.44205765"
                           y3="4.21486"
                           yFract="0.95276839"
                           z3="12.61954"
                           zFract="0.74939787"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17387"
                           xFract="0.111654"
                           y3="1.28902"
                           yFract="0.29138273"
                           z3="14.69844"
                           zFract="0.87285112"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12426"
                           xFract="0.40601058"
                           y3="3.80744"
                           yFract="0.86067118"
                           z3="8.38134"
                           zFract="0.4977169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44718"
                           xFract="0.58223535"
                           y3="0.91275"
                           yFract="0.20632753"
                           z3="10.3503"
                           zFract="0.61464148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9259"
                           xFract="0.36944995"
                           y3="1.66504"
                           yFract="0.37638223"
                           z3="4.27965"
                           zFract="0.25414243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17035"
                           xFract="0.71124644"
                           y3="2.53367"
                           yFract="0.57273618"
                           z3="6.26337"
                           zFract="0.37194352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98001"
                           xFract="0.87454876"
                           y3="4.30818"
                           yFract="0.97386384"
                           z3="0.1605"
                           zFract="0.00953112"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84833"
                           xFract="0.52337038"
                           y3="3.16122"
                           yFract="0.71459347"
                           z3="2.15098"
                           zFract="0.12773364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93094"
                           xFract="0.39333662"
                           y3="1.86765"
                           yFract="0.42218219"
                           z3="12.66818"
                           zFract="0.7522863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.48521"
                           xFract="0.11308914"
                           y3="3.57302"
                           yFract="0.80768028"
                           z3="14.75582"
                           zFract="0.87625857"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.97465"
                           xFract="0.37485111"
                           y3="1.62839"
                           yFract="0.36809752"
                           z3="8.42541"
                           zFract="0.50033395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.04962"
                           xFract="0.54184023"
                           y3="2.97599"
                           yFract="0.6727223"
                           z3="10.39008"
                           zFract="0.61700377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6;s7s10s16;s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.392">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14986"
                           xFract="0.85991745"
                           y3="3.88454"
                           yFract="0.87810012"
                           z3="4.18377"
                           zFract="0.2484487"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97278"
                           xFract="0.23767831"
                           y3="0.41798"
                           yFract="0.09448453"
                           z3="6.27837"
                           zFract="0.37283428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58622"
                           xFract="0.36141367"
                           y3="2.18228"
                           yFract="0.49330418"
                           z3="16.8144"
                           zFract="0.99850513"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36291"
                           xFract="0.04925214"
                           y3="1.06434"
                           yFract="0.24059381"
                           z3="2.16758"
                           zFract="0.12871942"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.36755"
                           xFract="0.93299036"
                           y3="4.15401"
                           yFract="0.93901382"
                           z3="12.7480"
                           zFract="0.75702633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3009"
                           xFract="0.59793298"
                           y3="1.3050"
                           yFract="0.29499555"
                           z3="14.69152"
                           zFract="0.87244018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27614"
                           xFract="0.88140724"
                           y3="3.85595"
                           yFract="0.87163739"
                           z3="8.44089"
                           zFract="0.50125321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24502"
                           xFract="0.05145512"
                           y3="0.87964"
                           yFract="0.19884243"
                           z3="10.3815"
                           zFract="0.61649426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56609"
                           xFract="0.89901248"
                           y3="1.77746"
                           yFract="0.40179534"
                           z3="4.25239"
                           zFract="0.25252363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40505"
                           xFract="0.21115626"
                           y3="2.56979"
                           yFract="0.58090053"
                           z3="6.39866"
                           zFract="0.37997757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.03124"
                           xFract="0.4002426"
                           y3="0.02298"
                           yFract="0.00519507"
                           z3="0.02877"
                           zFract="0.00170848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58107"
                           xFract="0.06625673"
                           y3="3.3247"
                           yFract="0.75154756"
                           z3="2.18367"
                           zFract="0.1296749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.57947"
                           xFract="0.89953633"
                           y3="1.75892"
                           yFract="0.39760438"
                           z3="12.66302"
                           zFract="0.75197988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.09414"
                           xFract="0.62920872"
                           y3="3.67188"
                           yFract="0.83002813"
                           z3="14.72713"
                           zFract="0.87455484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61892"
                           xFract="0.90298238"
                           y3="1.72108"
                           yFract="0.38905066"
                           z3="8.25874"
                           zFract="0.49043643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40259"
                           xFract="0.0781804"
                           y3="3.12106"
                           yFract="0.70551481"
                           z3="10.51401"
                           zFract="0.62436322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43055"
                           xFract="0.35834465"
                           y3="3.91622"
                           yFract="0.88526081"
                           z3="4.33113"
                           zFract="0.25719952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4354"
                           xFract="0.71131607"
                           y3="0.34316"
                           yFract="0.07757202"
                           z3="6.1996"
                           zFract="0.36815661"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17083"
                           xFract="0.87326097"
                           y3="2.23423"
                           yFract="0.50504804"
                           z3="16.8146"
                           zFract="0.99851701"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24963"
                           xFract="0.5617828"
                           y3="1.07396"
                           yFract="0.24276898"
                           z3="2.17515"
                           zFract="0.12916895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.19835"
                           xFract="0.43765452"
                           y3="4.21574"
                           yFract="0.95296731"
                           z3="12.62843"
                           zFract="0.74992579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17483"
                           xFract="0.11226741"
                           y3="1.29611"
                           yFract="0.29298542"
                           z3="14.69429"
                           zFract="0.87260467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12787"
                           xFract="0.40548358"
                           y3="3.80903"
                           yFract="0.8610306"
                           z3="8.39526"
                           zFract="0.49854352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44452"
                           xFract="0.58111333"
                           y3="0.90743"
                           yFract="0.20512495"
                           z3="10.36122"
                           zFract="0.61528995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91918"
                           xFract="0.36857408"
                           y3="1.66893"
                           yFract="0.37726156"
                           z3="4.28786"
                           zFract="0.25462997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17278"
                           xFract="0.71056365"
                           y3="2.52342"
                           yFract="0.57041917"
                           z3="6.26822"
                           zFract="0.37223153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98016"
                           xFract="0.874499"
                           y3="4.30748"
                           yFract="0.97370561"
                           z3="0.1508"
                           zFract="0.0089551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85399"
                           xFract="0.5247621"
                           y3="3.16373"
                           yFract="0.71516085"
                           z3="2.15382"
                           zFract="0.12790229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.92562"
                           xFract="0.39151867"
                           y3="1.86078"
                           yFract="0.42062923"
                           z3="12.67055"
                           zFract="0.75242704"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.47795"
                           xFract="0.11413402"
                           y3="3.56969"
                           yFract="0.80692753"
                           z3="14.75082"
                           zFract="0.87596165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.96145"
                           xFract="0.37242525"
                           y3="1.62979"
                           yFract="0.36841398"
                           z3="8.42407"
                           zFract="0.50025437"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.06058"
                           xFract="0.54368178"
                           y3="2.9733"
                           yFract="0.67211423"
                           z3="10.39494"
                           zFract="0.61729238"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
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                     <bond atomRefs2="a5 a13" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
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                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6;s7s10s16;s8s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.393">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15346"
                           xFract="0.86102344"
                           y3="3.88809"
                           yFract="0.8789026"
                           z3="4.17022"
                           zFract="0.24764405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98229"
                           xFract="0.23831371"
                           y3="0.40713"
                           yFract="0.09203189"
                           z3="6.28351"
                           zFract="0.37313951"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57955"
                           xFract="0.35990673"
                           y3="2.1805"
                           yFract="0.49290181"
                           z3="16.80548"
                           zFract="0.99797543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36039"
                           xFract="0.04966409"
                           y3="1.06362"
                           yFract="0.24043105"
                           z3="2.17005"
                           zFract="0.12886609"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.36002"
                           xFract="0.93080646"
                           y3="4.14773"
                           yFract="0.93759423"
                           z3="12.74706"
                           zFract="0.7569705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.30842"
                           xFract="0.59970804"
                           y3="1.30768"
                           yFract="0.29560137"
                           z3="14.68291"
                           zFract="0.87192888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27276"
                           xFract="0.88172096"
                           y3="3.86458"
                           yFract="0.8735882"
                           z3="8.44086"
                           zFract="0.50125143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24439"
                           xFract="0.05068668"
                           y3="0.87175"
                           yFract="0.1970589"
                           z3="10.38995"
                           zFract="0.61699605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57038"
                           xFract="0.89925554"
                           y3="1.77218"
                           yFract="0.4006018"
                           z3="4.24724"
                           zFract="0.2522178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.38062"
                           xFract="0.21600548"
                           y3="2.57038"
                           yFract="0.58103391"
                           z3="6.40874"
                           zFract="0.38057616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.03913"
                           xFract="0.40199515"
                           y3="0.02482"
                           yFract="0.00561101"
                           z3="0.0269"
                           zFract="0.00159743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5872"
                           xFract="0.06495045"
                           y3="3.32376"
                           yFract="0.75133507"
                           z3="2.18024"
                           zFract="0.12947122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.56167"
                           xFract="0.89505483"
                           y3="1.7501"
                           yFract="0.39561061"
                           z3="12.66282"
                           zFract="0.751968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.10012"
                           xFract="0.63085862"
                           y3="3.67612"
                           yFract="0.83098658"
                           z3="14.71158"
                           zFract="0.87363142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60929"
                           xFract="0.9005456"
                           y3="1.7162"
                           yFract="0.38794753"
                           z3="8.25203"
                           zFract="0.49003796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.40844"
                           xFract="0.07804223"
                           y3="3.12997"
                           yFract="0.70752891"
                           z3="10.5143"
                           zFract="0.62438044"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43267"
                           xFract="0.35945434"
                           y3="3.92971"
                           yFract="0.88831023"
                           z3="4.31934"
                           zFract="0.25649938"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45042"
                           xFract="0.71376028"
                           y3="0.33877"
                           yFract="0.07657967"
                           z3="6.20833"
                           zFract="0.36867503"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1766"
                           xFract="0.87570501"
                           y3="2.24586"
                           yFract="0.507677"
                           z3="16.81705"
                           zFract="0.9986625"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24949"
                           xFract="0.56223914"
                           y3="1.07824"
                           yFract="0.24373648"
                           z3="2.17788"
                           zFract="0.12933107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.22179"
                           xFract="0.43298667"
                           y3="4.21504"
                           yFract="0.95280907"
                           z3="12.63677"
                           zFract="0.75042105"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.17643"
                           xFract="0.11281544"
                           y3="1.30373"
                           yFract="0.29470792"
                           z3="14.69117"
                           zFract="0.87241939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13248"
                           xFract="0.40490436"
                           y3="3.81189"
                           yFract="0.8616771"
                           z3="8.40915"
                           zFract="0.49936837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.44134"
                           xFract="0.57988724"
                           y3="0.90209"
                           yFract="0.20391784"
                           z3="10.37267"
                           zFract="0.6159699"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91258"
                           xFract="0.36779516"
                           y3="1.67347"
                           yFract="0.37828783"
                           z3="4.29518"
                           zFract="0.25506466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17535"
                           xFract="0.70999076"
                           y3="2.5139"
                           yFract="0.56826718"
                           z3="6.27347"
                           zFract="0.3725433"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98031"
                           xFract="0.87449785"
                           y3="4.30721"
                           yFract="0.97364457"
                           z3="0.14036"
                           zFract="0.00833513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86026"
                           xFract="0.52637835"
                           y3="3.16717"
                           yFract="0.71593847"
                           z3="2.15695"
                           zFract="0.12808817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.92133"
                           xFract="0.39002894"
                           y3="1.85503"
                           yFract="0.41932944"
                           z3="12.67187"
                           zFract="0.75250543"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.47054"
                           xFract="0.11511897"
                           y3="3.56557"
                           yFract="0.80599621"
                           z3="14.74594"
                           zFract="0.87567185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9494"
                           xFract="0.3701714"
                           y3="1.63072"
                           yFract="0.36862421"
                           z3="8.42188"
                           zFract="0.50012432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.07201"
                           xFract="0.54572836"
                           y3="2.97161"
                           yFract="0.6717322"
                           z3="10.40125"
                           zFract="0.61766709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.394">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15692"
                           xFract="0.86213254"
                           y3="3.89191"
                           yFract="0.87976611"
                           z3="4.15706"
                           zFract="0.24686256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99075"
                           xFract="0.23861132"
                           y3="0.39511"
                           yFract="0.08931477"
                           z3="6.28959"
                           zFract="0.37350057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57337"
                           xFract="0.35846407"
                           y3="2.17844"
                           yFract="0.49243614"
                           z3="16.79662"
                           zFract="0.99744929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35785"
                           xFract="0.05007996"
                           y3="1.0629"
                           yFract="0.2402683"
                           z3="2.17263"
                           zFract="0.12901931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.35251"
                           xFract="0.92848744"
                           y3="4.14022"
                           yFract="0.93589659"
                           z3="12.74451"
                           zFract="0.75681908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.31581"
                           xFract="0.60153111"
                           y3="1.31101"
                           yFract="0.29635411"
                           z3="14.67496"
                           zFract="0.87145678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2702"
                           xFract="0.88217261"
                           y3="3.87301"
                           yFract="0.8754938"
                           z3="8.44002"
                           zFract="0.50120155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24354"
                           xFract="0.04995001"
                           y3="0.86376"
                           yFract="0.19525276"
                           z3="10.39956"
                           zFract="0.61756673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57384"
                           xFract="0.89930786"
                           y3="1.76665"
                           yFract="0.39935174"
                           z3="4.24194"
                           zFract="0.25190306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35587"
                           xFract="0.220897"
                           y3="2.57079"
                           yFract="0.58112659"
                           z3="6.41734"
                           zFract="0.38108686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04656"
                           xFract="0.40361244"
                           y3="0.02626"
                           yFract="0.00593652"
                           z3="0.02492"
                           zFract="0.00147985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59371"
                           xFract="0.06356187"
                           y3="3.32275"
                           yFract="0.75110676"
                           z3="2.17643"
                           zFract="0.12924496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.54412"
                           xFract="0.89084155"
                           y3="1.74322"
                           yFract="0.39405539"
                           z3="12.6618"
                           zFract="0.75190743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.10547"
                           xFract="0.63222922"
                           y3="3.67898"
                           yFract="0.83163309"
                           z3="14.69687"
                           zFract="0.87275788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59865"
                           xFract="0.89785911"
                           y3="1.71086"
                           yFract="0.38674043"
                           z3="8.24666"
                           zFract="0.48971907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.41472"
                           xFract="0.07782666"
                           y3="3.13894"
                           yFract="0.70955658"
                           z3="10.51482"
                           zFract="0.62441132"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43399"
                           xFract="0.3607342"
                           y3="3.94332"
                           yFract="0.89138676"
                           z3="4.30679"
                           zFract="0.25575411"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4661"
                           xFract="0.71628735"
                           y3="0.33397"
                           yFract="0.07549463"
                           z3="6.21764"
                           zFract="0.36922789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18276"
                           xFract="0.8781282"
                           y3="2.25663"
                           yFract="0.51011156"
                           z3="16.81966"
                           zFract="0.99881749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24933"
                           xFract="0.56270965"
                           y3="1.08268"
                           yFract="0.24474014"
                           z3="2.18083"
                           zFract="0.12950625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.24556"
                           xFract="0.42806435"
                           y3="4.21266"
                           yFract="0.95227107"
                           z3="12.64449"
                           zFract="0.75087949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.1786"
                           xFract="0.11330274"
                           y3="1.3118"
                           yFract="0.29653214"
                           z3="14.68905"
                           zFract="0.8722935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1381"
                           xFract="0.4042653"
                           y3="3.81597"
                           yFract="0.86259938"
                           z3="8.42294"
                           zFract="0.50018727"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43771"
                           xFract="0.57857871"
                           y3="0.8968"
                           yFract="0.20272204"
                           z3="10.38455"
                           zFract="0.61667538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.90617"
                           xFract="0.36712804"
                           y3="1.67867"
                           yFract="0.37946329"
                           z3="4.30162"
                           zFract="0.2554471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17818"
                           xFract="0.70955694"
                           y3="2.50516"
                           yFract="0.5662915"
                           z3="6.27904"
                           zFract="0.37287406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98045"
                           xFract="0.87454786"
                           y3="4.30741"
                           yFract="0.97368978"
                           z3="0.12928"
                           zFract="0.00767715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86701"
                           xFract="0.5281869"
                           y3="3.17148"
                           yFract="0.71691274"
                           z3="2.16028"
                           zFract="0.12828591"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91796"
                           xFract="0.38885156"
                           y3="1.85045"
                           yFract="0.41829413"
                           z3="12.6721"
                           zFract="0.75251909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.46304"
                           xFract="0.1160413"
                           y3="3.56074"
                           yFract="0.80490439"
                           z3="14.74123"
                           zFract="0.87539215"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.93855"
                           xFract="0.36810386"
                           y3="1.63122"
                           yFract="0.36873723"
                           z3="8.41899"
                           zFract="0.4999527"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0838"
                           xFract="0.54795165"
                           y3="2.97086"
                           yFract="0.67156267"
                           z3="10.40895"
                           zFract="0.61812435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.395">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16023"
                           xFract="0.86323376"
                           y3="3.89592"
                           yFract="0.88067257"
                           z3="4.14448"
                           zFract="0.24611551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9982"
                           xFract="0.23858236"
                           y3="0.38195"
                           yFract="0.08633996"
                           z3="6.29653"
                           zFract="0.37391269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56779"
                           xFract="0.35711175"
                           y3="2.17614"
                           yFract="0.49191623"
                           z3="16.78794"
                           zFract="0.99693384"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35526"
                           xFract="0.05050787"
                           y3="1.0622"
                           yFract="0.24011006"
                           z3="2.1752"
                           zFract="0.12917192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.34502"
                           xFract="0.92604237"
                           y3="4.13156"
                           yFract="0.933939"
                           z3="12.74034"
                           zFract="0.75657144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.32294"
                           xFract="0.6033745"
                           y3="1.31497"
                           yFract="0.29724927"
                           z3="14.66784"
                           zFract="0.87103397"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26843"
                           xFract="0.88274613"
                           y3="3.88115"
                           yFract="0.87733384"
                           z3="8.43837"
                           zFract="0.50110356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24249"
                           xFract="0.04925701"
                           y3="0.85581"
                           yFract="0.19345566"
                           z3="10.41028"
                           zFract="0.61820333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57644"
                           xFract="0.89917712"
                           y3="1.76099"
                           yFract="0.3980723"
                           z3="4.23661"
                           zFract="0.25158655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3310"
                           xFract="0.22579279"
                           y3="2.57103"
                           yFract="0.58118085"
                           z3="6.42438"
                           zFract="0.38150493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05352"
                           xFract="0.40509477"
                           y3="0.02732"
                           yFract="0.00617613"
                           z3="0.02284"
                           zFract="0.00135633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60047"
                           xFract="0.06212095"
                           y3="3.32171"
                           yFract="0.75087166"
                           z3="2.17224"
                           zFract="0.12899615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.52698"
                           xFract="0.88692667"
                           y3="1.73827"
                           yFract="0.39293644"
                           z3="12.65989"
                           zFract="0.75179401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11013"
                           xFract="0.63330537"
                           y3="3.68043"
                           yFract="0.83196086"
                           z3="14.6831"
                           zFract="0.87194017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58705"
                           xFract="0.89494852"
                           y3="1.7052"
                           yFract="0.38546098"
                           z3="8.24269"
                           zFract="0.48948332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42133"
                           xFract="0.07753632"
                           y3="3.14782"
                           yFract="0.7115639"
                           z3="10.51556"
                           zFract="0.62445527"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.4345"
                           xFract="0.36217376"
                           y3="3.95694"
                           yFract="0.89446556"
                           z3="4.29364"
                           zFract="0.25497321"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48235"
                           xFract="0.71887966"
                           y3="0.32876"
                           yFract="0.07431691"
                           z3="6.22737"
                           zFract="0.3698057"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18923"
                           xFract="0.88050132"
                           y3="2.26642"
                           yFract="0.51232458"
                           z3="16.82236"
                           zFract="0.99897783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2491"
                           xFract="0.56318002"
                           y3="1.08724"
                           yFract="0.24577093"
                           z3="2.18392"
                           zFract="0.12968975"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.26953"
                           xFract="0.42291072"
                           y3="4.20858"
                           yFract="0.95134878"
                           z3="12.65153"
                           zFract="0.75129756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.18131"
                           xFract="0.11372163"
                           y3="1.3202"
                           yFract="0.29843096"
                           z3="14.68788"
                           zFract="0.87222402"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14471"
                           xFract="0.40356242"
                           y3="3.8212"
                           yFract="0.86378162"
                           z3="8.4366"
                           zFract="0.50099845"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.43368"
                           xFract="0.57720431"
                           y3="0.89162"
                           yFract="0.2015511"
                           z3="10.39681"
                           zFract="0.61740343"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9000"
                           xFract="0.3665825"
                           y3="1.68453"
                           yFract="0.38078794"
                           z3="4.30721"
                           zFract="0.25577905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.18138"
                           xFract="0.70928709"
                           y3="2.49723"
                           yFract="0.56449893"
                           z3="6.28481"
                           zFract="0.37321671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98058"
                           xFract="0.87465582"
                           y3="4.30814"
                           yFract="0.9738548"
                           z3="0.11763"
                           zFract="0.00698533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87414"
                           xFract="0.53016026"
                           y3="3.17659"
                           yFract="0.71806786"
                           z3="2.16367"
                           zFract="0.12848723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9154"
                           xFract="0.38796499"
                           y3="1.84704"
                           yFract="0.4175233"
                           z3="12.67121"
                           zFract="0.75246623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.45551"
                           xFract="0.11690281"
                           y3="3.55532"
                           yFract="0.8036792"
                           z3="14.73674"
                           zFract="0.87512552"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92894"
                           xFract="0.366235"
                           y3="1.63133"
                           yFract="0.36876209"
                           z3="8.41554"
                           zFract="0.49974783"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.09582"
                           xFract="0.55032057"
                           y3="2.9710"
                           yFract="0.67159432"
                           z3="10.41795"
                           zFract="0.6186588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.396">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16337"
                           xFract="0.86431638"
                           y3="3.90006"
                           yFract="0.88160842"
                           z3="4.13267"
                           zFract="0.24541418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0047"
                           xFract="0.23824535"
                           y3="0.36771"
                           yFract="0.08312101"
                           z3="6.30421"
                           zFract="0.37436876"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56291"
                           xFract="0.35587725"
                           y3="2.17367"
                           yFract="0.49135788"
                           z3="16.77956"
                           zFract="0.9964362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35263"
                           xFract="0.05095039"
                           y3="1.06156"
                           yFract="0.23996539"
                           z3="2.17763"
                           zFract="0.12931623"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.33751"
                           xFract="0.92347583"
                           y3="4.12186"
                           yFract="0.93174631"
                           z3="12.73454"
                           zFract="0.75622702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.32973"
                           xFract="0.605218"
                           y3="1.31952"
                           yFract="0.2982778"
                           z3="14.6617"
                           zFract="0.87066935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26737"
                           xFract="0.88341456"
                           y3="3.8889"
                           yFract="0.87908573"
                           z3="8.43595"
                           zFract="0.50095985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24127"
                           xFract="0.04862103"
                           y3="0.84807"
                           yFract="0.19170604"
                           z3="10.4220"
                           zFract="0.61889931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57815"
                           xFract="0.89887216"
                           y3="1.75533"
                           yFract="0.39679286"
                           z3="4.2314"
                           zFract="0.25127716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30622"
                           xFract="0.23065063"
                           y3="2.57109"
                           yFract="0.58119442"
                           z3="6.42987"
                           zFract="0.38183094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05996"
                           xFract="0.40644252"
                           y3="0.02809"
                           yFract="0.00635019"
                           z3="0.02067"
                           zFract="0.00122747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60734"
                           xFract="0.06065737"
                           y3="3.32066"
                           yFract="0.75063431"
                           z3="2.16766"
                           zFract="0.12872417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.51042"
                           xFract="0.88334007"
                           y3="1.73522"
                           yFract="0.39224698"
                           z3="12.65702"
                           zFract="0.75162358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11409"
                           xFract="0.63408738"
                           y3="3.68049"
                           yFract="0.83197443"
                           z3="14.6704"
                           zFract="0.87118599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57459"
                           xFract="0.89184583"
                           y3="1.69933"
                           yFract="0.38413407"
                           z3="8.24016"
                           zFract="0.48933308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.42817"
                           xFract="0.07717269"
                           y3="3.15645"
                           yFract="0.71351471"
                           z3="10.51654"
                           zFract="0.62451346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43419"
                           xFract="0.36376255"
                           y3="3.97046"
                           yFract="0.89752176"
                           z3="4.28005"
                           zFract="0.25416618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49911"
                           xFract="0.72153"
                           y3="0.32318"
                           yFract="0.07305556"
                           z3="6.23734"
                           zFract="0.37039775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19592"
                           xFract="0.88279769"
                           y3="2.27515"
                           yFract="0.514298"
                           z3="16.8251"
                           zFract="0.99914054"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24881"
                           xFract="0.56364768"
                           y3="1.09188"
                           yFract="0.2468198"
                           z3="2.18711"
                           zFract="0.12987918"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29353"
                           xFract="0.41755569"
                           y3="4.20277"
                           yFract="0.95003543"
                           z3="12.65781"
                           zFract="0.75167049"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.18449"
                           xFract="0.11407225"
                           y3="1.32881"
                           yFract="0.30037725"
                           z3="14.68755"
                           zFract="0.87220442"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15227"
                           xFract="0.40278997"
                           y3="3.82746"
                           yFract="0.86519669"
                           z3="8.45005"
                           zFract="0.50179717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4293"
                           xFract="0.5757806"
                           y3="0.88661"
                           yFract="0.20041859"
                           z3="10.40939"
                           zFract="0.61815048"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89414"
                           xFract="0.36616998"
                           y3="1.69103"
                           yFract="0.38225726"
                           z3="4.3120"
                           zFract="0.2560635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.18504"
                           xFract="0.70919886"
                           y3="2.49011"
                           yFract="0.56288945"
                           z3="6.29067"
                           zFract="0.3735647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9807"
                           xFract="0.87482285"
                           y3="4.30941"
                           yFract="0.97414188"
                           z3="0.10549"
                           zFract="0.00626441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88151"
                           xFract="0.53226312"
                           y3="3.18243"
                           yFract="0.71938799"
                           z3="2.1670"
                           zFract="0.12868497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91352"
                           xFract="0.38734603"
                           y3="1.84482"
                           yFract="0.41702147"
                           z3="12.66923"
                           zFract="0.75234865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.44804"
                           xFract="0.11769719"
                           y3="3.54941"
                           yFract="0.80234325"
                           z3="14.73255"
                           zFract="0.8748767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92058"
                           xFract="0.3645758"
                           y3="1.63113"
                           yFract="0.36871688"
                           z3="8.41171"
                           zFract="0.49952039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10794"
                           xFract="0.55280287"
                           y3="2.97197"
                           yFract="0.67181359"
                           z3="10.42813"
                           zFract="0.61926333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.397">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16635"
                           xFract="0.86537334"
                           y3="3.90425"
                           yFract="0.88255557"
                           z3="4.12181"
                           zFract="0.24476927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01034"
                           xFract="0.23762809"
                           y3="0.35248"
                           yFract="0.07967827"
                           z3="6.31248"
                           zFract="0.37485986"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55883"
                           xFract="0.35478692"
                           y3="2.17109"
                           yFract="0.49077467"
                           z3="16.7716"
                           zFract="0.9959635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34995"
                           xFract="0.05141401"
                           y3="1.06102"
                           yFract="0.23984333"
                           z3="2.1798"
                           zFract="0.12944509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.32999"
                           xFract="0.92080561"
                           y3="4.11126"
                           yFract="0.92935018"
                           z3="12.72716"
                           zFract="0.75578876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.33608"
                           xFract="0.60703415"
                           y3="1.32459"
                           yFract="0.29942387"
                           z3="14.65667"
                           zFract="0.87037065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26697"
                           xFract="0.88415908"
                           y3="3.89618"
                           yFract="0.88073137"
                           z3="8.43279"
                           zFract="0.5007722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23993"
                           xFract="0.04805036"
                           y3="0.8407"
                           yFract="0.19004005"
                           z3="10.43459"
                           zFract="0.61964695"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57897"
                           xFract="0.89840427"
                           y3="1.74977"
                           yFract="0.39553602"
                           z3="4.22641"
                           zFract="0.25098083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28173"
                           xFract="0.23543134"
                           y3="2.57097"
                           yFract="0.5811673"
                           z3="6.43383"
                           zFract="0.3820661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.06587"
                           xFract="0.40765826"
                           y3="0.02861"
                           yFract="0.00646774"
                           z3="0.01842"
                           zFract="0.00109385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61419"
                           xFract="0.0591977"
                           y3="3.31961"
                           yFract="0.75039696"
                           z3="2.16272"
                           zFract="0.12843081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.49458"
                           xFract="0.88009788"
                           y3="1.73397"
                           yFract="0.39196441"
                           z3="12.65314"
                           zFract="0.75139317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11731"
                           xFract="0.63456855"
                           y3="3.67917"
                           yFract="0.83167604"
                           z3="14.65886"
                           zFract="0.8705007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56137"
                           xFract="0.88858758"
                           y3="1.6934"
                           yFract="0.38279359"
                           z3="8.23911"
                           zFract="0.48927072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.43515"
                           xFract="0.07673419"
                           y3="3.16466"
                           yFract="0.71537057"
                           z3="10.51776"
                           zFract="0.62458591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43308"
                           xFract="0.36548534"
                           y3="3.98378"
                           yFract="0.90053274"
                           z3="4.26621"
                           zFract="0.25334431"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51629"
                           xFract="0.72422187"
                           y3="0.31724"
                           yFract="0.07171283"
                           z3="6.24739"
                           zFract="0.37099456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20277"
                           xFract="0.88499428"
                           y3="2.28272"
                           yFract="0.5160092"
                           z3="16.82783"
                           zFract="0.99930266"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24843"
                           xFract="0.56410112"
                           y3="1.09655"
                           yFract="0.24787545"
                           z3="2.19032"
                           zFract="0.13006981"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.31739"
                           xFract="0.41204044"
                           y3="4.1953"
                           yFract="0.94834683"
                           z3="12.66329"
                           zFract="0.75199591"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.18811"
                           xFract="0.11434464"
                           y3="1.33749"
                           yFract="0.30233936"
                           z3="14.68797"
                           zFract="0.87222937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16073"
                           xFract="0.40194306"
                           y3="3.83462"
                           yFract="0.86681521"
                           z3="8.46323"
                           zFract="0.50257985"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.42464"
                           xFract="0.57432695"
                           y3="0.88182"
                           yFract="0.19933581"
                           z3="10.42222"
                           zFract="0.61891237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88864"
                           xFract="0.36589688"
                           y3="1.69814"
                           yFract="0.38386447"
                           z3="4.31605"
                           zFract="0.25630401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.18925"
                           xFract="0.70930984"
                           y3="2.4838"
                           yFract="0.56146308"
                           z3="6.29653"
                           zFract="0.37391269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98083"
                           xFract="0.87505514"
                           y3="4.31124"
                           yFract="0.97455555"
                           z3="0.09295"
                           zFract="0.00551974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88898"
                           xFract="0.53446127"
                           y3="3.18894"
                           yFract="0.72085958"
                           z3="2.17015"
                           zFract="0.12887203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9122"
                           xFract="0.38696443"
                           y3="1.84373"
                           yFract="0.41677507"
                           z3="12.66618"
                           zFract="0.75216753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.44071"
                           xFract="0.11842122"
                           y3="3.54312"
                           yFract="0.8009214"
                           z3="14.72871"
                           zFract="0.87464867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91348"
                           xFract="0.36313501"
                           y3="1.63068"
                           yFract="0.36861516"
                           z3="8.40767"
                           zFract="0.49928048"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1200"
                           xFract="0.55536159"
                           y3="2.97372"
                           yFract="0.67220918"
                           z3="10.43934"
                           zFract="0.61992902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.398">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16918"
                           xFract="0.86640319"
                           y3="3.90846"
                           yFract="0.88350724"
                           z3="4.11207"
                           zFract="0.24419087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0152"
                           xFract="0.23675641"
                           y3="0.33635"
                           yFract="0.07603209"
                           z3="6.32122"
                           zFract="0.37537888"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55566"
                           xFract="0.35386909"
                           y3="2.16846"
                           yFract="0.49018016"
                           z3="16.76417"
                           zFract="0.99552228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34721"
                           xFract="0.05190633"
                           y3="1.06063"
                           yFract="0.23975517"
                           z3="2.18161"
                           zFract="0.12955257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.32242"
                           xFract="0.91803858"
                           y3="4.09989"
                           yFract="0.92678"
                           z3="12.71823"
                           zFract="0.75525847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.34189"
                           xFract="0.60879544"
                           y3="1.33011"
                           yFract="0.30067167"
                           z3="14.65285"
                           zFract="0.8701438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26713"
                           xFract="0.88495106"
                           y3="3.90291"
                           yFract="0.88225269"
                           z3="8.42897"
                           zFract="0.50054536"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23849"
                           xFract="0.04755691"
                           y3="0.83384"
                           yFract="0.18848935"
                           z3="10.44793"
                           zFract="0.62043913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57889"
                           xFract="0.89778392"
                           y3="1.74442"
                           yFract="0.39432665"
                           z3="4.22176"
                           zFract="0.2507047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.25776"
                           xFract="0.24008992"
                           y3="2.57067"
                           yFract="0.58109949"
                           z3="6.43632"
                           zFract="0.38221397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.07125"
                           xFract="0.40874878"
                           y3="0.02894"
                           yFract="0.00654234"
                           z3="0.0161"
                           zFract="0.00095608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62088"
                           xFract="0.05777388"
                           y3="3.3186"
                           yFract="0.75016865"
                           z3="2.15743"
                           zFract="0.12811667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4796"
                           xFract="0.87721505"
                           y3="1.73441"
                           yFract="0.39206387"
                           z3="12.64823"
                           zFract="0.75110159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11979"
                           xFract="0.63475566"
                           y3="3.67653"
                           yFract="0.83107927"
                           z3="14.64854"
                           zFract="0.86988786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54754"
                           xFract="0.8852167"
                           y3="1.68753"
                           yFract="0.38146667"
                           z3="8.23953"
                           zFract="0.48929566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.44216"
                           xFract="0.07622765"
                           y3="3.17232"
                           yFract="0.71710211"
                           z3="10.5192"
                           zFract="0.62467142"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43121"
                           xFract="0.36732414"
                           y3="3.99681"
                           yFract="0.90347817"
                           z3="4.25227"
                           zFract="0.2525165"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53379"
                           xFract="0.72694361"
                           y3="0.31101"
                           yFract="0.07030454"
                           z3="6.25737"
                           zFract="0.37158722"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20967"
                           xFract="0.88706503"
                           y3="2.28909"
                           yFract="0.51744914"
                           z3="16.83049"
                           zFract="0.99946062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24795"
                           xFract="0.56453498"
                           y3="1.10122"
                           yFract="0.2489311"
                           z3="2.19347"
                           zFract="0.13025687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.34093"
                           xFract="0.406407"
                           y3="4.18623"
                           yFract="0.94629655"
                           z3="12.66792"
                           zFract="0.75227086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.19212"
                           xFract="0.11453163"
                           y3="1.34609"
                           yFract="0.30428339"
                           z3="14.68898"
                           zFract="0.87228934"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16999"
                           xFract="0.40102431"
                           y3="3.84253"
                           yFract="0.86860326"
                           z3="8.47606"
                           zFract="0.50334174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.41974"
                           xFract="0.57285909"
                           y3="0.87732"
                           yFract="0.19831858"
                           z3="10.43525"
                           zFract="0.61968614"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88355"
                           xFract="0.36576847"
                           y3="1.70582"
                           yFract="0.38560053"
                           z3="4.31942"
                           zFract="0.25650413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.19409"
                           xFract="0.70962892"
                           y3="2.47824"
                           yFract="0.56020624"
                           z3="6.30227"
                           zFract="0.37425355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98096"
                           xFract="0.87535072"
                           y3="4.31363"
                           yFract="0.97509581"
                           z3="0.08008"
                           zFract="0.00475547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89644"
                           xFract="0.53672303"
                           y3="3.19603"
                           yFract="0.72246227"
                           z3="2.17299"
                           zFract="0.12904068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91132"
                           xFract="0.38679215"
                           y3="1.84373"
                           yFract="0.41677507"
                           z3="12.66212"
                           zFract="0.75192643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.43363"
                           xFract="0.11906579"
                           y3="3.53656"
                           yFract="0.79943851"
                           z3="14.72527"
                           zFract="0.87444439"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90763"
                           xFract="0.36191971"
                           y3="1.63006"
                           yFract="0.368475"
                           z3="8.40361"
                           zFract="0.49903938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1319"
                           xFract="0.55796923"
                           y3="2.97618"
                           yFract="0.67276527"
                           z3="10.45142"
                           zFract="0.62064638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.399">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17188"
                           xFract="0.8674042"
                           y3="3.91264"
                           yFract="0.88445213"
                           z3="4.1036"
                           zFract="0.24368789"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01939"
                           xFract="0.23566428"
                           y3="0.31943"
                           yFract="0.07220733"
                           z3="6.33027"
                           zFract="0.3759163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55347"
                           xFract="0.35314198"
                           y3="2.16582"
                           yFract="0.48958339"
                           z3="16.75737"
                           zFract="0.99511847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3444"
                           xFract="0.05243382"
                           y3="1.06043"
                           yFract="0.23970996"
                           z3="2.18296"
                           zFract="0.12963274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.31477"
                           xFract="0.91518581"
                           y3="4.0879"
                           yFract="0.92406966"
                           z3="12.70787"
                           zFract="0.75464325"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3471"
                           xFract="0.61047996"
                           y3="1.33599"
                           yFract="0.30200085"
                           z3="14.65031"
                           zFract="0.86999297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26777"
                           xFract="0.88576919"
                           y3="3.90904"
                           yFract="0.88363837"
                           z3="8.42459"
                           zFract="0.50028525"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2370"
                           xFract="0.04714671"
                           y3="0.82763"
                           yFract="0.18708558"
                           z3="10.46187"
                           zFract="0.62126694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57792"
                           xFract="0.89702551"
                           y3="1.73939"
                           yFract="0.39318962"
                           z3="4.21754"
                           zFract="0.2504541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.23453"
                           xFract="0.24458215"
                           y3="2.57018"
                           yFract="0.58098873"
                           z3="6.43744"
                           zFract="0.38228048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.07606"
                           xFract="0.40971075"
                           y3="0.02912"
                           yFract="0.00658303"
                           z3="0.01373"
                           zFract="0.00081534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6273"
                           xFract="0.05640857"
                           y3="3.31764"
                           yFract="0.74995164"
                           z3="2.15183"
                           zFract="0.12778412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.46559"
                           xFract="0.87469618"
                           y3="1.73639"
                           yFract="0.39251145"
                           z3="12.64228"
                           zFract="0.75074826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12152"
                           xFract="0.6346524"
                           y3="3.67262"
                           yFract="0.83019542"
                           z3="14.63951"
                           zFract="0.86935162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53324"
                           xFract="0.88177415"
                           y3="1.68184"
                           yFract="0.38018044"
                           z3="8.24141"
                           zFract="0.48940731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.44912"
                           xFract="0.07565405"
                           y3="3.1793"
                           yFract="0.71867994"
                           z3="10.52086"
                           zFract="0.62477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42861"
                           xFract="0.3692629"
                           y3="4.00946"
                           yFract="0.9063377"
                           z3="4.2384"
                           zFract="0.25169284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55152"
                           xFract="0.72968212"
                           y3="0.30453"
                           yFract="0.06883974"
                           z3="6.26715"
                           zFract="0.37216799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21656"
                           xFract="0.88899028"
                           y3="2.29419"
                           yFract="0.51860199"
                           z3="16.83304"
                           zFract="0.99961205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24733"
                           xFract="0.56493691"
                           y3="1.10585"
                           yFract="0.24997771"
                           z3="2.19649"
                           zFract="0.13043621"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.36394"
                           xFract="0.40071117"
                           y3="4.17569"
                           yFract="0.94391398"
                           z3="12.67167"
                           zFract="0.75249355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.19645"
                           xFract="0.11463225"
                           y3="1.35448"
                           yFract="0.30617995"
                           z3="14.69044"
                           zFract="0.87237604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17998"
                           xFract="0.40002933"
                           y3="3.85103"
                           yFract="0.87052468"
                           z3="8.48846"
                           zFract="0.5040781"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.41466"
                           xFract="0.57139329"
                           y3="0.87315"
                           yFract="0.19737595"
                           z3="10.44841"
                           zFract="0.62046764"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87893"
                           xFract="0.36578858"
                           y3="1.7140"
                           yFract="0.38744962"
                           z3="4.32217"
                           zFract="0.25666744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.19963"
                           xFract="0.71016641"
                           y3="2.4734"
                           yFract="0.55911216"
                           z3="6.30781"
                           zFract="0.37458254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98112"
                           xFract="0.8757166"
                           y3="4.31659"
                           yFract="0.97576492"
                           z3="0.06695"
                           zFract="0.00397575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90377"
                           xFract="0.53901584"
                           y3="3.20362"
                           yFract="0.72417799"
                           z3="2.17541"
                           zFract="0.12918439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91075"
                           xFract="0.38679246"
                           y3="1.84472"
                           yFract="0.41699886"
                           z3="12.65716"
                           zFract="0.75163189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.42689"
                           xFract="0.11962911"
                           y3="3.52987"
                           yFract="0.79792624"
                           z3="14.7223"
                           zFract="0.87426802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90297"
                           xFract="0.36093059"
                           y3="1.62938"
                           yFract="0.36832129"
                           z3="8.3997"
                           zFract="0.49880719"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.14348"
                           xFract="0.56058996"
                           y3="2.97931"
                           yFract="0.6734728"
                           z3="10.46419"
                           zFract="0.62140471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s8s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.400">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17448"
                           xFract="0.86837659"
                           y3="3.91674"
                           yFract="0.88537893"
                           z3="4.09651"
                           zFract="0.24326686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02303"
                           xFract="0.23438876"
                           y3="0.30184"
                           yFract="0.06823111"
                           z3="6.33947"
                           zFract="0.37646264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55235"
                           xFract="0.35263112"
                           y3="2.16324"
                           yFract="0.48900018"
                           z3="16.75132"
                           zFract="0.9947592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34152"
                           xFract="0.05300101"
                           y3="1.06046"
                           yFract="0.23971674"
                           z3="2.18376"
                           zFract="0.12968025"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.3070"
                           xFract="0.91225868"
                           y3="4.07546"
                           yFract="0.92125759"
                           z3="12.69617"
                           zFract="0.75394846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35163"
                           xFract="0.61206188"
                           y3="1.34214"
                           yFract="0.30339105"
                           z3="14.64908"
                           zFract="0.86991992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26879"
                           xFract="0.88658712"
                           y3="3.91451"
                           yFract="0.88487486"
                           z3="8.41976"
                           zFract="0.49999843"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23548"
                           xFract="0.04683281"
                           y3="0.82222"
                           yFract="0.18586265"
                           z3="10.47624"
                           zFract="0.62212029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57608"
                           xFract="0.896142"
                           y3="1.73476"
                           yFract="0.39214301"
                           z3="4.21384"
                           zFract="0.25023437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.21226"
                           xFract="0.24886498"
                           y3="2.5695"
                           yFract="0.58083502"
                           z3="6.43728"
                           zFract="0.38227098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08031"
                           xFract="0.41055066"
                           y3="0.02919"
                           yFract="0.00659885"
                           z3="0.01132"
                           zFract="0.00067223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63331"
                           xFract="0.05513369"
                           y3="3.31677"
                           yFract="0.74975497"
                           z3="2.14596"
                           zFract="0.12743554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45263"
                           xFract="0.87253883"
                           y3="1.73975"
                           yFract="0.39327097"
                           z3="12.63533"
                           zFract="0.75033554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12251"
                           xFract="0.63427204"
                           y3="3.66754"
                           yFract="0.82904708"
                           z3="14.63176"
                           zFract="0.8688914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51864"
                           xFract="0.87830791"
                           y3="1.67646"
                           yFract="0.37896429"
                           z3="8.24474"
                           zFract="0.48960505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.45593"
                           xFract="0.07501599"
                           y3="3.18545"
                           yFract="0.72007015"
                           z3="10.5227"
                           zFract="0.62487927"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42533"
                           xFract="0.37128391"
                           y3="4.02166"
                           yFract="0.90909551"
                           z3="4.22474"
                           zFract="0.25088166"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56937"
                           xFract="0.73242377"
                           y3="0.29787"
                           yFract="0.06733425"
                           z3="6.27661"
                           zFract="0.37272976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22334"
                           xFract="0.89074593"
                           y3="2.29798"
                           yFract="0.51945873"
                           z3="16.83544"
                           zFract="0.99975457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24658"
                           xFract="0.56530435"
                           y3="1.1104"
                           yFract="0.25100624"
                           z3="2.1993"
                           zFract="0.13060307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38622"
                           xFract="0.39500792"
                           y3="4.16382"
                           yFract="0.94123076"
                           z3="12.67452"
                           zFract="0.75266279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.20107"
                           xFract="0.11463315"
                           y3="1.36249"
                           yFract="0.3079906"
                           z3="14.69218"
                           zFract="0.87247937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1906"
                           xFract="0.39895849"
                           y3="3.85995"
                           yFract="0.87254104"
                           z3="8.50036"
                           zFract="0.50478477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.40947"
                           xFract="0.56994777"
                           y3="0.86935"
                           yFract="0.19651696"
                           z3="10.46164"
                           zFract="0.62125329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87481"
                           xFract="0.36595744"
                           y3="1.72263"
                           yFract="0.38940043"
                           z3="4.32436"
                           zFract="0.25679749"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.20593"
                           xFract="0.71092277"
                           y3="2.46918"
                           yFract="0.55815823"
                           z3="6.31304"
                           zFract="0.37489312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98132"
                           xFract="0.87615134"
                           y3="4.32009"
                           yFract="0.9765561"
                           z3="0.05364"
                           zFract="0.00318535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91084"
                           xFract="0.54130636"
                           y3="3.21164"
                           yFract="0.72599091"
                           z3="2.17729"
                           zFract="0.12929603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91036"
                           xFract="0.38692973"
                           y3="1.84661"
                           yFract="0.4174261"
                           z3="12.65138"
                           zFract="0.75128865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.42061"
                           xFract="0.12010011"
                           y3="3.52316"
                           yFract="0.79640944"
                           z3="14.71986"
                           zFract="0.87412312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89946"
                           xFract="0.36016772"
                           y3="1.62871"
                           yFract="0.36816984"
                           z3="8.39612"
                           zFract="0.49859459"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15463"
                           xFract="0.56319545"
                           y3="2.98305"
                           yFract="0.67431823"
                           z3="10.47748"
                           zFract="0.62219393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s8s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.401">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17702"
                           xFract="0.86932593"
                           y3="3.92074"
                           yFract="0.88628313"
                           z3="4.09092"
                           zFract="0.2429349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02623"
                           xFract="0.23296719"
                           y3="0.28372"
                           yFract="0.06413509"
                           z3="6.34868"
                           zFract="0.37700956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55237"
                           xFract="0.35235586"
                           y3="2.16077"
                           yFract="0.48844184"
                           z3="16.74609"
                           zFract="0.99444862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33858"
                           xFract="0.05361386"
                           y3="1.06079"
                           yFract="0.23979134"
                           z3="2.18394"
                           zFract="0.12969094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.29906"
                           xFract="0.90926098"
                           y3="4.06269"
                           yFract="0.91837094"
                           z3="12.68328"
                           zFract="0.753183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35543"
                           xFract="0.61352123"
                           y3="1.34847"
                           yFract="0.30482195"
                           z3="14.64916"
                           zFract="0.86992468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27008"
                           xFract="0.88737766"
                           y3="3.91927"
                           yFract="0.88595086"
                           z3="8.41459"
                           zFract="0.49969141"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23397"
                           xFract="0.04662093"
                           y3="0.81773"
                           yFract="0.18484768"
                           z3="10.49088"
                           zFract="0.62298967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5734"
                           xFract="0.89515169"
                           y3="1.73064"
                           yFract="0.39121169"
                           z3="4.21072"
                           zFract="0.2500491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.19113"
                           xFract="0.25290316"
                           y3="2.56863"
                           yFract="0.58063836"
                           z3="6.43596"
                           zFract="0.38219259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08399"
                           xFract="0.41126995"
                           y3="0.02918"
                           yFract="0.00659659"
                           z3="0.00891"
                           zFract="0.00052911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63883"
                           xFract="0.05396717"
                           y3="3.31601"
                           yFract="0.74958317"
                           z3="2.13984"
                           zFract="0.12707211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44079"
                           xFract="0.87073524"
                           y3="1.7443"
                           yFract="0.3942995"
                           z3="12.62743"
                           zFract="0.74986641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12279"
                           xFract="0.63363062"
                           y3="3.66138"
                           yFract="0.82765462"
                           z3="14.62532"
                           zFract="0.86850896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50389"
                           xFract="0.87485751"
                           y3="1.67148"
                           yFract="0.37783856"
                           z3="8.24947"
                           zFract="0.48988594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4625"
                           xFract="0.07432207"
                           y3="3.19069"
                           yFract="0.72125464"
                           z3="10.52469"
                           zFract="0.62499744"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42144"
                           xFract="0.37336444"
                           y3="4.03333"
                           yFract="0.91173351"
                           z3="4.21143"
                           zFract="0.25009126"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58722"
                           xFract="0.73515299"
                           y3="0.2911"
                           yFract="0.0658039"
                           z3="6.28563"
                           zFract="0.3732654"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22996"
                           xFract="0.89232219"
                           y3="2.30046"
                           yFract="0.52001933"
                           z3="16.83764"
                           zFract="0.99988522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24567"
                           xFract="0.56562917"
                           y3="1.11485"
                           yFract="0.25201216"
                           z3="2.20182"
                           zFract="0.13075272"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40758"
                           xFract="0.38935367"
                           y3="4.15079"
                           yFract="0.93828533"
                           z3="12.67644"
                           zFract="0.75277681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.20592"
                           xFract="0.11453138"
                           y3="1.36999"
                           yFract="0.30968598"
                           z3="14.69405"
                           zFract="0.87259042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20172"
                           xFract="0.3978169"
                           y3="3.86911"
                           yFract="0.87461166"
                           z3="8.51169"
                           zFract="0.50545759"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.4042"
                           xFract="0.56853181"
                           y3="0.86595"
                           yFract="0.19574839"
                           z3="10.4749"
                           zFract="0.62204072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87125"
                           xFract="0.36627887"
                           y3="1.73164"
                           yFract="0.39143714"
                           z3="4.32603"
                           zFract="0.25689666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.21302"
                           xFract="0.71189594"
                           y3="2.46551"
                           yFract="0.55732863"
                           z3="6.3179"
                           zFract="0.37518172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98156"
                           xFract="0.87665042"
                           y3="4.32409"
                           yFract="0.97746029"
                           z3="0.04022"
                           zFract="0.00238842"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91756"
                           xFract="0.54356905"
                           y3="3.22002"
                           yFract="0.72788521"
                           z3="2.17854"
                           zFract="0.12937026"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91005"
                           xFract="0.38716969"
                           y3="1.84927"
                           yFract="0.41802739"
                           z3="12.64492"
                           zFract="0.75090503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.41488"
                           xFract="0.12047475"
                           y3="3.51655"
                           yFract="0.79491526"
                           z3="14.7180"
                           zFract="0.87401267"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89704"
                           xFract="0.35962955"
                           y3="1.62814"
                           yFract="0.36804099"
                           z3="8.39302"
                           zFract="0.4984105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16521"
                           xFract="0.56575265"
                           y3="2.98735"
                           yFract="0.67529025"
                           z3="10.49109"
                           zFract="0.62300214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;s3s6;s4s9s11;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;;s1s4s12s17s20s25s27;s5s6s8s13s21s22;s14s21s22;s2s7s8s10s15s23s24s26;s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.402">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.17954"
                           xFract="0.8702578"
                           y3="3.92462"
                           yFract="0.88716021"
                           z3="4.0869"
                           zFract="0.24269618"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02913"
                           xFract="0.23144168"
                           y3="0.2652"
                           yFract="0.05994864"
                           z3="6.35775"
                           zFract="0.37754817"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55359"
                           xFract="0.35233361"
                           y3="2.15846"
                           yFract="0.48791966"
                           z3="16.74176"
                           zFract="0.99419149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33556"
                           xFract="0.05427854"
                           y3="1.06144"
                           yFract="0.23993827"
                           z3="2.18345"
                           zFract="0.12966184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.29088"
                           xFract="0.90619821"
                           y3="4.04976"
                           yFract="0.91544811"
                           z3="12.66938"
                           zFract="0.75235756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35845"
                           xFract="0.61483467"
                           y3="1.35486"
                           yFract="0.30626641"
                           z3="14.65051"
                           zFract="0.87000484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27154"
                           xFract="0.88811783"
                           y3="3.92329"
                           yFract="0.88685958"
                           z3="8.40922"
                           zFract="0.49937252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23249"
                           xFract="0.04652073"
                           y3="0.81428"
                           yFract="0.18406781"
                           z3="10.50562"
                           zFract="0.62386499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56991"
                           xFract="0.89406723"
                           y3="1.72709"
                           yFract="0.39040921"
                           z3="4.20823"
                           zFract="0.24990123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17131"
                           xFract="0.25666115"
                           y3="2.56755"
                           yFract="0.58039423"
                           z3="6.43359"
                           zFract="0.38205185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08709"
                           xFract="0.41187003"
                           y3="0.02912"
                           yFract="0.00658303"
                           z3="0.0065"
                           zFract="0.000386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64377"
                           xFract="0.05293115"
                           y3="3.3154"
                           yFract="0.74944528"
                           z3="2.13353"
                           zFract="0.12669739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43011"
                           xFract="0.86927176"
                           y3="1.74985"
                           yFract="0.39555407"
                           z3="12.61867"
                           zFract="0.7493462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12239"
                           xFract="0.63274758"
                           y3="3.65426"
                           yFract="0.82604514"
                           z3="14.62013"
                           zFract="0.86820076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48916"
                           xFract="0.87146641"
                           y3="1.66699"
                           yFract="0.37682359"
                           z3="8.25557"
                           zFract="0.49024818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.46875"
                           xFract="0.07357437"
                           y3="3.1949"
                           yFract="0.72220631"
                           z3="10.5268"
                           zFract="0.62512274"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.41702"
                           xFract="0.37548091"
                           y3="4.0444"
                           yFract="0.91423589"
                           z3="4.19859"
                           zFract="0.24932877"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60499"
                           xFract="0.73786316"
                           y3="0.2843"
                           yFract="0.06426677"
                           z3="6.29413"
                           zFract="0.37377017"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23634"
                           xFract="0.89370115"
                           y3="2.30161"
                           yFract="0.52027929"
                           z3="0.00003"
                           zFract="0.00000178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24458"
                           xFract="0.56590631"
                           y3="1.11919"
                           yFract="0.25299322"
                           z3="2.20397"
                           zFract="0.1308804"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.42783"
                           xFract="0.38380708"
                           y3="4.13679"
                           yFract="0.93512063"
                           z3="12.67746"
                           zFract="0.75283738"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.21094"
                           xFract="0.11432286"
                           y3="1.37684"
                           yFract="0.31123442"
                           z3="14.69588"
                           zFract="0.87269909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.21325"
                           xFract="0.39660295"
                           y3="3.87834"
                           yFract="0.87669809"
                           z3="8.52238"
                           zFract="0.50609241"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3989"
                           xFract="0.56715857"
                           y3="0.86298"
                           yFract="0.19507702"
                           z3="10.48814"
                           zFract="0.62282696"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86825"
                           xFract="0.36674497"
                           y3="1.74096"
                           yFract="0.39354392"
                           z3="4.32724"
                           zFract="0.25696851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.22095"
                           xFract="0.71308441"
                           y3="2.46229"
                           yFract="0.55660075"
                           z3="6.32231"
                           zFract="0.37544361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98188"
                           xFract="0.87721716"
                           y3="4.32855"
                           yFract="0.97846848"
                           z3="0.02676"
                           zFract="0.00158911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92384"
                           xFract="0.54577725"
                           y3="3.22868"
                           yFract="0.7298428"
                           z3="2.17907"
                           zFract="0.12940174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90972"
                           xFract="0.38747468"
                           y3="1.85254"
                           yFract="0.41876657"
                           z3="12.63793"
                           zFract="0.75048994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.40981"
                           xFract="0.12074279"
                           y3="3.51014"
                           yFract="0.79346628"
                           z3="14.71678"
                           zFract="0.87394022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89561"
                           xFract="0.35930666"
                           y3="1.62776"
                           yFract="0.36795509"
                           z3="8.39053"
                           zFract="0.49826264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.1751"
                           xFract="0.56823354"
                           y3="2.99217"
                           yFract="0.67637981"
                           z3="10.50483"
                           zFract="0.62381808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;s11;s4s9s11;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s4s12s17s20s25s27;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.403">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18209"
                           xFract="0.87118084"
                           y3="3.92837"
                           yFract="0.8880079"
                           z3="4.08451"
                           zFract="0.24255425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03184"
                           xFract="0.22984846"
                           y3="0.24641"
                           yFract="0.05570117"
                           z3="6.36655"
                           zFract="0.37807075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55606"
                           xFract="0.35257866"
                           y3="2.15635"
                           yFract="0.4874427"
                           z3="16.7384"
                           zFract="0.99399196"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33247"
                           xFract="0.05499873"
                           y3="1.06246"
                           yFract="0.24016884"
                           z3="2.18225"
                           zFract="0.12959058"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.28241"
                           xFract="0.90307528"
                           y3="4.0368"
                           yFract="0.9125185"
                           z3="12.65466"
                           zFract="0.75148343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36069"
                           xFract="0.61599203"
                           y3="1.36122"
                           yFract="0.30770409"
                           z3="14.65307"
                           zFract="0.87015687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27308"
                           xFract="0.8887889"
                           y3="3.92656"
                           yFract="0.88759877"
                           z3="8.4038"
                           zFract="0.49905066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23109"
                           xFract="0.04653258"
                           y3="0.81196"
                           yFract="0.18354338"
                           z3="10.52029"
                           zFract="0.62473615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56569"
                           xFract="0.89291333"
                           y3="1.72419"
                           yFract="0.38975366"
                           z3="4.20643"
                           zFract="0.24979434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15294"
                           xFract="0.26011267"
                           y3="2.56627"
                           yFract="0.58010489"
                           z3="6.4303"
                           zFract="0.38185648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08963"
                           xFract="0.41235711"
                           y3="0.02903"
                           yFract="0.00656269"
                           z3="0.00411"
                           zFract="0.00024407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64804"
                           xFract="0.05204663"
                           y3="3.31497"
                           yFract="0.74934808"
                           z3="2.12709"
                           zFract="0.12631496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42061"
                           xFract="0.86813084"
                           y3="1.75621"
                           yFract="0.39699175"
                           z3="12.60914"
                           zFract="0.74878027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12135"
                           xFract="0.63164091"
                           y3="3.64627"
                           yFract="0.824239"
                           z3="14.61616"
                           zFract="0.86796501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4746"
                           xFract="0.86817076"
                           y3="1.66305"
                           yFract="0.37593295"
                           z3="8.26298"
                           zFract="0.49068822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.47461"
                           xFract="0.0727787"
                           y3="3.19801"
                           yFract="0.72290933"
                           z3="10.52896"
                           zFract="0.62525101"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.41214"
                           xFract="0.37761283"
                           y3="4.05481"
                           yFract="0.91658907"
                           z3="4.18633"
                           zFract="0.24860072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62256"
                           xFract="0.74053983"
                           y3="0.27755"
                           yFract="0.06274093"
                           z3="6.30204"
                           zFract="0.3742399"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24246"
                           xFract="0.89488115"
                           y3="2.30145"
                           yFract="0.52024312"
                           z3="0.00175"
                           zFract="0.00010392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24332"
                           xFract="0.56613548"
                           y3="1.1234"
                           yFract="0.25394489"
                           z3="2.20569"
                           zFract="0.13098254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.44682"
                           xFract="0.378419"
                           y3="4.12201"
                           yFract="0.93177961"
                           z3="12.67756"
                           zFract="0.75284332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.21611"
                           xFract="0.11399682"
                           y3="1.38291"
                           yFract="0.31260654"
                           z3="14.69752"
                           zFract="0.87279648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22506"
                           xFract="0.39532628"
                           y3="3.8875"
                           yFract="0.87876871"
                           z3="8.53237"
                           zFract="0.50668565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.39362"
                           xFract="0.56583898"
                           y3="0.86045"
                           yFract="0.19450511"
                           z3="10.50131"
                           zFract="0.62360905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86584"
                           xFract="0.36735257"
                           y3="1.75051"
                           yFract="0.3957027"
                           z3="4.32801"
                           zFract="0.25701424"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.22974"
                           xFract="0.7144808"
                           y3="2.45942"
                           yFract="0.55595199"
                           z3="6.32618"
                           zFract="0.37567342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9823"
                           xFract="0.87785094"
                           y3="4.33343"
                           yFract="0.9795716"
                           z3="0.01331"
                           zFract="0.0007904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92959"
                           xFract="0.54790656"
                           y3="3.23756"
                           yFract="0.73185013"
                           z3="2.1788"
                           zFract="0.1293857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90926"
                           xFract="0.3878096"
                           y3="1.8563"
                           yFract="0.41961652"
                           z3="12.63056"
                           zFract="0.75005228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.40549"
                           xFract="0.12089904"
                           y3="3.50404"
                           yFract="0.79208738"
                           z3="14.71622"
                           zFract="0.87390696"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89509"
                           xFract="0.35919243"
                           y3="1.62765"
                           yFract="0.36793022"
                           z3="8.38876"
                           zFract="0.49815753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18419"
                           xFract="0.57061208"
                           y3="2.99747"
                           yFract="0.67757788"
                           z3="10.51851"
                           zFract="0.62463045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;s11;s4s9s11;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s4s12s17s20s25s27;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.404">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18472"
                           xFract="0.87210372"
                           y3="3.93198"
                           yFract="0.88882394"
                           z3="4.08377"
                           zFract="0.24251031"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0345"
                           xFract="0.22823302"
                           y3="0.22751"
                           yFract="0.05142883"
                           z3="6.37497"
                           zFract="0.37857077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55981"
                           xFract="0.35310142"
                           y3="2.15448"
                           yFract="0.48701999"
                           z3="16.73605"
                           zFract="0.9938524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32933"
                           xFract="0.05577506"
                           y3="1.06389"
                           yFract="0.24049209"
                           z3="2.18032"
                           zFract="0.12947597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.27358"
                           xFract="0.89989317"
                           y3="4.02394"
                           yFract="0.9096115"
                           z3="12.63935"
                           zFract="0.75057426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36211"
                           xFract="0.61697416"
                           y3="1.36745"
                           yFract="0.30911238"
                           z3="14.65674"
                           zFract="0.87037481"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27458"
                           xFract="0.88936624"
                           y3="3.92907"
                           yFract="0.88816615"
                           z3="8.39846"
                           zFract="0.49873355"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22978"
                           xFract="0.04666696"
                           y3="0.81088"
                           yFract="0.18329924"
                           z3="10.53472"
                           zFract="0.62559306"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56078"
                           xFract="0.8917046"
                           y3="1.7220"
                           yFract="0.38925861"
                           z3="4.20532"
                           zFract="0.24972842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13614"
                           xFract="0.26323199"
                           y3="2.56477"
                           yFract="0.57976582"
                           z3="6.42621"
                           zFract="0.3816136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09159"
                           xFract="0.41272837"
                           y3="0.02892"
                           yFract="0.00653782"
                           z3="0.00178"
                           zFract="0.0001057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65159"
                           xFract="0.05132567"
                           y3="3.31474"
                           yFract="0.74929609"
                           z3="2.12055"
                           zFract="0.12592659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4123"
                           xFract="0.86729181"
                           y3="1.76318"
                           yFract="0.39856731"
                           z3="12.59898"
                           zFract="0.74817693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11969"
                           xFract="0.63032923"
                           y3="3.63754"
                           yFract="0.82226559"
                           z3="14.61332"
                           zFract="0.86779636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.46036"
                           xFract="0.8650033"
                           y3="1.65969"
                           yFract="0.37517342"
                           z3="8.27168"
                           zFract="0.49120486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4800"
                           xFract="0.07194506"
                           y3="3.19997"
                           yFract="0.72335238"
                           z3="10.53112"
                           zFract="0.62537928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40688"
                           xFract="0.37974003"
                           y3="4.06452"
                           yFract="0.91878401"
                           z3="4.17475"
                           zFract="0.24791306"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63985"
                           xFract="0.74317864"
                           y3="0.27095"
                           yFract="0.06124901"
                           z3="6.30932"
                           zFract="0.37467221"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24825"
                           xFract="0.89585187"
                           y3="2.30001"
                           yFract="0.51991761"
                           z3="0.00319"
                           zFract="0.00018943"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24185"
                           xFract="0.56630998"
                           y3="1.12749"
                           yFract="0.25486943"
                           z3="2.20689"
                           zFract="0.1310538"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4644"
                           xFract="0.37324026"
                           y3="4.10664"
                           yFract="0.92830522"
                           z3="12.67678"
                           zFract="0.752797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.22137"
                           xFract="0.11355257"
                           y3="1.38809"
                           yFract="0.31377748"
                           z3="14.69884"
                           zFract="0.87287487"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23705"
                           xFract="0.39398611"
                           y3="3.89641"
                           yFract="0.88078281"
                           z3="8.54162"
                           zFract="0.50723495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.38838"
                           xFract="0.56457921"
                           y3="0.85838"
                           yFract="0.19403719"
                           z3="10.51437"
                           zFract="0.6243846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86404"
                           xFract="0.36809993"
                           y3="1.76024"
                           yFract="0.39790216"
                           z3="4.32836"
                           zFract="0.25703502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23941"
                           xFract="0.71607546"
                           y3="2.45678"
                           yFract="0.55535522"
                           z3="6.32948"
                           zFract="0.37586939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98284"
                           xFract="0.87854891"
                           y3="4.33867"
                           yFract="0.9807561"
                           z3="16.8395"
                           zFract="0.99999567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.93477"
                           xFract="0.54994463"
                           y3="3.24662"
                           yFract="0.73389814"
                           z3="2.17769"
                           zFract="0.12931979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9086"
                           xFract="0.38814041"
                           y3="1.86037"
                           yFract="0.42053654"
                           z3="12.62297"
                           zFract="0.74960155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.4020"
                           xFract="0.1209414"
                           y3="3.49837"
                           yFract="0.79080567"
                           z3="14.71637"
                           zFract="0.87391587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89538"
                           xFract="0.35927519"
                           y3="1.62788"
                           yFract="0.36798221"
                           z3="8.38779"
                           zFract="0.49809992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19237"
                           xFract="0.57286446"
                           y3="3.00323"
                           yFract="0.67887993"
                           z3="10.53192"
                           zFract="0.62542679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;s11;s4s9s11;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s1s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.405">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18746"
                           xFract="0.87303457"
                           y3="3.93547"
                           yFract="0.88961285"
                           z3="4.08468"
                           zFract="0.24256435"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03721"
                           xFract="0.22662624"
                           y3="0.2086"
                           yFract="0.04715423"
                           z3="6.3829"
                           zFract="0.37904168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56486"
                           xFract="0.35390693"
                           y3="2.15286"
                           yFract="0.48665379"
                           z3="16.73474"
                           zFract="0.99377461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32613"
                           xFract="0.05661287"
                           y3="1.06576"
                           yFract="0.24091481"
                           z3="2.17766"
                           zFract="0.12931801"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.26433"
                           xFract="0.89665258"
                           y3="4.01129"
                           yFract="0.90675197"
                           z3="12.62367"
                           zFract="0.74964312"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36273"
                           xFract="0.61777369"
                           y3="1.37345"
                           yFract="0.31046868"
                           z3="14.66142"
                           zFract="0.87065272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27597"
                           xFract="0.88983728"
                           y3="3.93083"
                           yFract="0.888564"
                           z3="8.39336"
                           zFract="0.49843069"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22858"
                           xFract="0.04692675"
                           y3="0.8111"
                           yFract="0.18334898"
                           z3="10.54876"
                           zFract="0.62642681"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55528"
                           xFract="0.890464"
                           y3="1.72055"
                           yFract="0.38893084"
                           z3="4.20492"
                           zFract="0.24970467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12097"
                           xFract="0.2660062"
                           y3="2.56304"
                           yFract="0.57937476"
                           z3="6.42145"
                           zFract="0.38133093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09301"
                           xFract="0.41299166"
                           y3="0.02879"
                           yFract="0.00650844"
                           z3="16.83907"
                           zFract="0.99997014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65437"
                           xFract="0.05078257"
                           y3="3.31475"
                           yFract="0.74929835"
                           z3="2.1140"
                           zFract="0.12553763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40517"
                           xFract="0.86673014"
                           y3="1.77056"
                           yFract="0.40023556"
                           z3="12.58835"
                           zFract="0.74754568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11747"
                           xFract="0.62883672"
                           y3="3.62818"
                           yFract="0.82014976"
                           z3="14.61155"
                           zFract="0.86769125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.44657"
                           xFract="0.86199402"
                           y3="1.65695"
                           yFract="0.37455404"
                           z3="8.28159"
                           zFract="0.49179335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48487"
                           xFract="0.07107758"
                           y3="3.20073"
                           yFract="0.72352418"
                           z3="10.53322"
                           zFract="0.62550399"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.4013"
                           xFract="0.38184397"
                           y3="4.07347"
                           yFract="0.92080716"
                           z3="4.16393"
                           zFract="0.24727052"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65677"
                           xFract="0.74576988"
                           y3="0.26457"
                           yFract="0.05980681"
                           z3="6.31592"
                           zFract="0.37506414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2537"
                           xFract="0.89661362"
                           y3="2.29731"
                           yFract="0.51930728"
                           z3="0.00434"
                           zFract="0.00025773"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24019"
                           xFract="0.56643485"
                           y3="1.13147"
                           yFract="0.25576911"
                           z3="2.20752"
                           zFract="0.13109121"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48045"
                           xFract="0.36831356"
                           y3="4.09085"
                           yFract="0.92473589"
                           z3="12.67514"
                           zFract="0.75269961"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.22668"
                           xFract="0.11298663"
                           y3="1.39228"
                           yFract="0.31472462"
                           z3="14.69973"
                           zFract="0.87292772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.24911"
                           xFract="0.39258929"
                           y3="3.90494"
                           yFract="0.88271101"
                           z3="8.5501"
                           zFract="0.50773853"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3832"
                           xFract="0.56338092"
                           y3="0.85675"
                           yFract="0.19366873"
                           z3="10.52727"
                           zFract="0.62515065"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86283"
                           xFract="0.36897409"
                           y3="1.77007"
                           yFract="0.40012423"
                           z3="4.32831"
                           zFract="0.25703205"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24995"
                           xFract="0.71785513"
                           y3="2.45427"
                           yFract="0.55478784"
                           z3="6.33215"
                           zFract="0.37602795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98353"
                           xFract="0.87931014"
                           y3="4.34421"
                           yFract="0.98200842"
                           z3="16.82623"
                           zFract="0.99920765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.93932"
                           xFract="0.55187406"
                           y3="3.25581"
                           yFract="0.73597554"
                           z3="2.17568"
                           zFract="0.12920043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90767"
                           xFract="0.38843532"
                           y3="1.86459"
                           yFract="0.42149047"
                           z3="12.61532"
                           zFract="0.74914727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.39942"
                           xFract="0.12086327"
                           y3="3.49321"
                           yFract="0.78963926"
                           z3="14.71725"
                           zFract="0.87396813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89638"
                           xFract="0.35954329"
                           y3="1.62852"
                           yFract="0.36812689"
                           z3="8.38769"
                           zFract="0.49809399"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19954"
                           xFract="0.57496772"
                           y3="3.00942"
                           yFract="0.68027918"
                           z3="10.54485"
                           zFract="0.62619462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;;s4s9;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.406">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19035"
                           xFract="0.87398123"
                           y3="3.93884"
                           yFract="0.89037464"
                           z3="4.0872"
                           zFract="0.24271399"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0401"
                           xFract="0.22506939"
                           y3="0.18982"
                           yFract="0.04290901"
                           z3="6.39025"
                           zFract="0.37947815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57122"
                           xFract="0.3550028"
                           y3="2.15154"
                           yFract="0.4863554"
                           z3="16.73447"
                           zFract="0.99375858"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32289"
                           xFract="0.05751049"
                           y3="1.06809"
                           yFract="0.2414415"
                           z3="2.17428"
                           zFract="0.12911729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.25462"
                           xFract="0.89336036"
                           y3="3.99898"
                           yFract="0.90396929"
                           z3="12.60789"
                           zFract="0.74870604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36253"
                           xFract="0.61837764"
                           y3="1.37914"
                           yFract="0.3117549"
                           z3="14.66699"
                           zFract="0.87098349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27716"
                           xFract="0.8901844"
                           y3="3.93184"
                           yFract="0.88879231"
                           z3="8.38863"
                           zFract="0.49814981"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2275"
                           xFract="0.04731788"
                           y3="0.81269"
                           yFract="0.1837084"
                           z3="10.56223"
                           zFract="0.62722672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54925"
                           xFract="0.88921008"
                           y3="1.7199"
                           yFract="0.3887839"
                           z3="4.20523"
                           zFract="0.24972308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1075"
                           xFract="0.26841824"
                           y3="2.56105"
                           yFract="0.57892492"
                           z3="6.41613"
                           zFract="0.38101501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09388"
                           xFract="0.4131439"
                           y3="0.02863"
                           yFract="0.00647227"
                           z3="16.83688"
                           zFract="0.99984008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65636"
                           xFract="0.05042352"
                           y3="3.31502"
                           yFract="0.74935938"
                           z3="2.10747"
                           zFract="0.12514985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39919"
                           xFract="0.86641958"
                           y3="1.77817"
                           yFract="0.4019558"
                           z3="12.5774"
                           zFract="0.74689543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11473"
                           xFract="0.62718363"
                           y3="3.6183"
                           yFract="0.81791639"
                           z3="14.61073"
                           zFract="0.86764255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.43337"
                           xFract="0.85917031"
                           y3="1.65483"
                           yFract="0.37407482"
                           z3="8.29266"
                           zFract="0.49245073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48915"
                           xFract="0.07018885"
                           y3="3.20028"
                           yFract="0.72342246"
                           z3="10.53516"
                           zFract="0.62561919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3955"
                           xFract="0.38390056"
                           y3="4.08162"
                           yFract="0.92264947"
                           z3="4.15394"
                           zFract="0.24667728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67322"
                           xFract="0.74830302"
                           y3="0.25849"
                           yFract="0.05843243"
                           z3="6.32183"
                           zFract="0.3754151"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25879"
                           xFract="0.897167"
                           y3="2.29339"
                           yFract="0.51842116"
                           z3="0.00519"
                           zFract="0.0003082"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23831"
                           xFract="0.56650422"
                           y3="1.13534"
                           yFract="0.25664392"
                           z3="2.20752"
                           zFract="0.13109121"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49488"
                           xFract="0.36367576"
                           y3="4.07481"
                           yFract="0.92111004"
                           z3="12.67269"
                           zFract="0.75255412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.23201"
                           xFract="0.11229698"
                           y3="1.39541"
                           yFract="0.31543216"
                           z3="14.7001"
                           zFract="0.87294969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.26116"
                           xFract="0.39113905"
                           y3="3.91298"
                           yFract="0.88452845"
                           z3="8.55777"
                           zFract="0.50819401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.3781"
                           xFract="0.56224802"
                           y3="0.85556"
                           yFract="0.19339973"
                           z3="10.53995"
                           zFract="0.62590364"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86223"
                           xFract="0.36997106"
                           y3="1.77993"
                           yFract="0.40235308"
                           z3="4.32786"
                           zFract="0.25700533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26135"
                           xFract="0.71980541"
                           y3="2.45178"
                           yFract="0.55422498"
                           z3="6.33417"
                           zFract="0.3761479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98439"
                           xFract="0.88013405"
                           y3="4.35001"
                           yFract="0.98331951"
                           z3="16.8131"
                           zFract="0.99842793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94323"
                           xFract="0.55368837"
                           y3="3.26509"
                           yFract="0.73807328"
                           z3="2.17276"
                           zFract="0.12902703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9064"
                           xFract="0.38866253"
                           y3="1.8688"
                           yFract="0.42244214"
                           z3="12.60778"
                           zFract="0.74869951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.39782"
                           xFract="0.1206611"
                           y3="3.48865"
                           yFract="0.78860847"
                           z3="14.71888"
                           zFract="0.87406492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89798"
                           xFract="0.35997971"
                           y3="1.62961"
                           yFract="0.36837328"
                           z3="8.3885"
                           zFract="0.49814209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20562"
                           xFract="0.57690393"
                           y3="3.01602"
                           yFract="0.68177111"
                           z3="10.55711"
                           zFract="0.62692267"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
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                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.407">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19345"
                           xFract="0.87495769"
                           y3="3.94211"
                           yFract="0.89111382"
                           z3="4.09129"
                           zFract="0.24295687"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04328"
                           xFract="0.22359983"
                           y3="0.17131"
                           yFract="0.03872483"
                           z3="6.39693"
                           zFract="0.37987484"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57889"
                           xFract="0.35638904"
                           y3="2.15052"
                           yFract="0.48612483"
                           z3="16.73525"
                           zFract="0.9938049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31963"
                           xFract="0.05846516"
                           y3="1.07089"
                           yFract="0.24207444"
                           z3="2.1702"
                           zFract="0.128875"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2444"
                           xFract="0.89001804"
                           y3="3.98711"
                           yFract="0.90128608"
                           z3="12.59223"
                           zFract="0.74777609"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36153"
                           xFract="0.61877978"
                           y3="1.38443"
                           yFract="0.3129507"
                           z3="14.67331"
                           zFract="0.8713588"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27807"
                           xFract="0.89039758"
                           y3="3.93215"
                           yFract="0.88886239"
                           z3="8.38441"
                           zFract="0.49789921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22655"
                           xFract="0.0478452"
                           y3="0.81571"
                           yFract="0.18439107"
                           z3="10.5750"
                           zFract="0.62798505"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54279"
                           xFract="0.88796578"
                           y3="1.72008"
                           yFract="0.38882459"
                           z3="4.20623"
                           zFract="0.24978246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.09573"
                           xFract="0.27046695"
                           y3="2.55879"
                           yFract="0.57841405"
                           z3="6.41035"
                           zFract="0.38067177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09421"
                           xFract="0.41318702"
                           y3="0.02844"
                           yFract="0.00642932"
                           z3="16.83478"
                           zFract="0.99971538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65755"
                           xFract="0.05025498"
                           y3="3.31559"
                           yFract="0.74948823"
                           z3="2.10103"
                           zFract="0.12476742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39433"
                           xFract="0.86633507"
                           y3="1.78584"
                           yFract="0.4036896"
                           z3="12.56633"
                           zFract="0.74623805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1115"
                           xFract="0.62538603"
                           y3="3.60799"
                           yFract="0.81558581"
                           z3="14.61078"
                           zFract="0.86764552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.42085"
                           xFract="0.85655093"
                           y3="1.65334"
                           yFract="0.373738"
                           z3="8.30484"
                           zFract="0.49317403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4928"
                           xFract="0.06928555"
                           y3="3.19861"
                           yFract="0.72304495"
                           z3="10.53687"
                           zFract="0.62572074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38954"
                           xFract="0.38589579"
                           y3="4.08895"
                           yFract="0.92430641"
                           z3="4.14485"
                           zFract="0.24613748"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68912"
                           xFract="0.75077256"
                           y3="0.2528"
                           yFract="0.05714621"
                           z3="6.32702"
                           zFract="0.37572331"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26351"
                           xFract="0.89751572"
                           y3="2.2883"
                           yFract="0.51727057"
                           z3="0.00575"
                           zFract="0.00034146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23623"
                           xFract="0.5665254"
                           y3="1.13913"
                           yFract="0.25750065"
                           z3="2.20685"
                           zFract="0.13105142"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50761"
                           xFract="0.35936058"
                           y3="4.05868"
                           yFract="0.91746386"
                           z3="12.66948"
                           zFract="0.7523635"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.23732"
                           xFract="0.11148351"
                           y3="1.39741"
                           yFract="0.31588426"
                           z3="14.69989"
                           zFract="0.87293722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.27309"
                           xFract="0.38964561"
                           y3="3.92043"
                           yFract="0.88621252"
                           z3="8.56463"
                           zFract="0.50860138"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.37307"
                           xFract="0.56117516"
                           y3="0.85478"
                           yFract="0.19322341"
                           z3="10.55237"
                           zFract="0.62664119"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86222"
                           xFract="0.3710824"
                           y3="1.78978"
                           yFract="0.40457967"
                           z3="4.3270"
                           zFract="0.25695426"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2736"
                           xFract="0.72191193"
                           y3="2.4492"
                           yFract="0.55364177"
                           z3="6.33553"
                           zFract="0.37622866"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98546"
                           xFract="0.8810194"
                           y3="4.35599"
                           yFract="0.98467129"
                           z3="16.80014"
                           zFract="0.99765832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94648"
                           xFract="0.55538252"
                           y3="3.27445"
                           yFract="0.74018911"
                           z3="2.16891"
                           zFract="0.1287984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90474"
                           xFract="0.38879305"
                           y3="1.87283"
                           yFract="0.42335312"
                           z3="12.6005"
                           zFract="0.7482672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.39725"
                           xFract="0.12033414"
                           y3="3.48477"
                           yFract="0.7877314"
                           z3="14.72126"
                           zFract="0.87420626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90008"
                           xFract="0.3605694"
                           y3="1.63119"
                           yFract="0.36873044"
                           z3="8.39023"
                           zFract="0.49824482"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.2105"
                           xFract="0.57864931"
                           y3="3.02301"
                           yFract="0.6833512"
                           z3="10.5685"
                           zFract="0.62759905"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.408">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19678"
                           xFract="0.87597127"
                           y3="3.94531"
                           yFract="0.89183718"
                           z3="4.09687"
                           zFract="0.24328824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04688"
                           xFract="0.2222543"
                           y3="0.15317"
                           yFract="0.03462429"
                           z3="6.40289"
                           zFract="0.38022876"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58786"
                           xFract="0.35806593"
                           y3="2.14982"
                           yFract="0.4859666"
                           z3="16.73703"
                           zFract="0.9939106"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31636"
                           xFract="0.05947716"
                           y3="1.07418"
                           yFract="0.24281815"
                           z3="2.16546"
                           zFract="0.12859352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.23366"
                           xFract="0.88663608"
                           y3="3.97579"
                           yFract="0.89872719"
                           z3="12.57698"
                           zFract="0.74687049"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35973"
                           xFract="0.61897332"
                           y3="1.38926"
                           yFract="0.31404252"
                           z3="14.68026"
                           zFract="0.87177152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27862"
                           xFract="0.89046117"
                           y3="3.93176"
                           yFract="0.88877423"
                           z3="8.38084"
                           zFract="0.49768721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22573"
                           xFract="0.04851095"
                           y3="0.82018"
                           yFract="0.18540151"
                           z3="10.58692"
                           zFract="0.6286929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53597"
                           xFract="0.88674595"
                           y3="1.7211"
                           yFract="0.38905516"
                           z3="4.2079"
                           zFract="0.24988163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08566"
                           xFract="0.27215122"
                           y3="2.55625"
                           yFract="0.57783989"
                           z3="6.40424"
                           zFract="0.38030893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09404"
                           xFract="0.41312549"
                           y3="0.02819"
                           yFract="0.00637281"
                           z3="16.8328"
                           zFract="0.9995978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65792"
                           xFract="0.0502854"
                           y3="3.3165"
                           yFract="0.74969393"
                           z3="2.09474"
                           zFract="0.12439389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39055"
                           xFract="0.86644842"
                           y3="1.79339"
                           yFract="0.40539627"
                           z3="12.55533"
                           zFract="0.74558482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1078"
                           xFract="0.62345911"
                           y3="3.59735"
                           yFract="0.81318064"
                           z3="14.6116"
                           zFract="0.86769422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.40913"
                           xFract="0.8541571"
                           y3="1.65246"
                           yFract="0.37353907"
                           z3="8.31808"
                           zFract="0.49396027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49581"
                           xFract="0.06837192"
                           y3="3.19574"
                           yFract="0.72239619"
                           z3="10.53826"
                           zFract="0.62580328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38348"
                           xFract="0.38781453"
                           y3="4.09543"
                           yFract="0.92577122"
                           z3="4.13669"
                           zFract="0.2456529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7044"
                           xFract="0.75317273"
                           y3="0.24757"
                           yFract="0.05596398"
                           z3="6.3315"
                           zFract="0.37598935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26787"
                           xFract="0.89766623"
                           y3="2.28208"
                           yFract="0.51586454"
                           z3="0.00601"
                           zFract="0.0003569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23394"
                           xFract="0.56649981"
                           y3="1.14287"
                           yFract="0.25834607"
                           z3="2.20546"
                           zFract="0.13096888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51861"
                           xFract="0.35538972"
                           y3="4.0426"
                           yFract="0.91382897"
                           z3="12.66559"
                           zFract="0.7521325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.24258"
                           xFract="0.11054647"
                           y3="1.39823"
                           yFract="0.31606962"
                           z3="14.69904"
                           zFract="0.87288675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.28483"
                           xFract="0.38811138"
                           y3="3.92719"
                           yFract="0.88774061"
                           z3="8.57065"
                           zFract="0.50895887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.36812"
                           xFract="0.56016318"
                           y3="0.8544"
                           yFract="0.19313751"
                           z3="10.56448"
                           zFract="0.62736033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86279"
                           xFract="0.37229824"
                           y3="1.79955"
                           yFract="0.40678818"
                           z3="4.3257"
                           zFract="0.25687706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28665"
                           xFract="0.72415245"
                           y3="2.44642"
                           yFract="0.55301336"
                           z3="6.33621"
                           zFract="0.37626904"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98675"
                           xFract="0.88196252"
                           y3="4.3621"
                           yFract="0.98605245"
                           z3="16.78739"
                           zFract="0.99690117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94909"
                           xFract="0.55695817"
                           y3="3.28387"
                           yFract="0.7423185"
                           z3="2.16413"
                           zFract="0.12851454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90266"
                           xFract="0.38880518"
                           y3="1.87654"
                           yFract="0.42419177"
                           z3="12.59363"
                           zFract="0.74785923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.39774"
                           xFract="0.11988445"
                           y3="3.48164"
                           yFract="0.78702386"
                           z3="14.72438"
                           zFract="0.87439153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90256"
                           xFract="0.36129564"
                           y3="1.63332"
                           yFract="0.36921193"
                           z3="8.39287"
                           zFract="0.4984016"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21411"
                           xFract="0.58018676"
                           y3="3.03036"
                           yFract="0.68501266"
                           z3="10.57881"
                           zFract="0.6282113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.409">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20037"
                           xFract="0.87703236"
                           y3="3.94848"
                           yFract="0.89255376"
                           z3="4.10384"
                           zFract="0.24370214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0510"
                           xFract="0.22106822"
                           y3="0.13554"
                           yFract="0.03063903"
                           z3="6.40808"
                           zFract="0.38053697"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59811"
                           xFract="0.36002844"
                           y3="2.14943"
                           yFract="0.48587844"
                           z3="16.7398"
                           zFract="0.99407509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31311"
                           xFract="0.06054063"
                           y3="1.07796"
                           yFract="0.24367262"
                           z3="2.1601"
                           zFract="0.12827522"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22238"
                           xFract="0.88322075"
                           y3="3.96511"
                           yFract="0.89631298"
                           z3="12.56237"
                           zFract="0.74600289"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35716"
                           xFract="0.61895621"
                           y3="1.39356"
                           yFract="0.31501454"
                           z3="14.6877"
                           zFract="0.87221333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27877"
                           xFract="0.89037299"
                           y3="3.93072"
                           yFract="0.88853913"
                           z3="8.37803"
                           zFract="0.49752034"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22504"
                           xFract="0.04931852"
                           y3="0.82613"
                           yFract="0.18674651"
                           z3="10.59786"
                           zFract="0.62934256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5289"
                           xFract="0.88557551"
                           y3="1.72299"
                           yFract="0.38948239"
                           z3="4.21019"
                           zFract="0.25001762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07725"
                           xFract="0.27347435"
                           y3="2.55339"
                           yFract="0.57719339"
                           z3="6.39788"
                           zFract="0.37993125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09336"
                           xFract="0.41295394"
                           y3="0.02785"
                           yFract="0.00629595"
                           z3="16.83094"
                           zFract="0.99948734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65748"
                           xFract="0.05051282"
                           y3="3.31775"
                           yFract="0.74997649"
                           z3="2.08863"
                           zFract="0.12403106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38781"
                           xFract="0.86673598"
                           y3="1.80068"
                           yFract="0.40704418"
                           z3="12.54457"
                           zFract="0.74494585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.10365"
                           xFract="0.62141697"
                           y3="3.58647"
                           yFract="0.81072122"
                           z3="14.6131"
                           zFract="0.86778329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3983"
                           xFract="0.85200306"
                           y3="1.65216"
                           yFract="0.37347126"
                           z3="8.33233"
                           zFract="0.49480649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49814"
                           xFract="0.0674603"
                           y3="3.19171"
                           yFract="0.72148521"
                           z3="10.53924"
                           zFract="0.62586148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37738"
                           xFract="0.38964277"
                           y3="4.10104"
                           yFract="0.92703936"
                           z3="4.12951"
                           zFract="0.24522653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71899"
                           xFract="0.75549659"
                           y3="0.24286"
                           yFract="0.05489928"
                           z3="6.33527"
                           zFract="0.37621322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27188"
                           xFract="0.89762504"
                           y3="2.27477"
                           yFract="0.51421212"
                           z3="0.00599"
                           zFract="0.00035571"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23144"
                           xFract="0.56642859"
                           y3="1.14657"
                           yFract="0.25918246"
                           z3="2.20333"
                           zFract="0.13084239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52786"
                           xFract="0.35177953"
                           y3="4.02668"
                           yFract="0.91023026"
                           z3="12.66109"
                           zFract="0.75186527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.24777"
                           xFract="0.10948637"
                           y3="1.39784"
                           yFract="0.31598146"
                           z3="14.69753"
                           zFract="0.87279708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.29632"
                           xFract="0.3865402"
                           y3="3.93319"
                           yFract="0.88909691"
                           z3="8.57583"
                           zFract="0.50926648"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.36321"
                           xFract="0.55919971"
                           y3="0.85438"
                           yFract="0.19313298"
                           z3="10.57621"
                           zFract="0.6280569"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86393"
                           xFract="0.3736121"
                           y3="1.8092"
                           yFract="0.40896956"
                           z3="4.32395"
                           zFract="0.25677314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.30046"
                           xFract="0.72650897"
                           y3="2.44335"
                           yFract="0.55231939"
                           z3="6.33623"
                           zFract="0.37627023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9883"
                           xFract="0.88296559"
                           y3="4.36829"
                           yFract="0.9874517"
                           z3="16.77487"
                           zFract="0.99615769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95107"
                           xFract="0.55841839"
                           y3="3.29336"
                           yFract="0.74446371"
                           z3="2.15843"
                           zFract="0.12817605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90012"
                           xFract="0.38867075"
                           y3="1.87975"
                           yFract="0.42491739"
                           z3="12.58734"
                           zFract="0.7474857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.39934"
                           xFract="0.11930901"
                           y3="3.47932"
                           yFract="0.78649942"
                           z3="14.72822"
                           zFract="0.87461957"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90533"
                           xFract="0.36214195"
                           y3="1.63601"
                           yFract="0.36982"
                           z3="8.39642"
                           zFract="0.49861241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21635"
                           xFract="0.58149556"
                           y3="3.03806"
                           yFract="0.68675325"
                           z3="10.58784"
                           zFract="0.62874754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.410">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20427"
                           xFract="0.87815187"
                           y3="3.95163"
                           yFract="0.89326582"
                           z3="4.11212"
                           zFract="0.24419384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05572"
                           xFract="0.22006854"
                           y3="0.11852"
                           yFract="0.02679166"
                           z3="6.41246"
                           zFract="0.38079707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60961"
                           xFract="0.36227182"
                           y3="2.14936"
                           yFract="0.48586262"
                           z3="16.74349"
                           zFract="0.99429422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3099"
                           xFract="0.06165278"
                           y3="1.08224"
                           yFract="0.24464011"
                           z3="2.15416"
                           zFract="0.12792248"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2106"
                           xFract="0.8797923"
                           y3="3.95518"
                           yFract="0.8940683"
                           z3="12.54867"
                           zFract="0.74518933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.35382"
                           xFract="0.61872055"
                           y3="1.39726"
                           yFract="0.31585092"
                           z3="14.69552"
                           zFract="0.87267771"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27844"
                           xFract="0.8901219"
                           y3="3.92907"
                           yFract="0.88816615"
                           z3="8.37608"
                           zFract="0.49740454"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22448"
                           xFract="0.05026793"
                           y3="0.83356"
                           yFract="0.18842606"
                           z3="10.60771"
                           zFract="0.6299275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52167"
                           xFract="0.88447321"
                           y3="1.72576"
                           yFract="0.39010855"
                           z3="4.21306"
                           zFract="0.25018806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07043"
                           xFract="0.27444552"
                           y3="2.55017"
                           yFract="0.57646551"
                           z3="6.39137"
                           zFract="0.37954466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.09221"
                           xFract="0.41267682"
                           y3="0.02739"
                           yFract="0.00619197"
                           z3="16.82922"
                           zFract="0.9993852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65625"
                           xFract="0.05093784"
                           y3="3.31938"
                           yFract="0.75034496"
                           z3="2.08276"
                           zFract="0.12368247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38607"
                           xFract="0.8671707"
                           y3="1.80754"
                           yFract="0.40859488"
                           z3="12.53426"
                           zFract="0.7443336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.09907"
                           xFract="0.61927031"
                           y3="3.57541"
                           yFract="0.80822111"
                           z3="14.61517"
                           zFract="0.86790622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.38844"
                           xFract="0.85010108"
                           y3="1.65241"
                           yFract="0.37352777"
                           z3="8.34756"
                           zFract="0.49571091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49981"
                           xFract="0.06655129"
                           y3="3.18656"
                           yFract="0.72032105"
                           z3="10.53973"
                           zFract="0.62589058"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3713"
                           xFract="0.39136763"
                           y3="4.10577"
                           yFract="0.92810857"
                           z3="4.12332"
                           zFract="0.24485894"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73282"
                           xFract="0.75773722"
                           y3="0.23873"
                           yFract="0.0539657"
                           z3="6.33836"
                           zFract="0.37639672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27558"
                           xFract="0.89740787"
                           y3="2.26644"
                           yFract="0.51232912"
                           z3="0.0057"
                           zFract="0.00033849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22876"
                           xFract="0.56632326"
                           y3="1.15028"
                           yFract="0.2600211"
                           z3="2.20044"
                           zFract="0.13067077"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53535"
                           xFract="0.34854554"
                           y3="4.01104"
                           yFract="0.90669484"
                           z3="12.65606"
                           zFract="0.75156657"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.25287"
                           xFract="0.108306"
                           y3="1.39623"
                           yFract="0.31561751"
                           z3="14.69534"
                           zFract="0.87266703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.30747"
                           xFract="0.38494402"
                           y3="3.93838"
                           yFract="0.89027011"
                           z3="8.58018"
                           zFract="0.5095248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.35834"
                           xFract="0.5582825"
                           y3="0.8547"
                           yFract="0.19320532"
                           z3="10.58752"
                           zFract="0.62872853"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86563"
                           xFract="0.37501751"
                           y3="1.81869"
                           yFract="0.41111478"
                           z3="4.3217"
                           zFract="0.25663953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31498"
                           xFract="0.72895928"
                           y3="2.43988"
                           yFract="0.551535"
                           z3="6.33561"
                           zFract="0.37623341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99014"
                           xFract="0.88402881"
                           y3="4.37451"
                           yFract="0.98885773"
                           z3="16.76262"
                           zFract="0.99543023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95246"
                           xFract="0.55977328"
                           y3="3.30294"
                           yFract="0.74662927"
                           z3="2.15184"
                           zFract="0.12778471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8971"
                           xFract="0.38837002"
                           y3="1.88232"
                           yFract="0.42549833"
                           z3="12.58175"
                           zFract="0.74715375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.40206"
                           xFract="0.11861264"
                           y3="3.47787"
                           yFract="0.78617165"
                           z3="14.73274"
                           zFract="0.87488798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90828"
                           xFract="0.36309018"
                           y3="1.63929"
                           yFract="0.37056144"
                           z3="8.40083"
                           zFract="0.49887429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21715"
                           xFract="0.5825609"
                           y3="3.0461"
                           yFract="0.68857069"
                           z3="10.59539"
                           zFract="0.62919589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.411">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.20848"
                           xFract="0.87933659"
                           y3="3.95482"
                           yFract="0.89398692"
                           z3="4.12158"
                           zFract="0.24475561"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06114"
                           xFract="0.21928841"
                           y3="0.10223"
                           yFract="0.02310931"
                           z3="6.4160"
                           zFract="0.38100729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62231"
                           xFract="0.36478516"
                           y3="2.1496"
                           yFract="0.48591688"
                           z3="16.74806"
                           zFract="0.9945656"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30676"
                           xFract="0.06280661"
                           y3="1.08701"
                           yFract="0.24571837"
                           z3="2.14769"
                           zFract="0.12753827"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.19834"
                           xFract="0.87636708"
                           y3="3.94611"
                           yFract="0.89201802"
                           z3="12.53613"
                           zFract="0.74444465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.34974"
                           xFract="0.61826768"
                           y3="1.40032"
                           yFract="0.31654263"
                           z3="14.7036"
                           zFract="0.87315754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27759"
                           xFract="0.88970345"
                           y3="3.92684"
                           yFract="0.88766206"
                           z3="8.37508"
                           zFract="0.49734516"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22403"
                           xFract="0.05136195"
                           y3="0.84246"
                           yFract="0.1904379"
                           z3="10.61634"
                           zFract="0.63043998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51435"
                           xFract="0.88345275"
                           y3="1.72941"
                           yFract="0.39093363"
                           z3="4.21646"
                           zFract="0.25038996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06514"
                           xFract="0.27507423"
                           y3="2.54657"
                           yFract="0.57565173"
                           z3="6.38479"
                           zFract="0.37915392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.0906"
                           xFract="0.41229156"
                           y3="0.02677"
                           yFract="0.00605182"
                           z3="16.82765"
                           zFract="0.99929197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65425"
                           xFract="0.05155994"
                           y3="3.32142"
                           yFract="0.7508061"
                           z3="2.07717"
                           zFract="0.12335052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38526"
                           xFract="0.86772532"
                           y3="1.81385"
                           yFract="0.41002125"
                           z3="12.52458"
                           zFract="0.74375877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.09407"
                           xFract="0.617029"
                           y3="3.56424"
                           yFract="0.80569613"
                           z3="14.61776"
                           zFract="0.86806002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.37965"
                           xFract="0.8484662"
                           y3="1.65317"
                           yFract="0.37369956"
                           z3="8.36371"
                           zFract="0.49666996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50082"
                           xFract="0.06565281"
                           y3="3.18036"
                           yFract="0.71891954"
                           z3="10.53963"
                           zFract="0.62588464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36525"
                           xFract="0.39298602"
                           y3="4.10961"
                           yFract="0.92897661"
                           z3="4.11814"
                           zFract="0.24455133"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74583"
                           xFract="0.75988627"
                           y3="0.23521"
                           yFract="0.05317001"
                           z3="6.34079"
                           zFract="0.37654102"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2790"
                           xFract="0.89702399"
                           y3="2.25712"
                           yFract="0.51022234"
                           z3="0.00516"
                           zFract="0.00030642"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22589"
                           xFract="0.56618526"
                           y3="1.15403"
                           yFract="0.26086879"
                           z3="2.19677"
                           zFract="0.13045283"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54111"
                           xFract="0.34569091"
                           y3="3.99576"
                           yFract="0.90324079"
                           z3="12.65059"
                           zFract="0.75124174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.25787"
                           xFract="0.10700845"
                           y3="1.39341"
                           yFract="0.31498005"
                           z3="14.69247"
                           zFract="0.87249659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.31824"
                           xFract="0.3833239"
                           y3="3.9427"
                           yFract="0.89124664"
                           z3="8.5837"
                           zFract="0.50973383"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.35346"
                           xFract="0.55739612"
                           y3="0.85531"
                           yFract="0.19334321"
                           z3="10.59835"
                           zFract="0.62937166"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86787"
                           xFract="0.3765049"
                           y3="1.82797"
                           yFract="0.41321252"
                           z3="4.31892"
                           zFract="0.25647444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33012"
                           xFract="0.73147671"
                           y3="2.43593"
                           yFract="0.5506421"
                           z3="6.33438"
                           zFract="0.37616037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99228"
                           xFract="0.88514624"
                           y3="4.38069"
                           yFract="0.99025472"
                           z3="16.75064"
                           zFract="0.99471881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9533"
                           xFract="0.56103294"
                           y3="3.31263"
                           yFract="0.7488197"
                           z3="2.1444"
                           zFract="0.1273429"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89359"
                           xFract="0.3878852"
                           y3="1.88411"
                           yFract="0.42590296"
                           z3="12.5770"
                           zFract="0.74687167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.40593"
                           xFract="0.11779287"
                           y3="3.47732"
                           yFract="0.78604732"
                           z3="14.7379"
                           zFract="0.87519441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91131"
                           xFract="0.36412075"
                           y3="1.64316"
                           yFract="0.37143626"
                           z3="8.40606"
                           zFract="0.49918487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21644"
                           xFract="0.58336566"
                           y3="3.05445"
                           yFract="0.69045821"
                           z3="10.60124"
                           zFract="0.62954328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.412">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21303"
                           xFract="0.88059691"
                           y3="3.95809"
                           yFract="0.8947261"
                           z3="4.13212"
                           zFract="0.24538152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06732"
                           xFract="0.21875087"
                           y3="0.08677"
                           yFract="0.01961458"
                           z3="6.41869"
                           zFract="0.38116703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63618"
                           xFract="0.36756032"
                           y3="2.15013"
                           yFract="0.48603669"
                           z3="16.75342"
                           zFract="0.9948839"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30372"
                           xFract="0.06399625"
                           y3="1.09227"
                           yFract="0.24690739"
                           z3="2.14076"
                           zFract="0.12712674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18566"
                           xFract="0.87296815"
                           y3="3.9380"
                           yFract="0.89018476"
                           z3="12.52497"
                           zFract="0.74378193"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.34493"
                           xFract="0.61759167"
                           y3="1.40267"
                           yFract="0.31707385"
                           z3="14.71182"
                           zFract="0.87364567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27618"
                           xFract="0.8891166"
                           y3="3.92409"
                           yFract="0.88704042"
                           z3="8.37511"
                           zFract="0.49734694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22368"
                           xFract="0.05259801"
                           y3="0.85279"
                           yFract="0.19277299"
                           z3="10.62365"
                           zFract="0.63087408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50706"
                           xFract="0.88253763"
                           y3="1.73394"
                           yFract="0.39195764"
                           z3="4.22032"
                           zFract="0.25061918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06126"
                           xFract="0.27537944"
                           y3="2.54255"
                           yFract="0.57474301"
                           z3="6.37822"
                           zFract="0.37876376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08854"
                           xFract="0.41179447"
                           y3="0.02594"
                           yFract="0.00586419"
                           z3="16.82625"
                           zFract="0.99920883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65151"
                           xFract="0.05237551"
                           y3="3.32389"
                           yFract="0.75136444"
                           z3="2.07188"
                           zFract="0.12303637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38534"
                           xFract="0.86837731"
                           y3="1.81948"
                           yFract="0.41129391"
                           z3="12.51573"
                           zFract="0.74323322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.08863"
                           xFract="0.61469589"
                           y3="3.55302"
                           yFract="0.80315985"
                           z3="14.62077"
                           zFract="0.86823877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.37199"
                           xFract="0.84710566"
                           y3="1.6544"
                           yFract="0.3739776"
                           z3="8.38075"
                           zFract="0.49768186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50121"
                           xFract="0.06476607"
                           y3="3.17319"
                           yFract="0.71729876"
                           z3="10.53887"
                           zFract="0.62583951"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35929"
                           xFract="0.39448507"
                           y3="4.11255"
                           yFract="0.92964119"
                           z3="4.11397"
                           zFract="0.2443037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75797"
                           xFract="0.76193735"
                           y3="0.23233"
                           yFract="0.05251899"
                           z3="6.34259"
                           zFract="0.37664791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28218"
                           xFract="0.89649027"
                           y3="2.24689"
                           yFract="0.50790985"
                           z3="0.00441"
                           zFract="0.00026188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22285"
                           xFract="0.56602189"
                           y3="1.15785"
                           yFract="0.2617323"
                           z3="2.19233"
                           zFract="0.13018917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54517"
                           xFract="0.34322221"
                           y3="3.98095"
                           yFract="0.89989299"
                           z3="12.64479"
                           zFract="0.75089731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.26277"
                           xFract="0.10559484"
                           y3="1.38939"
                           yFract="0.31407133"
                           z3="14.68894"
                           zFract="0.87228697"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.32856"
                           xFract="0.38169016"
                           y3="3.94612"
                           yFract="0.89201973"
                           z3="8.58639"
                           zFract="0.50989357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.34853"
                           xFract="0.55653046"
                           y3="0.85619"
                           yFract="0.19354213"
                           z3="10.60864"
                           zFract="0.62998272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87065"
                           xFract="0.37807313"
                           y3="1.83703"
                           yFract="0.41526053"
                           z3="4.31556"
                           zFract="0.25627491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.34582"
                           xFract="0.73404048"
                           y3="2.43142"
                           yFract="0.54962262"
                           z3="6.33258"
                           zFract="0.37605348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99477"
                           xFract="0.88632428"
                           y3="4.3868"
                           yFract="0.99163588"
                           z3="16.73897"
                           zFract="0.9940258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95364"
                           xFract="0.56220941"
                           y3="3.32245"
                           yFract="0.75103951"
                           z3="2.13613"
                           zFract="0.12685179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88961"
                           xFract="0.38720665"
                           y3="1.8850"
                           yFract="0.42610415"
                           z3="12.57319"
                           zFract="0.74664542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.41095"
                           xFract="0.11685421"
                           y3="3.47771"
                           yFract="0.78613548"
                           z3="14.74363"
                           zFract="0.87553468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91431"
                           xFract="0.3652144"
                           y3="1.64764"
                           yFract="0.37244896"
                           z3="8.41208"
                           zFract="0.49954236"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21414"
                           xFract="0.58389307"
                           y3="3.0631"
                           yFract="0.69241354"
                           z3="10.60522"
                           zFract="0.62977963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.413">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.21794"
                           xFract="0.88194127"
                           y3="3.96148"
                           yFract="0.89549241"
                           z3="4.1436"
                           zFract="0.24606325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07433"
                           xFract="0.21848319"
                           y3="0.07226"
                           yFract="0.0163346"
                           z3="6.42054"
                           zFract="0.38127689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65115"
                           xFract="0.37058247"
                           y3="2.15094"
                           yFract="0.48621979"
                           z3="16.75952"
                           zFract="0.99524614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3008"
                           xFract="0.06521778"
                           y3="1.09802"
                           yFract="0.24820718"
                           z3="2.1334"
                           zFract="0.12668967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17264"
                           xFract="0.86962134"
                           y3="3.93094"
                           yFract="0.88858884"
                           z3="12.51539"
                           zFract="0.74321303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.33941"
                           xFract="0.61669301"
                           y3="1.40428"
                           yFract="0.31743779"
                           z3="14.72008"
                           zFract="0.87413618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27417"
                           xFract="0.88835917"
                           y3="3.92087"
                           yFract="0.88631254"
                           z3="8.37621"
                           zFract="0.49741226"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22343"
                           xFract="0.05396935"
                           y3="0.86449"
                           yFract="0.19541778"
                           z3="10.62957"
                           zFract="0.63122563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49988"
                           xFract="0.88174125"
                           y3="1.73933"
                           yFract="0.39317604"
                           z3="4.22457"
                           zFract="0.25087156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0587"
                           xFract="0.27537311"
                           y3="2.53806"
                           yFract="0.57372805"
                           z3="6.37173"
                           zFract="0.37837836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08607"
                           xFract="0.41118661"
                           y3="0.02484"
                           yFract="0.00561554"
                           z3="16.82504"
                           zFract="0.99913698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64806"
                           xFract="0.05337867"
                           y3="3.32679"
                           yFract="0.75201999"
                           z3="2.06694"
                           zFract="0.12274302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38625"
                           xFract="0.86910024"
                           y3="1.8243"
                           yFract="0.41238347"
                           z3="12.50788"
                           zFract="0.74276706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.08273"
                           xFract="0.61227161"
                           y3="3.54179"
                           yFract="0.80062131"
                           z3="14.62414"
                           zFract="0.86843889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36554"
                           xFract="0.84603173"
                           y3="1.65607"
                           yFract="0.3743551"
                           z3="8.39862"
                           zFract="0.49874305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50102"
                           xFract="0.06389116"
                           y3="3.16512"
                           yFract="0.71547454"
                           z3="10.53737"
                           zFract="0.62575043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35343"
                           xFract="0.39586509"
                           y3="4.11461"
                           yFract="0.93010686"
                           z3="4.11079"
                           zFract="0.24411486"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76919"
                           xFract="0.76388517"
                           y3="0.23013"
                           yFract="0.05202168"
                           z3="6.34382"
                           zFract="0.37672096"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28519"
                           xFract="0.89582495"
                           y3="2.23579"
                           yFract="0.5054007"
                           z3="0.00349"
                           zFract="0.00020725"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21966"
                           xFract="0.56584046"
                           y3="1.16177"
                           yFract="0.26261841"
                           z3="2.18713"
                           zFract="0.12988037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54756"
                           xFract="0.34114033"
                           y3="3.96667"
                           yFract="0.896665"
                           z3="12.63876"
                           zFract="0.75053922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.26758"
                           xFract="0.10406548"
                           y3="1.38419"
                           yFract="0.31289587"
                           z3="14.68476"
                           zFract="0.87203874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.33837"
                           xFract="0.38005453"
                           y3="3.94864"
                           yFract="0.89258937"
                           z3="8.58827"
                           zFract="0.51000521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.34352"
                           xFract="0.55567513"
                           y3="0.8573"
                           yFract="0.19379305"
                           z3="10.61833"
                           zFract="0.63055815"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87394"
                           xFract="0.37970956"
                           y3="1.84581"
                           yFract="0.41724525"
                           z3="4.31157"
                           zFract="0.25603797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.36199"
                           xFract="0.73662391"
                           y3="2.42627"
                           yFract="0.54845847"
                           z3="6.33029"
                           zFract="0.37591749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99762"
                           xFract="0.8875581"
                           y3="4.39278"
                           yFract="0.99298766"
                           z3="16.72762"
                           zFract="0.9933518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95354"
                           xFract="0.56332008"
                           y3="3.33245"
                           yFract="0.7533"
                           z3="2.1271"
                           zFract="0.12631556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88515"
                           xFract="0.38631884"
                           y3="1.88487"
                           yFract="0.42607476"
                           z3="12.57042"
                           zFract="0.74648093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.41712"
                           xFract="0.11579553"
                           y3="3.47903"
                           yFract="0.78643387"
                           z3="14.74986"
                           zFract="0.87590464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91721"
                           xFract="0.36635628"
                           y3="1.65272"
                           yFract="0.3735973"
                           z3="8.41883"
                           zFract="0.4999432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.21019"
                           xFract="0.58412799"
                           y3="3.07202"
                           yFract="0.6944299"
                           z3="10.60714"
                           zFract="0.62989365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.414">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22321"
                           xFract="0.88337532"
                           y3="3.96504"
                           yFract="0.89629715"
                           z3="4.15589"
                           zFract="0.24679308"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08218"
                           xFract="0.21850314"
                           y3="0.05884"
                           yFract="0.01330101"
                           z3="6.42154"
                           zFract="0.38133627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66716"
                           xFract="0.3738376"
                           y3="2.15201"
                           yFract="0.48646167"
                           z3="16.76627"
                           zFract="0.99564699"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29804"
                           xFract="0.06646111"
                           y3="1.10424"
                           yFract="0.24961321"
                           z3="2.12567"
                           zFract="0.12623064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.15935"
                           xFract="0.86635164"
                           y3="3.92503"
                           yFract="0.88725288"
                           z3="12.50757"
                           zFract="0.74274865"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3332"
                           xFract="0.61556887"
                           y3="1.40509"
                           yFract="0.31762089"
                           z3="14.72829"
                           zFract="0.87462373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27153"
                           xFract="0.88743094"
                           y3="3.91723"
                           yFract="0.88548972"
                           z3="8.3784"
                           zFract="0.49754231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22326"
                           xFract="0.05547308"
                           y3="0.8775"
                           yFract="0.19835869"
                           z3="10.6340"
                           zFract="0.6314887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4929"
                           xFract="0.88107782"
                           y3="1.74555"
                           yFract="0.39458207"
                           z3="4.22911"
                           zFract="0.25114117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05734"
                           xFract="0.27507422"
                           y3="2.53306"
                           yFract="0.5725978"
                           z3="6.36538"
                           zFract="0.37800127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.08322"
                           xFract="0.41046818"
                           y3="0.02342"
                           yFract="0.00529455"
                           z3="16.82403"
                           zFract="0.999077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64395"
                           xFract="0.05456416"
                           y3="3.33016"
                           yFract="0.75278178"
                           z3="2.06235"
                           zFract="0.12247045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38792"
                           xFract="0.86987022"
                           y3="1.82822"
                           yFract="0.41326959"
                           z3="12.50123"
                           zFract="0.74237215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.07635"
                           xFract="0.60975901"
                           y3="3.53061"
                           yFract="0.79809407"
                           z3="14.62782"
                           zFract="0.86865742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36034"
                           xFract="0.84524433"
                           y3="1.65811"
                           yFract="0.37481624"
                           z3="8.41727"
                           zFract="0.49985056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50032"
                           xFract="0.06302679"
                           y3="3.15626"
                           yFract="0.71347174"
                           z3="10.53508"
                           zFract="0.62561444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34767"
                           xFract="0.39712606"
                           y3="4.11579"
                           yFract="0.9303736"
                           z3="4.10861"
                           zFract="0.2439854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77943"
                           xFract="0.76571687"
                           y3="0.2286"
                           yFract="0.05167583"
                           z3="6.34451"
                           zFract="0.37676193"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28809"
                           xFract="0.89504767"
                           y3="2.22389"
                           yFract="0.50271071"
                           z3="0.00242"
                           zFract="0.00014371"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21633"
                           xFract="0.56564745"
                           y3="1.16583"
                           yFract="0.26353618"
                           z3="2.18119"
                           zFract="0.12952763"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54835"
                           xFract="0.33944175"
                           y3="3.95301"
                           yFract="0.89357716"
                           z3="12.6326"
                           zFract="0.75017342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.2723"
                           xFract="0.10242489"
                           y3="1.37785"
                           yFract="0.31146271"
                           z3="14.67997"
                           zFract="0.87175429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34762"
                           xFract="0.37842228"
                           y3="3.95022"
                           yFract="0.89294653"
                           z3="8.58934"
                           zFract="0.51006876"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.33837"
                           xFract="0.55481388"
                           y3="0.8586"
                           yFract="0.19408691"
                           z3="10.62735"
                           zFract="0.6310938"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87774"
                           xFract="0.38141192"
                           y3="1.85429"
                           yFract="0.41916215"
                           z3="4.3069"
                           zFract="0.25576064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.37852"
                           xFract="0.73919871"
                           y3="2.42042"
                           yFract="0.54713608"
                           z3="6.32759"
                           zFract="0.37575715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.00085"
                           xFract="0.88884709"
                           y3="4.39859"
                           yFract="0.99430101"
                           z3="16.71663"
                           zFract="0.99269917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95306"
                           xFract="0.56438123"
                           y3="3.34267"
                           yFract="0.75561023"
                           z3="2.11735"
                           zFract="0.12573656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88028"
                           xFract="0.38522306"
                           y3="1.88361"
                           yFract="0.42578994"
                           z3="12.56876"
                           zFract="0.74638235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.42444"
                           xFract="0.1146191"
                           y3="3.4813"
                           yFract="0.786947"
                           z3="14.75651"
                           zFract="0.87629954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91991"
                           xFract="0.3675257"
                           y3="1.65839"
                           yFract="0.374879"
                           z3="8.42623"
                           zFract="0.50038264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.20455"
                           xFract="0.58406144"
                           y3="3.0812"
                           yFract="0.69650504"
                           z3="10.60686"
                           zFract="0.62987702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.415">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22884"
                           xFract="0.88490471"
                           y3="3.96882"
                           yFract="0.89715162"
                           z3="4.16885"
                           zFract="0.24756269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09091"
                           xFract="0.21882874"
                           y3="0.0466"
                           yFract="0.01053416"
                           z3="6.42171"
                           zFract="0.38134637"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68412"
                           xFract="0.37730357"
                           y3="2.1533"
                           yFract="0.48675327"
                           z3="16.77359"
                           zFract="0.99608168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29548"
                           xFract="0.0677184"
                           y3="1.11093"
                           yFract="0.25112548"
                           z3="2.11763"
                           zFract="0.12575319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1459"
                           xFract="0.86319078"
                           y3="3.92036"
                           yFract="0.88619723"
                           z3="12.50165"
                           zFract="0.74239709"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.32633"
                           xFract="0.61421944"
                           y3="1.40505"
                           yFract="0.31761184"
                           z3="14.73633"
                           zFract="0.87510117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26824"
                           xFract="0.88633704"
                           y3="3.91325"
                           yFract="0.88459004"
                           z3="8.38171"
                           zFract="0.49773887"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22317"
                           xFract="0.05709453"
                           y3="0.89169"
                           yFract="0.20156633"
                           z3="10.63688"
                           zFract="0.63165973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48623"
                           xFract="0.88056777"
                           y3="1.75259"
                           yFract="0.39617346"
                           z3="4.23386"
                           zFract="0.25142324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05704"
                           xFract="0.2745034"
                           y3="2.52749"
                           yFract="0.5713387"
                           z3="6.35925"
                           zFract="0.37763725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.0800"
                           xFract="0.40963098"
                           y3="0.02159"
                           yFract="0.00488088"
                           z3="16.82324"
                           zFract="0.99903009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.63921"
                           xFract="0.05592497"
                           y3="3.33399"
                           yFract="0.75364755"
                           z3="2.05815"
                           zFract="0.12222103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39026"
                           xFract="0.87065835"
                           y3="1.83114"
                           yFract="0.41392965"
                           z3="12.49594"
                           zFract="0.74205801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06946"
                           xFract="0.60715674"
                           y3="3.51952"
                           yFract="0.79558717"
                           z3="14.63175"
                           zFract="0.8688908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35647"
                           xFract="0.84475459"
                           y3="1.66048"
                           yFract="0.37535198"
                           z3="8.43664"
                           zFract="0.50100083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49917"
                           xFract="0.06217479"
                           y3="3.14673"
                           yFract="0.71131749"
                           z3="10.53196"
                           zFract="0.62542916"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34204"
                           xFract="0.39826551"
                           y3="4.11612"
                           yFract="0.9304482"
                           z3="4.10741"
                           zFract="0.24391414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78868"
                           xFract="0.76742937"
                           y3="0.22773"
                           yFract="0.05147917"
                           z3="6.34472"
                           zFract="0.3767744"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29095"
                           xFract="0.89418005"
                           y3="2.21126"
                           yFract="0.4998557"
                           z3="0.00128"
                           zFract="0.00007601"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21291"
                           xFract="0.56545603"
                           y3="1.17006"
                           yFract="0.26449237"
                           z3="2.17455"
                           zFract="0.12913332"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54758"
                           xFract="0.33812656"
                           y3="3.94004"
                           yFract="0.8906453"
                           z3="12.62643"
                           zFract="0.74980702"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.27696"
                           xFract="0.10067511"
                           y3="1.37044"
                           yFract="0.30978768"
                           z3="14.6746"
                           zFract="0.8714354"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35625"
                           xFract="0.37680969"
                           y3="3.9509"
                           yFract="0.89310024"
                           z3="8.58959"
                           zFract="0.5100836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.33304"
                           xFract="0.5539366"
                           y3="0.86007"
                           yFract="0.1944192"
                           z3="10.63566"
                           zFract="0.63158728"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88203"
                           xFract="0.3831729"
                           y3="1.86244"
                           yFract="0.42100446"
                           z3="4.30151"
                           zFract="0.25544056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3953"
                           xFract="0.74173994"
                           y3="2.41384"
                           yFract="0.54564868"
                           z3="6.32459"
                           zFract="0.375579"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.00449"
                           xFract="0.89019036"
                           y3="4.40417"
                           yFract="0.99556237"
                           z3="16.70603"
                           zFract="0.9920697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95227"
                           xFract="0.56540995"
                           y3="3.35314"
                           yFract="0.75797697"
                           z3="2.10696"
                           zFract="0.12511956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87503"
                           xFract="0.38391725"
                           y3="1.88115"
                           yFract="0.42523385"
                           z3="12.56826"
                           zFract="0.74635266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.43288"
                           xFract="0.11332853"
                           y3="3.4845"
                           yFract="0.78767036"
                           z3="14.76351"
                           zFract="0.87671523"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92234"
                           xFract="0.36870555"
                           y3="1.66462"
                           yFract="0.37628729"
                           z3="8.43424"
                           zFract="0.50085831"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.19719"
                           xFract="0.58368305"
                           y3="3.0906"
                           yFract="0.6986299"
                           z3="10.60426"
                           zFract="0.62972262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;;s4s9s19;s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.416">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.23485"
                           xFract="0.88653901"
                           y3="3.97287"
                           yFract="0.89806713"
                           z3="4.18234"
                           zFract="0.24836378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.10051"
                           xFract="0.21947385"
                           y3="0.03568"
                           yFract="0.0080657"
                           z3="6.42108"
                           zFract="0.38130896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70196"
                           xFract="0.38096556"
                           y3="2.1548"
                           yFract="0.48709235"
                           z3="16.78138"
                           zFract="0.99654428"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29315"
                           xFract="0.06898266"
                           y3="1.11808"
                           yFract="0.25274174"
                           z3="2.10934"
                           zFract="0.1252609"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1324"
                           xFract="0.86016819"
                           y3="3.9170"
                           yFract="0.8854377"
                           z3="12.49773"
                           zFract="0.74216431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.31881"
                           xFract="0.61264444"
                           y3="1.40414"
                           yFract="0.31740614"
                           z3="14.74412"
                           zFract="0.87556377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26431"
                           xFract="0.88508732"
                           y3="3.9090"
                           yFract="0.88362933"
                           z3="8.38611"
                           zFract="0.49800016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22316"
                           xFract="0.05882012"
                           y3="0.90694"
                           yFract="0.20501359"
                           z3="10.63819"
                           zFract="0.63173752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47996"
                           xFract="0.88022079"
                           y3="1.76038"
                           yFract="0.39793439"
                           z3="4.23869"
                           zFract="0.25171007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05767"
                           xFract="0.27368271"
                           y3="2.52132"
                           yFract="0.56994397"
                           z3="6.35339"
                           zFract="0.37728926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.07646"
                           xFract="0.40867915"
                           y3="0.0193"
                           yFract="0.00436322"
                           z3="16.8227"
                           zFract="0.99899802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6339"
                           xFract="0.05745162"
                           y3="3.3383"
                           yFract="0.75462182"
                           z3="2.05435"
                           zFract="0.12199537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3932"
                           xFract="0.87144186"
                           y3="1.83298"
                           yFract="0.41434559"
                           z3="12.49217"
                           zFract="0.74183413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.06203"
                           xFract="0.60446458"
                           y3="3.50857"
                           yFract="0.79311193"
                           z3="14.63589"
                           zFract="0.86913665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35396"
                           xFract="0.84456047"
                           y3="1.66311"
                           yFract="0.37594649"
                           z3="8.45665"
                           zFract="0.5021891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49767"
                           xFract="0.06132914"
                           y3="3.13665"
                           yFract="0.7090389"
                           z3="10.52802"
                           zFract="0.62519519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33651"
                           xFract="0.39929158"
                           y3="4.11562"
                           yFract="0.93033517"
                           z3="4.10715"
                           zFract="0.2438987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7969"
                           xFract="0.76901482"
                           y3="0.22752"
                           yFract="0.0514317"
                           z3="6.3445"
                           zFract="0.37676134"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29387"
                           xFract="0.89324732"
                           y3="2.19795"
                           yFract="0.49684698"
                           z3="0.00009"
                           zFract="0.00000534"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20941"
                           xFract="0.56527155"
                           y3="1.17449"
                           yFract="0.26549377"
                           z3="2.16726"
                           zFract="0.12870041"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54533"
                           xFract="0.33718699"
                           y3="3.92783"
                           yFract="0.88788523"
                           z3="12.62035"
                           zFract="0.74944597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.28159"
                           xFract="0.09881705"
                           y3="1.36202"
                           yFract="0.30788434"
                           z3="14.66869"
                           zFract="0.87108444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36421"
                           xFract="0.37522427"
                           y3="3.95066"
                           yFract="0.89304599"
                           z3="8.58903"
                           zFract="0.51005035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.32748"
                           xFract="0.55303125"
                           y3="0.86169"
                           yFract="0.1947854"
                           z3="10.64318"
                           zFract="0.63203384"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88678"
                           xFract="0.38498099"
                           y3="1.87021"
                           yFract="0.42276087"
                           z3="4.29536"
                           zFract="0.25507535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41219"
                           xFract="0.74421454"
                           y3="2.40648"
                           yFract="0.54398495"
                           z3="6.32139"
                           zFract="0.37538897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.00855"
                           xFract="0.89158533"
                           y3="4.40948"
                           yFract="0.9967627"
                           z3="16.69587"
                           zFract="0.99146636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95122"
                           xFract="0.56642281"
                           y3="3.36392"
                           yFract="0.76041379"
                           z3="2.0960"
                           zFract="0.12446871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86948"
                           xFract="0.38240917"
                           y3="1.87742"
                           yFract="0.42439068"
                           z3="12.56894"
                           zFract="0.74639304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.44243"
                           xFract="0.11192125"
                           y3="3.48859"
                           yFract="0.7885949"
                           z3="14.77075"
                           zFract="0.87714517"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92442"
                           xFract="0.36987792"
                           y3="1.67139"
                           yFract="0.37781765"
                           z3="8.44276"
                           zFract="0.50136426"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.18811"
                           xFract="0.58299168"
                           y3="3.10021"
                           yFract="0.70080224"
                           z3="10.59929"
                           zFract="0.62942748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;;s4s9s19;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.417">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.24121"
                           xFract="0.88827912"
                           y3="3.97725"
                           yFract="0.89905723"
                           z3="4.19622"
                           zFract="0.24918803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11095"
                           xFract="0.22044503"
                           y3="0.02619"
                           yFract="0.00592049"
                           z3="6.41966"
                           zFract="0.38122463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72058"
                           xFract="0.38480058"
                           y3="2.15648"
                           yFract="0.48747212"
                           z3="16.78956"
                           zFract="0.99703004"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29109"
                           xFract="0.0702438"
                           y3="1.12567"
                           yFract="0.25445746"
                           z3="2.10086"
                           zFract="0.12475732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11897"
                           xFract="0.85731302"
                           y3="3.9150"
                           yFract="0.8849856"
                           z3="12.49585"
                           zFract="0.74205267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3107"
                           xFract="0.61084882"
                           y3="1.4023"
                           yFract="0.3169902"
                           z3="14.75155"
                           zFract="0.876005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25972"
                           xFract="0.88368467"
                           y3="3.90454"
                           yFract="0.88262115"
                           z3="8.39155"
                           zFract="0.49832321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22321"
                           xFract="0.06063569"
                           y3="0.92309"
                           yFract="0.2086643"
                           z3="10.63789"
                           zFract="0.6317197"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47418"
                           xFract="0.88004998"
                           y3="1.76888"
                           yFract="0.39985581"
                           z3="4.24346"
                           zFract="0.25199333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05909"
                           xFract="0.27263163"
                           y3="2.51448"
                           yFract="0.56839779"
                           z3="6.34784"
                           zFract="0.37695968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.07264"
                           xFract="0.40761034"
                           y3="0.01646"
                           yFract="0.00372124"
                           z3="16.82241"
                           zFract="0.9989808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62808"
                           xFract="0.05913236"
                           y3="3.34309"
                           yFract="0.7557046"
                           z3="2.05097"
                           zFract="0.12179466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39664"
                           xFract="0.87219441"
                           y3="1.83368"
                           yFract="0.41450382"
                           z3="12.49008"
                           zFract="0.74171002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.0540"
                           xFract="0.60167644"
                           y3="3.49781"
                           yFract="0.79067963"
                           z3="14.6402"
                           zFract="0.8693926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35285"
                           xFract="0.84466078"
                           y3="1.66592"
                           yFract="0.37658169"
                           z3="8.47719"
                           zFract="0.50340885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49594"
                           xFract="0.06048331"
                           y3="3.12617"
                           yFract="0.7066699"
                           z3="10.52326"
                           zFract="0.62491252"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3311"
                           xFract="0.400206"
                           y3="4.11434"
                           yFract="0.93004583"
                           z3="4.10782"
                           zFract="0.24393849"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80408"
                           xFract="0.77046562"
                           y3="0.22792"
                           yFract="0.05152212"
                           z3="6.34394"
                           zFract="0.37672808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29692"
                           xFract="0.89227448"
                           y3="2.18406"
                           yFract="0.49370714"
                           z3="16.83848"
                           zFract="0.9999351"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20588"
                           xFract="0.56510607"
                           y3="1.17914"
                           yFract="0.2665449"
                           z3="2.15938"
                           zFract="0.12823247"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54169"
                           xFract="0.33661335"
                           y3="3.91645"
                           yFract="0.88531278"
                           z3="12.61447"
                           zFract="0.74909679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.28622"
                           xFract="0.09685387"
                           y3="1.35267"
                           yFract="0.30577078"
                           z3="14.6623"
                           zFract="0.87070498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37146"
                           xFract="0.37368178"
                           y3="3.94957"
                           yFract="0.89279959"
                           z3="8.58764"
                           zFract="0.5099678"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.32163"
                           xFract="0.55208382"
                           y3="0.86344"
                           yFract="0.19518099"
                           z3="10.64987"
                           zFract="0.63243112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89199"
                           xFract="0.38683392"
                           y3="1.87758"
                           yFract="0.42442686"
                           z3="4.28842"
                           zFract="0.25466323"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42905"
                           xFract="0.74659737"
                           y3="2.39836"
                           yFract="0.54214943"
                           z3="6.31813"
                           zFract="0.37519538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01305"
                           xFract="0.89302913"
                           y3="4.41446"
                           yFract="0.99788843"
                           z3="16.6862"
                           zFract="0.99089211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9500"
                           xFract="0.56743968"
                           y3="3.37503"
                           yFract="0.7629252"
                           z3="2.08456"
                           zFract="0.12378936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86372"
                           xFract="0.38071305"
                           y3="1.87239"
                           yFract="0.42325365"
                           z3="12.57079"
                           zFract="0.7465029"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.45306"
                           xFract="0.11039974"
                           y3="3.49354"
                           yFract="0.78971384"
                           z3="14.77811"
                           zFract="0.87758223"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92609"
                           xFract="0.37102654"
                           y3="1.67866"
                           yFract="0.37946103"
                           z3="8.45173"
                           zFract="0.50189693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.17732"
                           xFract="0.58198702"
                           y3="3.11001"
                           yFract="0.70301753"
                           z3="10.59194"
                           zFract="0.62899101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;s3s6s11;s4s9;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14s19;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.418">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.24793"
                           xFract="0.89013153"
                           y3="3.9820"
                           yFract="0.90013096"
                           z3="4.21031"
                           zFract="0.25002475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.12219"
                           xFract="0.221748"
                           y3="0.01825"
                           yFract="0.00412566"
                           z3="6.4175"
                           zFract="0.38109636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73986"
                           xFract="0.38878176"
                           y3="2.15831"
                           yFract="0.4878858"
                           z3="16.79801"
                           zFract="0.99753183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28933"
                           xFract="0.07149368"
                           y3="1.13368"
                           yFract="0.25626812"
                           z3="2.09225"
                           zFract="0.12424603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10571"
                           xFract="0.85464823"
                           y3="3.91439"
                           yFract="0.8848477"
                           z3="12.4960"
                           zFract="0.74206158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.30202"
                           xFract="0.60883537"
                           y3="1.39952"
                           yFract="0.31636178"
                           z3="14.75853"
                           zFract="0.8764195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25451"
                           xFract="0.88214821"
                           y3="3.89997"
                           yFract="0.8815881"
                           z3="8.39798"
                           zFract="0.49870505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22334"
                           xFract="0.06251358"
                           y3="0.93993"
                           yFract="0.21247098"
                           z3="10.63599"
                           zFract="0.63160687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46902"
                           xFract="0.8800695"
                           y3="1.77799"
                           yFract="0.40191512"
                           z3="4.24804"
                           zFract="0.25226531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06116"
                           xFract="0.27137645"
                           y3="2.50696"
                           yFract="0.5666979"
                           z3="6.34265"
                           zFract="0.37665148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.06859"
                           xFract="0.40642642"
                           y3="0.0130"
                           yFract="0.0029391"
                           z3="16.82239"
                           zFract="0.99897961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62181"
                           xFract="0.06095206"
                           y3="3.34833"
                           yFract="0.75688911"
                           z3="2.04803"
                           zFract="0.12162007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40046"
                           xFract="0.87288798"
                           y3="1.8332"
                           yFract="0.41439532"
                           z3="12.48977"
                           zFract="0.74169161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.04535"
                           xFract="0.59879179"
                           y3="3.48727"
                           yFract="0.78829706"
                           z3="14.64465"
                           zFract="0.86965685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35317"
                           xFract="0.84505119"
                           y3="1.66882"
                           yFract="0.37723724"
                           z3="8.49813"
                           zFract="0.50465235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49409"
                           xFract="0.05963272"
                           y3="3.11544"
                           yFract="0.70424439"
                           z3="10.51775"
                           zFract="0.62458532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32578"
                           xFract="0.40102028"
                           y3="4.11233"
                           yFract="0.92959147"
                           z3="4.10937"
                           zFract="0.24403054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81019"
                           xFract="0.77177251"
                           y3="0.2289"
                           yFract="0.05174365"
                           z3="6.34311"
                           zFract="0.37667879"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30019"
                           xFract="0.89128933"
                           y3="2.16968"
                           yFract="0.49045655"
                           z3="16.83735"
                           zFract="0.99986799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20234"
                           xFract="0.56496688"
                           y3="1.18404"
                           yFract="0.26765254"
                           z3="2.15098"
                           zFract="0.12773364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53673"
                           xFract="0.3364021"
                           y3="3.90599"
                           yFract="0.8829483"
                           z3="12.6089"
                           zFract="0.74876602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.2909"
                           xFract="0.09478597"
                           y3="1.34248"
                           yFract="0.30346733"
                           z3="14.65547"
                           zFract="0.87029939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37795"
                           xFract="0.37219313"
                           y3="3.94764"
                           yFract="0.89236331"
                           z3="8.58542"
                           zFract="0.50983597"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.31546"
                           xFract="0.55108617"
                           y3="0.8653"
                           yFract="0.19560144"
                           z3="10.65569"
                           zFract="0.63277674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89761"
                           xFract="0.38871625"
                           y3="1.8845"
                           yFract="0.42599112"
                           z3="4.28065"
                           zFract="0.25420182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44572"
                           xFract="0.74885711"
                           y3="2.38948"
                           yFract="0.54014211"
                           z3="6.31497"
                           zFract="0.37500773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01799"
                           xFract="0.89451613"
                           y3="4.41906"
                           yFract="0.99892826"
                           z3="16.67709"
                           zFract="0.99035113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94865"
                           xFract="0.56847406"
                           y3="3.38652"
                           yFract="0.76552252"
                           z3="2.07275"
                           zFract="0.12308804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85787"
                           xFract="0.37884898"
                           y3="1.86603"
                           yFract="0.42181597"
                           z3="12.57378"
                           zFract="0.74668046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.46474"
                           xFract="0.10876084"
                           y3="3.49927"
                           yFract="0.7910091"
                           z3="14.78548"
                           zFract="0.87801989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9273"
                           xFract="0.37213258"
                           y3="1.68635"
                           yFract="0.38119935"
                           z3="8.46104"
                           zFract="0.5024498"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.16491"
                           xFract="0.58068444"
                           y3="3.11998"
                           yFract="0.70527124"
                           z3="10.58229"
                           zFract="0.62841796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;s3s6s11;s4s9;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14s19;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.419">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.25498"
                           xFract="0.89209375"
                           y3="3.98715"
                           yFract="0.90129512"
                           z3="4.22446"
                           zFract="0.25086503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13414"
                           xFract="0.22337759"
                           y3="0.01197"
                           yFract="0.00270607"
                           z3="6.41464"
                           zFract="0.38092653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75968"
                           xFract="0.39287996"
                           y3="2.16024"
                           yFract="0.48832208"
                           z3="16.80662"
                           zFract="0.99804313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28793"
                           xFract="0.07271829"
                           y3="1.14209"
                           yFract="0.2581692"
                           z3="2.08358"
                           zFract="0.12373117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09276"
                           xFract="0.85219898"
                           y3="3.91515"
                           yFract="0.8850195"
                           z3="12.4981"
                           zFract="0.74218628"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.29283"
                           xFract="0.60661358"
                           y3="1.39578"
                           yFract="0.31551635"
                           z3="14.76496"
                           zFract="0.87680133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24871"
                           xFract="0.88049399"
                           y3="3.89538"
                           yFract="0.88055053"
                           z3="8.4053"
                           zFract="0.49913974"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22355"
                           xFract="0.06443006"
                           y3="0.95725"
                           yFract="0.21638616"
                           z3="10.6325"
                           zFract="0.63139962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46459"
                           xFract="0.88029182"
                           y3="1.78763"
                           yFract="0.40409424"
                           z3="4.25226"
                           zFract="0.25251591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06371"
                           xFract="0.26994479"
                           y3="2.49871"
                           yFract="0.56483298"
                           z3="6.33785"
                           zFract="0.37636643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.06436"
                           xFract="0.40513041"
                           y3="0.00886"
                           yFract="0.00200326"
                           z3="16.82265"
                           zFract="0.99899505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61518"
                           xFract="0.06289309"
                           y3="3.35402"
                           yFract="0.75817533"
                           z3="2.04554"
                           zFract="0.1214722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40455"
                           xFract="0.87349877"
                           y3="1.83152"
                           yFract="0.41401556"
                           z3="12.49134"
                           zFract="0.74178485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.03603"
                           xFract="0.59580763"
                           y3="3.47701"
                           yFract="0.78597779"
                           z3="14.64921"
                           zFract="0.86992764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35492"
                           xFract="0.84572268"
                           y3="1.67173"
                           yFract="0.37789504"
                           z3="8.5193"
                           zFract="0.50590951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49227"
                           xFract="0.05876947"
                           y3="3.10465"
                           yFract="0.70180531"
                           z3="10.5116"
                           zFract="0.62422011"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32054"
                           xFract="0.40174205"
                           y3="4.10964"
                           yFract="0.9289834"
                           z3="4.11175"
                           zFract="0.24417187"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81524"
                           xFract="0.7729284"
                           y3="0.23038"
                           yFract="0.0520782"
                           z3="6.3421"
                           zFract="0.37661882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30378"
                           xFract="0.89032501"
                           y3="2.15493"
                           yFract="0.48712231"
                           z3="16.83632"
                           zFract="0.99980683"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19886"
                           xFract="0.56486996"
                           y3="1.18921"
                           yFract="0.26882122"
                           z3="2.14216"
                           zFract="0.12720988"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53056"
                           xFract="0.33653623"
                           y3="3.89649"
                           yFract="0.88080083"
                           z3="12.60373"
                           zFract="0.74845901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.29568"
                           xFract="0.09261485"
                           y3="1.33155"
                           yFract="0.3009966"
                           z3="14.64827"
                           zFract="0.86987182"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38364"
                           xFract="0.37077632"
                           y3="3.94496"
                           yFract="0.8917575"
                           z3="8.58236"
                           zFract="0.50965426"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.30891"
                           xFract="0.55002658"
                           y3="0.86727"
                           yFract="0.19604676"
                           z3="10.66059"
                           zFract="0.63306772"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.90364"
                           xFract="0.39062686"
                           y3="1.89096"
                           yFract="0.42745141"
                           z3="4.27207"
                           zFract="0.2536923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46202"
                           xFract="0.75096529"
                           y3="2.3799"
                           yFract="0.53797656"
                           z3="6.31209"
                           zFract="0.3748367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02338"
                           xFract="0.89604035"
                           y3="4.42321"
                           yFract="0.99986636"
                           z3="16.66863"
                           zFract="0.98984874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94726"
                           xFract="0.56954694"
                           y3="3.39842"
                           yFract="0.76821251"
                           z3="2.06068"
                           zFract="0.12237127"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85205"
                           xFract="0.37684386"
                           y3="1.85837"
                           yFract="0.42008443"
                           z3="12.57784"
                           zFract="0.74692156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.47741"
                           xFract="0.10700725"
                           y3="3.5057"
                           yFract="0.7924626"
                           z3="14.79275"
                           zFract="0.87845161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92804"
                           xFract="0.37318617"
                           y3="1.69439"
                           yFract="0.3830168"
                           z3="8.47058"
                           zFract="0.50301632"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.15097"
                           xFract="0.57909816"
                           y3="3.13009"
                           yFract="0.7075566"
                           z3="10.57048"
                           zFract="0.62771663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s9s15;s3s6s11;s4s9;s5s14s16;s3s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s3s14s19;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.420">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26235"
                           xFract="0.89417061"
                           y3="3.99276"
                           yFract="0.90256326"
                           z3="4.23852"
                           zFract="0.25169997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14669"
                           xFract="0.22532131"
                           y3="0.00743"
                           yFract="0.0016798"
                           z3="6.41113"
                           zFract="0.38071809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77989"
                           xFract="0.39706354"
                           y3="2.16225"
                           yFract="0.48877644"
                           z3="16.81527"
                           zFract="0.9985568"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2869"
                           xFract="0.07391003"
                           y3="1.15085"
                           yFract="0.2601494"
                           z3="2.07492"
                           zFract="0.1232169"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08021"
                           xFract="0.84998061"
                           y3="3.91726"
                           yFract="0.88549646"
                           z3="12.50205"
                           zFract="0.74242085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.28321"
                           xFract="0.60419684"
                           y3="1.39106"
                           yFract="0.3144494"
                           z3="14.77075"
                           zFract="0.87714517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24237"
                           xFract="0.87874197"
                           y3="3.89086"
                           yFract="0.87952878"
                           z3="8.41339"
                           zFract="0.49962015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22386"
                           xFract="0.06635184"
                           y3="0.97479"
                           yFract="0.22035108"
                           z3="10.6275"
                           zFract="0.6311027"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4610"
                           xFract="0.88072606"
                           y3="1.79769"
                           yFract="0.4063683"
                           z3="4.25593"
                           zFract="0.25273384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0666"
                           xFract="0.2683618"
                           y3="2.48971"
                           yFract="0.56279854"
                           z3="6.33348"
                           zFract="0.37610693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.06002"
                           xFract="0.40372697"
                           y3="0.00396"
                           yFract="0.00089561"
                           z3="16.82319"
                           zFract="0.99902712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60827"
                           xFract="0.06493754"
                           y3="3.36014"
                           yFract="0.75955876"
                           z3="2.04351"
                           zFract="0.12135165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40879"
                           xFract="0.87400217"
                           y3="1.82863"
                           yFract="0.41336227"
                           z3="12.49484"
                           zFract="0.74199269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.02601"
                           xFract="0.59272373"
                           y3="3.46708"
                           yFract="0.78373311"
                           z3="14.65386"
                           zFract="0.87020378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35809"
                           xFract="0.84666086"
                           y3="1.67454"
                           yFract="0.37853024"
                           z3="8.54051"
                           zFract="0.50716904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49063"
                           xFract="0.05788794"
                           y3="3.09401"
                           yFract="0.69940014"
                           z3="10.50496"
                           zFract="0.6238258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31536"
                           xFract="0.40238313"
                           y3="4.10634"
                           yFract="0.92823744"
                           z3="4.11491"
                           zFract="0.24435952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81924"
                           xFract="0.7739262"
                           y3="0.23228"
                           yFract="0.0525077"
                           z3="6.3410"
                           zFract="0.37655349"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30776"
                           xFract="0.88940877"
                           y3="2.13993"
                           yFract="0.48373157"
                           z3="16.83543"
                           zFract="0.99975398"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19547"
                           xFract="0.56482231"
                           y3="1.19466"
                           yFract="0.27005319"
                           z3="2.13301"
                           zFract="0.12666651"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52331"
                           xFract="0.33699933"
                           y3="3.88803"
                           yFract="0.87888845"
                           z3="12.59905"
                           zFract="0.74818109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.30062"
                           xFract="0.09034459"
                           y3="1.32002"
                           yFract="0.29839024"
                           z3="14.64078"
                           zFract="0.86942704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38849"
                           xFract="0.3694471"
                           y3="3.9416"
                           yFract="0.89099797"
                           z3="8.57846"
                           zFract="0.50942266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.30197"
                           xFract="0.54890419"
                           y3="0.86936"
                           yFract="0.1965192"
                           z3="10.66458"
                           zFract="0.63330466"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91003"
                           xFract="0.39255029"
                           y3="1.89691"
                           yFract="0.4287964"
                           z3="4.26267"
                           zFract="0.25313409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47776"
                           xFract="0.75289151"
                           y3="2.36968"
                           yFract="0.53566633"
                           z3="6.30965"
                           zFract="0.37469181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.5833"
                           xFract="0.89759351"
                           y3="0.00305"
                           yFract="0.00069046"
                           z3="16.66088"
                           zFract="0.98938851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94589"
                           xFract="0.57067122"
                           y3="3.41074"
                           yFract="0.77099744"
                           z3="2.04847"
                           zFract="0.1216462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84641"
                           xFract="0.37473043"
                           y3="1.84944"
                           yFract="0.4180658"
                           z3="12.5829"
                           zFract="0.74722204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.49102"
                           xFract="0.1051352"
                           y3="3.51271"
                           yFract="0.79404721"
                           z3="14.79977"
                           zFract="0.87886849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92827"
                           xFract="0.37416817"
                           y3="1.70268"
                           yFract="0.38489075"
                           z3="8.48022"
                           zFract="0.50358878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.13565"
                           xFract="0.57725868"
                           y3="3.14035"
                           yFract="0.70987587"
                           z3="10.55673"
                           zFract="0.6269001"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
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                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a7 a31" order="S"/>
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                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;s3s6s11;s4s9;s5s14s16;s3s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s11s19;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s14s21s22;s2s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.421">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2700"
                           xFract="0.8963554"
                           y3="3.99884"
                           yFract="0.90393765"
                           z3="4.25231"
                           zFract="0.25251887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15972"
                           xFract="0.22756583"
                           y3="0.00472"
                           yFract="0.00106721"
                           z3="6.40704"
                           zFract="0.38047521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80032"
                           xFract="0.40129359"
                           y3="2.16429"
                           yFract="0.48923759"
                           z3="16.82383"
                           zFract="0.99906512"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28629"
                           xFract="0.07505571"
                           y3="1.15993"
                           yFract="0.26220193"
                           z3="2.06634"
                           zFract="0.12270739"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06818"
                           xFract="0.84800646"
                           y3="3.92063"
                           yFract="0.88625825"
                           z3="12.50766"
                           zFract="0.74275399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.27322"
                           xFract="0.60159804"
                           y3="1.38537"
                           yFract="0.31316317"
                           z3="14.77583"
                           zFract="0.87744684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23558"
                           xFract="0.87692107"
                           y3="3.88651"
                           yFract="0.87854546"
                           z3="8.42211"
                           zFract="0.50013798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22426"
                           xFract="0.06825034"
                           y3="0.99228"
                           yFract="0.22430469"
                           z3="10.62104"
                           zFract="0.63071908"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45834"
                           xFract="0.88137626"
                           y3="1.80805"
                           yFract="0.40871018"
                           z3="4.2589"
                           zFract="0.25291021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06966"
                           xFract="0.2666619"
                           y3="2.47997"
                           yFract="0.56059681"
                           z3="6.32956"
                           zFract="0.37587414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49845"
                           xFract="0.40222484"
                           y3="4.42206"
                           yFract="0.99960585"
                           z3="16.82403"
                           zFract="0.999077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6012"
                           xFract="0.06705626"
                           y3="3.36664"
                           yFract="0.76102808"
                           z3="2.04196"
                           zFract="0.12125961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41305"
                           xFract="0.87437838"
                           y3="1.82458"
                           yFract="0.41244677"
                           z3="12.50026"
                           zFract="0.74231455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.01527"
                           xFract="0.58954069"
                           y3="3.45752"
                           yFract="0.78157207"
                           z3="14.65858"
                           zFract="0.87048407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36263"
                           xFract="0.84784124"
                           y3="1.67712"
                           yFract="0.37911345"
                           z3="8.56151"
                           zFract="0.5084161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48931"
                           xFract="0.05698332"
                           y3="3.08372"
                           yFract="0.69707409"
                           z3="10.49802"
                           zFract="0.62341367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31023"
                           xFract="0.40295452"
                           y3="4.10251"
                           yFract="0.92737167"
                           z3="4.11878"
                           zFract="0.24458934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82218"
                           xFract="0.7747538"
                           y3="0.23451"
                           yFract="0.05301179"
                           z3="6.33991"
                           zFract="0.37648876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31223"
                           xFract="0.88857716"
                           y3="2.12483"
                           yFract="0.48031821"
                           z3="16.83471"
                           zFract="0.99971122"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19222"
                           xFract="0.5648337"
                           y3="1.20039"
                           yFract="0.27134845"
                           z3="2.12365"
                           zFract="0.12611068"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5151"
                           xFract="0.33777131"
                           y3="3.88064"
                           yFract="0.87721794"
                           z3="12.59495"
                           zFract="0.74793762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.30577"
                           xFract="0.08797784"
                           y3="1.3080"
                           yFract="0.29567312"
                           z3="14.63307"
                           zFract="0.86896919"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39249"
                           xFract="0.36821759"
                           y3="3.93765"
                           yFract="0.89010507"
                           z3="8.5737"
                           zFract="0.50913999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.29461"
                           xFract="0.54771315"
                           y3="0.87157"
                           yFract="0.19701877"
                           z3="10.66763"
                           zFract="0.63348578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91675"
                           xFract="0.39448069"
                           y3="1.90235"
                           yFract="0.43002612"
                           z3="4.2525"
                           zFract="0.25253016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49276"
                           xFract="0.75461409"
                           y3="2.35894"
                           yFract="0.53323856"
                           z3="6.30785"
                           zFract="0.37458492"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.58956"
                           xFract="0.89916824"
                           y3="0.00614"
                           yFract="0.00138896"
                           z3="16.65393"
                           zFract="0.98897579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94461"
                           xFract="0.57186284"
                           y3="3.4235"
                           yFract="0.77388184"
                           z3="2.03625"
                           zFract="0.12092053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8411"
                           xFract="0.37254598"
                           y3="1.83931"
                           yFract="0.41577592"
                           z3="12.58884"
                           zFract="0.74757478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.50547"
                           xFract="0.10314957"
                           y3="3.52017"
                           yFract="0.79573354"
                           z3="14.80641"
                           zFract="0.8792628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9280"
                           xFract="0.37506699"
                           y3="1.7111"
                           yFract="0.38679409"
                           z3="8.48983"
                           zFract="0.50415946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.11912"
                           xFract="0.57519702"
                           y3="3.15074"
                           yFract="0.71222452"
                           z3="10.54131"
                           zFract="0.6259844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9s15;s3s6;s4s9;s5s14s16;s3s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.422">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2779"
                           xFract="0.89864452"
                           y3="4.00541"
                           yFract="0.9054228"
                           z3="4.26568"
                           zFract="0.25331284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17309"
                           xFract="0.23008713"
                           y3="0.00387"
                           yFract="0.00087507"
                           z3="6.40244"
                           zFract="0.38020204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82081"
                           xFract="0.40553312"
                           y3="2.16631"
                           yFract="0.48969421"
                           z3="16.83218"
                           zFract="0.99956098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28611"
                           xFract="0.07614773"
                           y3="1.16928"
                           yFract="0.2643155"
                           z3="2.05791"
                           zFract="0.12220678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05678"
                           xFract="0.84628674"
                           y3="3.92516"
                           yFract="0.88728225"
                           z3="12.51474"
                           zFract="0.74317443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.26294"
                           xFract="0.59883735"
                           y3="1.37875"
                           yFract="0.31166672"
                           z3="14.78011"
                           zFract="0.877701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22841"
                           xFract="0.87505742"
                           y3="3.88244"
                           yFract="0.87762544"
                           z3="8.4313"
                           zFract="0.50068372"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22477"
                           xFract="0.07009001"
                           y3="1.00944"
                           yFract="0.2281837"
                           z3="10.61328"
                           zFract="0.63025826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45672"
                           xFract="0.88224702"
                           y3="1.81856"
                           yFract="0.41108596"
                           z3="4.26097"
                           zFract="0.25303314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07273"
                           xFract="0.26487753"
                           y3="2.4695"
                           yFract="0.55823007"
                           z3="6.32611"
                           zFract="0.37566927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50279"
                           xFract="0.40063378"
                           y3="4.4155"
                           yFract="0.99812296"
                           z3="16.82515"
                           zFract="0.99914351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59406"
                           xFract="0.06922937"
                           y3="3.3735"
                           yFract="0.76257879"
                           z3="2.0409"
                           zFract="0.12119666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4172"
                           xFract="0.87460759"
                           y3="1.81942"
                           yFract="0.41128036"
                           z3="12.50757"
                           zFract="0.74274865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.00379"
                           xFract="0.58626026"
                           y3="3.44838"
                           yFract="0.77950597"
                           z3="14.66337"
                           zFract="0.87076852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36847"
                           xFract="0.84923768"
                           y3="1.67936"
                           yFract="0.3796198"
                           z3="8.58203"
                           zFract="0.50963466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48847"
                           xFract="0.05605368"
                           y3="3.07404"
                           yFract="0.69488593"
                           z3="10.4910"
                           zFract="0.6229968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30511"
                           xFract="0.40347422"
                           y3="4.09824"
                           yFract="0.92640643"
                           z3="4.12329"
                           zFract="0.24485716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82411"
                           xFract="0.77540854"
                           y3="0.23696"
                           yFract="0.05356561"
                           z3="6.33893"
                           zFract="0.37643057"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31726"
                           xFract="0.88786083"
                           y3="2.10978"
                           yFract="0.47691617"
                           z3="16.83417"
                           zFract="0.99967915"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18916"
                           xFract="0.56491734"
                           y3="1.20643"
                           yFract="0.27271379"
                           z3="2.11421"
                           zFract="0.1255501"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50608"
                           xFract="0.33882844"
                           y3="3.87437"
                           yFract="0.87580061"
                           z3="12.5915"
                           zFract="0.74773274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.3112"
                           xFract="0.08551785"
                           y3="1.29564"
                           yFract="0.29287915"
                           z3="14.62526"
                           zFract="0.8685054"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39561"
                           xFract="0.36710723"
                           y3="3.93323"
                           yFract="0.88910593"
                           z3="8.5681"
                           zFract="0.50880744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.28683"
                           xFract="0.54645571"
                           y3="0.87392"
                           yFract="0.19754998"
                           z3="10.66975"
                           zFract="0.63361168"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92377"
                           xFract="0.39640878"
                           y3="1.90725"
                           yFract="0.43113376"
                           z3="4.24161"
                           zFract="0.25188347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5068"
                           xFract="0.75610353"
                           y3="2.3478"
                           yFract="0.53072037"
                           z3="6.30686"
                           zFract="0.37452613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.59623"
                           xFract="0.9007543"
                           y3="0.00862"
                           yFract="0.00194956"
                           z3="16.64786"
                           zFract="0.98861533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94347"
                           xFract="0.5731316"
                           y3="3.4367"
                           yFract="0.7768657"
                           z3="2.02418"
                           zFract="0.12020376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83628"
                           xFract="0.37033199"
                           y3="1.82807"
                           yFract="0.41323512"
                           z3="12.59551"
                           zFract="0.74797087"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.52069"
                           xFract="0.10104484"
                           y3="3.52791"
                           yFract="0.79748316"
                           z3="14.81253"
                           zFract="0.87962623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92724"
                           xFract="0.37586988"
                           y3="1.71952"
                           yFract="0.38869743"
                           z3="8.49923"
                           zFract="0.50471767"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.10159"
                           xFract="0.57295429"
                           y3="3.16126"
                           yFract="0.71460256"
                           z3="10.52458"
                           zFract="0.62499091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s9;s3s6;s4s9;s5s14s16;s3s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s18s25;s19;s1s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.423">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2860"
                           xFract="0.9010293"
                           y3="4.01248"
                           yFract="0.90702097"
                           z3="4.27845"
                           zFract="0.25407117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18662"
                           xFract="0.23285224"
                           y3="0.0049"
                           yFract="0.00110791"
                           z3="6.39738"
                           zFract="0.37990156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84118"
                           xFract="0.40974238"
                           y3="2.16827"
                           yFract="0.49013727"
                           z3="0.00062"
                           zFract="0.00003682"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28638"
                           xFract="0.07717766"
                           y3="1.17886"
                           yFract="0.26648105"
                           z3="2.04971"
                           zFract="0.12171983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.04611"
                           xFract="0.84482748"
                           y3="3.93073"
                           yFract="0.88854134"
                           z3="12.52306"
                           zFract="0.7436685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.25246"
                           xFract="0.59593579"
                           y3="1.37123"
                           yFract="0.30996682"
                           z3="14.78356"
                           zFract="0.87790588"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22098"
                           xFract="0.87318583"
                           y3="3.87875"
                           yFract="0.87679131"
                           z3="8.44079"
                           zFract="0.50124727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22538"
                           xFract="0.07183664"
                           y3="1.02595"
                           yFract="0.23191578"
                           z3="10.60435"
                           zFract="0.62972797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45622"
                           xFract="0.88334042"
                           y3="1.8291"
                           yFract="0.41346853"
                           z3="4.26201"
                           zFract="0.2530949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07566"
                           xFract="0.26304371"
                           y3="2.45835"
                           yFract="0.55570961"
                           z3="6.32312"
                           zFract="0.37549171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50702"
                           xFract="0.39896479"
                           y3="4.40806"
                           yFract="0.99644115"
                           z3="16.82653"
                           zFract="0.99922546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58697"
                           xFract="0.07142547"
                           y3="3.38065"
                           yFract="0.76419505"
                           z3="2.04033"
                           zFract="0.12116281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4211"
                           xFract="0.87467258"
                           y3="1.81324"
                           yFract="0.40988337"
                           z3="12.51668"
                           zFract="0.74328963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.99159"
                           xFract="0.582892"
                           y3="3.43971"
                           yFract="0.77754612"
                           z3="14.66821"
                           zFract="0.87105594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3755"
                           xFract="0.85081283"
                           y3="1.68112"
                           yFract="0.38001765"
                           z3="8.60178"
                           zFract="0.51080749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48828"
                           xFract="0.05509286"
                           y3="3.06521"
                           yFract="0.69288991"
                           z3="10.48417"
                           zFract="0.62259121"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29998"
                           xFract="0.40395745"
                           y3="4.09363"
                           yFract="0.92536435"
                           z3="4.12836"
                           zFract="0.24515824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82506"
                           xFract="0.7758816"
                           y3="0.2395"
                           yFract="0.05413978"
                           z3="6.33816"
                           zFract="0.37638484"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.32293"
                           xFract="0.88729013"
                           y3="2.09491"
                           yFract="0.47355481"
                           z3="16.83384"
                           zFract="0.99965956"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18634"
                           xFract="0.5650796"
                           y3="1.21275"
                           yFract="0.27414243"
                           z3="2.1048"
                           zFract="0.12499129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49641"
                           xFract="0.3401394"
                           y3="3.86922"
                           yFract="0.87463646"
                           z3="12.58873"
                           zFract="0.74756825"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.31696"
                           xFract="0.08296839"
                           y3="1.28306"
                           yFract="0.29003544"
                           z3="14.61745"
                           zFract="0.86804161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39787"
                           xFract="0.36612454"
                           y3="3.92845"
                           yFract="0.88802541"
                           z3="8.56164"
                           zFract="0.50842382"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27863"
                           xFract="0.545133"
                           y3="0.87642"
                           yFract="0.1981151"
                           z3="10.67099"
                           zFract="0.63368531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93104"
                           xFract="0.39832252"
                           y3="1.91159"
                           yFract="0.43211482"
                           z3="4.23006"
                           zFract="0.25119758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5197"
                           xFract="0.75734267"
                           y3="2.33642"
                           yFract="0.52814793"
                           z3="6.30684"
                           zFract="0.37452494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.60326"
                           xFract="0.90233397"
                           y3="0.01042"
                           yFract="0.00235646"
                           z3="16.64275"
                           zFract="0.98831188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94254"
                           xFract="0.57448894"
                           y3="3.45032"
                           yFract="0.7799445"
                           z3="2.01241"
                           zFract="0.11950481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83209"
                           xFract="0.36812831"
                           y3="1.81583"
                           yFract="0.41046827"
                           z3="12.60276"
                           zFract="0.7484014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.53656"
                           xFract="0.09882869"
                           y3="3.53579"
                           yFract="0.79926443"
                           z3="14.8180"
                           zFract="0.87995106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92605"
                           xFract="0.37656938"
                           y3="1.72777"
                           yFract="0.39056234"
                           z3="8.50827"
                           zFract="0.5052545"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.08331"
                           xFract="0.5705783"
                           y3="3.1719"
                           yFract="0.71700773"
                           z3="10.50695"
                           zFract="0.62394397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.424">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29424"
                           xFract="0.90349461"
                           y3="4.02002"
                           yFract="0.90872539"
                           z3="4.29048"
                           zFract="0.25478556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20017"
                           xFract="0.2358315"
                           y3="0.00779"
                           yFract="0.00176119"
                           z3="6.39195"
                           zFract="0.3795791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86125"
                           xFract="0.41388047"
                           y3="2.17012"
                           yFract="0.49055547"
                           z3="0.00818"
                           zFract="0.00048576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28712"
                           xFract="0.07813365"
                           y3="1.1886"
                           yFract="0.26868278"
                           z3="2.04181"
                           zFract="0.1212507"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03627"
                           xFract="0.84362904"
                           y3="3.93717"
                           yFract="0.8899971"
                           z3="12.53236"
                           zFract="0.74422077"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.24189"
                           xFract="0.59292392"
                           y3="1.36289"
                           yFract="0.30808156"
                           z3="14.78613"
                           zFract="0.87805849"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21343"
                           xFract="0.8713416"
                           y3="3.87551"
                           yFract="0.87605891"
                           z3="8.45039"
                           zFract="0.50181736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2261"
                           xFract="0.07345775"
                           y3="1.04154"
                           yFract="0.2354399"
                           z3="10.59448"
                           zFract="0.62914185"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4569"
                           xFract="0.88465239"
                           y3="1.83953"
                           yFract="0.41582623"
                           z3="4.26187"
                           zFract="0.25308658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0783"
                           xFract="0.26119658"
                           y3="2.44658"
                           yFract="0.553049"
                           z3="6.32059"
                           zFract="0.37534147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51103"
                           xFract="0.3972394"
                           y3="4.39974"
                           yFract="0.99456042"
                           z3="16.82816"
                           zFract="0.99932226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58006"
                           xFract="0.07361572"
                           y3="3.38806"
                           yFract="0.76587008"
                           z3="2.04027"
                           zFract="0.12115925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42463"
                           xFract="0.87456341"
                           y3="1.80616"
                           yFract="0.40828294"
                           z3="12.52744"
                           zFract="0.74392861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.97868"
                           xFract="0.57944013"
                           y3="3.43153"
                           yFract="0.77569703"
                           z3="14.6731"
                           zFract="0.87134633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.38361"
                           xFract="0.85253159"
                           y3="1.68228"
                           yFract="0.38027987"
                           z3="8.62041"
                           zFract="0.51191381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.48887"
                           xFract="0.05410368"
                           y3="3.05748"
                           yFract="0.69114254"
                           z3="10.47782"
                           zFract="0.62221412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29481"
                           xFract="0.40442251"
                           y3="4.08879"
                           yFract="0.92427026"
                           z3="4.13388"
                           zFract="0.24548604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82507"
                           xFract="0.77616612"
                           y3="0.2420"
                           yFract="0.05470491"
                           z3="6.33768"
                           zFract="0.37635634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.32929"
                           xFract="0.88689294"
                           y3="2.08038"
                           yFract="0.4702703"
                           z3="16.83369"
                           zFract="0.99965065"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18382"
                           xFract="0.5653345"
                           y3="1.21937"
                           yFract="0.27563888"
                           z3="2.09556"
                           zFract="0.12444259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48628"
                           xFract="0.34166588"
                           y3="3.86518"
                           yFract="0.87372322"
                           z3="12.58668"
                           zFract="0.74744651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.32313"
                           xFract="0.08033301"
                           y3="1.27043"
                           yFract="0.28718043"
                           z3="14.60976"
                           zFract="0.86758495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3993"
                           xFract="0.36528061"
                           y3="3.92346"
                           yFract="0.88689742"
                           z3="8.55436"
                           zFract="0.50799151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27002"
                           xFract="0.54375037"
                           y3="0.8791"
                           yFract="0.19872092"
                           z3="10.67137"
                           zFract="0.63370788"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93851"
                           xFract="0.40021212"
                           y3="1.91537"
                           yFract="0.43296929"
                           z3="4.21793"
                           zFract="0.25047726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53127"
                           xFract="0.75831466"
                           y3="2.32498"
                           yFract="0.52556192"
                           z3="6.30793"
                           zFract="0.37458967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.6106"
                           xFract="0.90389521"
                           y3="0.01152"
                           yFract="0.00260511"
                           z3="16.63867"
                           zFract="0.9880696"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94188"
                           xFract="0.57594321"
                           y3="3.46433"
                           yFract="0.78311145"
                           z3="2.0011"
                           zFract="0.11883318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82867"
                           xFract="0.36597929"
                           y3="1.80274"
                           yFract="0.40750927"
                           z3="12.61042"
                           zFract="0.74885628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.55296"
                           xFract="0.09650201"
                           y3="3.54361"
                           yFract="0.80103213"
                           z3="14.82269"
                           zFract="0.88022957"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92449"
                           xFract="0.3771614"
                           y3="1.73571"
                           yFract="0.39235717"
                           z3="8.51676"
                           zFract="0.50575867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.0645"
                           xFract="0.56811211"
                           y3="3.18266"
                           yFract="0.71944002"
                           z3="10.48884"
                           zFract="0.62286853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.425">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30257"
                           xFract="0.9060284"
                           y3="4.02801"
                           yFract="0.91053153"
                           z3="4.30163"
                           zFract="0.25544769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21355"
                           xFract="0.23898318"
                           y3="0.0125"
                           yFract="0.00282589"
                           z3="6.38621"
                           zFract="0.37923824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88085"
                           xFract="0.41790848"
                           y3="2.17181"
                           yFract="0.4909375"
                           z3="0.01515"
                           zFract="0.00089967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28831"
                           xFract="0.07901512"
                           y3="1.19846"
                           yFract="0.27091163"
                           z3="2.03427"
                           zFract="0.12080295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02736"
                           xFract="0.84269064"
                           y3="3.9443"
                           yFract="0.89160884"
                           z3="12.54241"
                           zFract="0.74481758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.23132"
                           xFract="0.58982729"
                           y3="1.3538"
                           yFract="0.30602677"
                           z3="14.78782"
                           zFract="0.87815885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2059"
                           xFract="0.86956345"
                           y3="3.87282"
                           yFract="0.87545083"
                           z3="8.45989"
                           zFract="0.50238151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22692"
                           xFract="0.07492139"
                           y3="1.05591"
                           yFract="0.23868824"
                           z3="10.58388"
                           zFract="0.62851238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.45879"
                           xFract="0.88617411"
                           y3="1.84972"
                           yFract="0.41812968"
                           z3="4.26046"
                           zFract="0.25300285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08053"
                           xFract="0.25936869"
                           y3="2.43427"
                           yFract="0.55026633"
                           z3="6.31852"
                           zFract="0.37521854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51475"
                           xFract="0.39547133"
                           y3="4.39054"
                           yFract="0.99248076"
                           z3="16.8300"
                           zFract="0.99943152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57342"
                           xFract="0.07577572"
                           y3="3.39567"
                           yFract="0.76759032"
                           z3="2.04071"
                           zFract="0.12118538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42769"
                           xFract="0.87427634"
                           y3="1.79832"
                           yFract="0.40651071"
                           z3="12.53969"
                           zFract="0.74465606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.9651"
                           xFract="0.57591588"
                           y3="3.42387"
                           yFract="0.77396548"
                           z3="14.67803"
                           zFract="0.87163909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.39263"
                           xFract="0.85434599"
                           y3="1.68271"
                           yFract="0.38037708"
                           z3="8.63759"
                           zFract="0.51293403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.4904"
                           xFract="0.05308532"
                           y3="3.05112"
                           yFract="0.68970486"
                           z3="10.47222"
                           zFract="0.62188157"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28955"
                           xFract="0.40488824"
                           y3="4.0838"
                           yFract="0.92314228"
                           z3="4.13976"
                           zFract="0.24583521"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82422"
                           xFract="0.77625967"
                           y3="0.2443"
                           yFract="0.05522482"
                           z3="6.33759"
                           zFract="0.37635099"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33637"
                           xFract="0.88669209"
                           y3="2.06634"
                           yFract="0.46709656"
                           z3="16.83371"
                           zFract="0.99965184"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18162"
                           xFract="0.56568256"
                           y3="1.22626"
                           yFract="0.27719636"
                           z3="2.08662"
                           zFract="0.12391169"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47585"
                           xFract="0.34337315"
                           y3="3.86222"
                           yFract="0.87305411"
                           z3="12.58537"
                           zFract="0.74736872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.32975"
                           xFract="0.07761858"
                           y3="1.25788"
                           yFract="0.2843435"
                           z3="14.60232"
                           zFract="0.86714313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39995"
                           xFract="0.36457693"
                           y3="3.91836"
                           yFract="0.88574457"
                           z3="8.54624"
                           zFract="0.50750931"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.26103"
                           xFract="0.54231709"
                           y3="0.88199"
                           yFract="0.1993742"
                           z3="10.67097"
                           zFract="0.63368412"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94614"
                           xFract="0.40206974"
                           y3="1.91859"
                           yFract="0.43369717"
                           z3="4.20532"
                           zFract="0.24972842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54135"
                           xFract="0.7590074"
                           y3="2.31365"
                           yFract="0.52300078"
                           z3="6.31023"
                           zFract="0.37472625"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.61818"
                           xFract="0.9054164"
                           y3="0.01185"
                           yFract="0.00267971"
                           z3="16.6357"
                           zFract="0.98789323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94153"
                           xFract="0.57749774"
                           y3="3.47869"
                           yFract="0.78635753"
                           z3="1.9904"
                           zFract="0.11819777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82615"
                           xFract="0.36392735"
                           y3="1.78895"
                           yFract="0.40439205"
                           z3="12.6183"
                           zFract="0.74932423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.56976"
                           xFract="0.09406989"
                           y3="3.55119"
                           yFract="0.80274559"
                           z3="14.8265"
                           zFract="0.88045582"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92264"
                           xFract="0.37764241"
                           y3="1.74317"
                           yFract="0.39404351"
                           z3="8.52452"
                           zFract="0.50621949"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.04543"
                           xFract="0.56560859"
                           y3="3.19354"
                           yFract="0.72189944"
                           z3="10.47072"
                           zFract="0.62179249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.426">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31093"
                           xFract="0.90861554"
                           y3="4.03642"
                           yFract="0.91243261"
                           z3="4.31179"
                           zFract="0.25605103"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22663"
                           xFract="0.2422694"
                           y3="0.01892"
                           yFract="0.00427713"
                           z3="6.38024"
                           zFract="0.37888372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89982"
                           xFract="0.42179054"
                           y3="2.1733"
                           yFract="0.49127432"
                           z3="0.02145"
                           zFract="0.00127379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28994"
                           xFract="0.0798195"
                           y3="1.2084"
                           yFract="0.27315856"
                           z3="2.02715"
                           zFract="0.12038013"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01946"
                           xFract="0.84200648"
                           y3="3.95193"
                           yFract="0.89333359"
                           z3="12.55295"
                           zFract="0.74544349"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.22083"
                           xFract="0.58667285"
                           y3="1.34406"
                           yFract="0.30382504"
                           z3="14.78862"
                           zFract="0.87820636"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19855"
                           xFract="0.86789062"
                           y3="3.87075"
                           yFract="0.87498291"
                           z3="8.46911"
                           zFract="0.50292903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22783"
                           xFract="0.0762024"
                           y3="1.06882"
                           yFract="0.24160654"
                           z3="10.57283"
                           zFract="0.62785618"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4619"
                           xFract="0.88789624"
                           y3="1.85957"
                           yFract="0.42035627"
                           z3="4.2577"
                           zFract="0.25283895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08223"
                           xFract="0.25759482"
                           y3="2.42152"
                           yFract="0.54738419"
                           z3="6.31688"
                           zFract="0.37512115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51811"
                           xFract="0.39367765"
                           y3="4.38049"
                           yFract="0.99020895"
                           z3="16.8320"
                           zFract="0.99955029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56716"
                           xFract="0.07787829"
                           y3="3.40343"
                           yFract="0.76934447"
                           z3="2.04166"
                           zFract="0.12124179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43017"
                           xFract="0.87380677"
                           y3="1.78987"
                           yFract="0.40460059"
                           z3="12.55323"
                           zFract="0.74546012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95087"
                           xFract="0.57232427"
                           y3="3.41674"
                           yFract="0.77235374"
                           z3="14.68302"
                           zFract="0.87193542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.40239"
                           xFract="0.85621032"
                           y3="1.6823"
                           yFract="0.3802844"
                           z3="8.65301"
                           zFract="0.51384973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49298"
                           xFract="0.05204224"
                           y3="3.04636"
                           yFract="0.68862886"
                           z3="10.46767"
                           zFract="0.62161137"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28417"
                           xFract="0.40537407"
                           y3="4.07878"
                           yFract="0.92200751"
                           z3="4.14592"
                           zFract="0.24620102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82258"
                           xFract="0.77616128"
                           y3="0.24627"
                           yFract="0.05567014"
                           z3="6.33794"
                           zFract="0.37637178"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3442"
                           xFract="0.88670926"
                           y3="2.05293"
                           yFract="0.46406524"
                           z3="16.83388"
                           zFract="0.99966193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17979"
                           xFract="0.56613131"
                           y3="1.2334"
                           yFract="0.27881036"
                           z3="2.0781"
                           zFract="0.12340574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4653"
                           xFract="0.3452192"
                           y3="3.86028"
                           yFract="0.87261558"
                           z3="12.5848"
                           zFract="0.74733487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.33687"
                           xFract="0.07483114"
                           y3="1.24555"
                           yFract="0.28155631"
                           z3="14.59528"
                           zFract="0.86672507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39989"
                           xFract="0.36401677"
                           y3="3.9133"
                           yFract="0.88460076"
                           z3="8.53733"
                           zFract="0.5069802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.25169"
                           xFract="0.54084128"
                           y3="0.88511"
                           yFract="0.20007947"
                           z3="10.66984"
                           zFract="0.63361702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95389"
                           xFract="0.4038887"
                           y3="1.92126"
                           yFract="0.43430073"
                           z3="4.19233"
                           zFract="0.24895703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54982"
                           xFract="0.75941999"
                           y3="2.30263"
                           yFract="0.52050971"
                           z3="6.31378"
                           zFract="0.37493706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.62597"
                           xFract="0.90689168"
                           y3="0.01141"
                           yFract="0.00258025"
                           z3="16.63388"
                           zFract="0.98778515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94153"
                           xFract="0.57915468"
                           y3="3.49335"
                           yFract="0.78967142"
                           z3="1.98044"
                           zFract="0.11760631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82463"
                           xFract="0.36200901"
                           y3="1.77461"
                           yFract="0.40115049"
                           z3="12.62621"
                           zFract="0.74979396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.58685"
                           xFract="0.0915324"
                           y3="3.55834"
                           yFract="0.80436184"
                           z3="14.82931"
                           zFract="0.88062269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9206"
                           xFract="0.37801501"
                           y3="1.7500"
                           yFract="0.39558743"
                           z3="8.53137"
                           zFract="0.50662627"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.02633"
                           xFract="0.5631105"
                           y3="3.20452"
                           yFract="0.72438146"
                           z3="10.45302"
                           zFract="0.6207414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.427">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31926"
                           xFract="0.91124088"
                           y3="4.04522"
                           yFract="0.91442185"
                           z3="4.32089"
                           zFract="0.25659142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23924"
                           xFract="0.24564446"
                           y3="0.02694"
                           yFract="0.00609006"
                           z3="6.37408"
                           zFract="0.37851791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91802"
                           xFract="0.42549361"
                           y3="2.17454"
                           yFract="0.49155462"
                           z3="0.02698"
                           zFract="0.00160218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29199"
                           xFract="0.08054617"
                           y3="1.21838"
                           yFract="0.27541454"
                           z3="2.02051"
                           zFract="0.11998582"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01264"
                           xFract="0.84156992"
                           y3="3.95988"
                           yFract="0.89513069"
                           z3="12.56379"
                           zFract="0.74608721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.21051"
                           xFract="0.58348727"
                           y3="1.33375"
                           yFract="0.30149446"
                           z3="14.78859"
                           zFract="0.87820458"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19154"
                           xFract="0.86636008"
                           y3="3.86935"
                           yFract="0.87466644"
                           z3="8.47785"
                           zFract="0.50344804"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22882"
                           xFract="0.07727674"
                           y3="1.08004"
                           yFract="0.24414282"
                           z3="10.56158"
                           zFract="0.62718812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46623"
                           xFract="0.88980634"
                           y3="1.86897"
                           yFract="0.42248114"
                           z3="4.2536"
                           zFract="0.25259548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08332"
                           xFract="0.2559042"
                           y3="2.40845"
                           yFract="0.54442972"
                           z3="6.31564"
                           zFract="0.37504752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52102"
                           xFract="0.39188279"
                           y3="4.36965"
                           yFract="0.98775857"
                           z3="16.83411"
                           zFract="0.99967559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5614"
                           xFract="0.07989427"
                           y3="3.41129"
                           yFract="0.77112122"
                           z3="2.04312"
                           zFract="0.12132849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43198"
                           xFract="0.87315631"
                           y3="1.78098"
                           yFract="0.402591"
                           z3="12.56781"
                           zFract="0.74632594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.93605"
                           xFract="0.5686782"
                           y3="3.41015"
                           yFract="0.77086407"
                           z3="14.68806"
                           zFract="0.87223471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.41272"
                           xFract="0.85807998"
                           y3="1.68095"
                           yFract="0.37997923"
                           z3="8.66637"
                           zFract="0.5146431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.49672"
                           xFract="0.05097666"
                           y3="3.04341"
                           yFract="0.68796202"
                           z3="10.46441"
                           zFract="0.62141778"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27863"
                           xFract="0.405898"
                           y3="4.07382"
                           yFract="0.9208863"
                           z3="4.15225"
                           zFract="0.24657692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82022"
                           xFract="0.77586768"
                           y3="0.24776"
                           yFract="0.05600695"
                           z3="6.3388"
                           zFract="0.37642285"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35277"
                           xFract="0.8869538"
                           y3="2.04025"
                           yFract="0.46119893"
                           z3="16.83413"
                           zFract="0.99967678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17835"
                           xFract="0.56668353"
                           y3="1.24078"
                           yFract="0.2804786"
                           z3="2.07009"
                           zFract="0.12293008"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45481"
                           xFract="0.34715862"
                           y3="3.85927"
                           yFract="0.87238727"
                           z3="12.58496"
                           zFract="0.74734437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.34453"
                           xFract="0.07197754"
                           y3="1.23357"
                           yFract="0.27884823"
                           z3="14.58877"
                           zFract="0.86633848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39921"
                           xFract="0.36359381"
                           y3="3.90838"
                           yFract="0.88348859"
                           z3="8.52762"
                           zFract="0.50640358"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.24204"
                           xFract="0.53933644"
                           y3="0.88851"
                           yFract="0.20084804"
                           z3="10.66808"
                           zFract="0.6335125"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96173"
                           xFract="0.40566424"
                           y3="1.92339"
                           yFract="0.43478222"
                           z3="4.17905"
                           zFract="0.24816841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55658"
                           xFract="0.75955321"
                           y3="2.2921"
                           yFract="0.5181294"
                           z3="6.31862"
                           zFract="0.37522448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.6339"
                           xFract="0.90830507"
                           y3="0.01018"
                           yFract="0.00230221"
                           z3="16.63327"
                           zFract="0.98774892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94192"
                           xFract="0.58091737"
                           y3="3.50827"
                           yFract="0.79304408"
                           z3="1.97135"
                           zFract="0.11706651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82417"
                           xFract="0.36025636"
                           y3="1.7599"
                           yFract="0.3978253"
                           z3="12.63398"
                           zFract="0.75025537"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.60408"
                           xFract="0.08889742"
                           y3="3.56487"
                           yFract="0.80583794"
                           z3="14.83106"
                           zFract="0.88072661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91846"
                           xFract="0.37827761"
                           y3="1.75603"
                           yFract="0.39695051"
                           z3="8.53714"
                           zFract="0.50696891"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00742"
                           xFract="0.56065977"
                           y3="3.21559"
                           yFract="0.72688383"
                           z3="10.43617"
                           zFract="0.61974078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s16;s8s13s15;s1s4s9s10s17s20;s1s2s9s10s15s18;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.428">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32752"
                           xFract="0.91388982"
                           y3="4.05435"
                           yFract="0.91648569"
                           z3="4.32885"
                           zFract="0.25706412"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25125"
                           xFract="0.24906707"
                           y3="0.03642"
                           yFract="0.00823301"
                           z3="6.36782"
                           zFract="0.37814617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93534"
                           xFract="0.42899276"
                           y3="2.1755"
                           yFract="0.49177164"
                           z3="0.03167"
                           zFract="0.00188069"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29441"
                           xFract="0.08119928"
                           y3="1.22835"
                           yFract="0.27766826"
                           z3="2.01439"
                           zFract="0.11962239"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00698"
                           xFract="0.84137174"
                           y3="3.96793"
                           yFract="0.89695039"
                           z3="12.57472"
                           zFract="0.74673628"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.20042"
                           xFract="0.58029246"
                           y3="1.32296"
                           yFract="0.29905538"
                           z3="14.78775"
                           zFract="0.87815469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.18503"
                           xFract="0.86500766"
                           y3="3.86866"
                           yFract="0.87451046"
                           z3="8.48595"
                           zFract="0.50392905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.22988"
                           xFract="0.07812601"
                           y3="1.08939"
                           yFract="0.24625639"
                           z3="10.55043"
                           zFract="0.62652598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47174"
                           xFract="0.89188866"
                           y3="1.87785"
                           yFract="0.42448846"
                           z3="4.24817"
                           zFract="0.25227303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08372"
                           xFract="0.25432605"
                           y3="2.39518"
                           yFract="0.54143004"
                           z3="6.31477"
                           zFract="0.37499585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52342"
                           xFract="0.39010412"
                           y3="4.35807"
                           yFract="0.98514092"
                           z3="16.83629"
                           zFract="0.99980505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55622"
                           xFract="0.08180349"
                           y3="3.41921"
                           yFract="0.77291153"
                           z3="2.04509"
                           zFract="0.12144548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43307"
                           xFract="0.87233665"
                           y3="1.77184"
                           yFract="0.40052491"
                           z3="12.58321"
                           zFract="0.74724045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.92067"
                           xFract="0.56498241"
                           y3="3.40409"
                           yFract="0.76949421"
                           z3="14.69315"
                           zFract="0.87253697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.42342"
                           xFract="0.85990793"
                           y3="1.67859"
                           yFract="0.37944576"
                           z3="8.67739"
                           zFract="0.51529751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50169"
                           xFract="0.04989407"
                           y3="3.04244"
                           yFract="0.68774275"
                           z3="10.46267"
                           zFract="0.62131445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27289"
                           xFract="0.40647691"
                           y3="4.0690"
                           yFract="0.91979674"
                           z3="4.15866"
                           zFract="0.24695757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81723"
                           xFract="0.77538181"
                           y3="0.24864"
                           yFract="0.05620587"
                           z3="6.34021"
                           zFract="0.37650658"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36207"
                           xFract="0.88743507"
                           y3="2.0284"
                           yFract="0.45852024"
                           z3="16.83442"
                           zFract="0.999694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17733"
                           xFract="0.56734171"
                           y3="1.24837"
                           yFract="0.28219432"
                           z3="2.06269"
                           zFract="0.12249064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.44453"
                           xFract="0.34915413"
                           y3="3.85912"
                           yFract="0.87235336"
                           z3="12.58581"
                           zFract="0.74739485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35279"
                           xFract="0.06905847"
                           y3="1.22205"
                           yFract="0.27624413"
                           z3="14.58296"
                           zFract="0.86599346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39801"
                           xFract="0.36330203"
                           y3="3.90372"
                           yFract="0.8824352"
                           z3="8.51717"
                           zFract="0.50578302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.23214"
                           xFract="0.53781543"
                           y3="0.8922"
                           yFract="0.20168216"
                           z3="10.66574"
                           zFract="0.63337355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96962"
                           xFract="0.40739305"
                           y3="1.92502"
                           yFract="0.43515068"
                           z3="4.1656"
                           zFract="0.24736969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56159"
                           xFract="0.75941956"
                           y3="2.28224"
                           yFract="0.51590055"
                           z3="6.32472"
                           zFract="0.37558672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.64191"
                           xFract="0.90964371"
                           y3="0.00815"
                           yFract="0.00184333"
                           z3="16.63389"
                           zFract="0.98778574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94272"
                           xFract="0.58277953"
                           y3="3.52336"
                           yFract="0.79645518"
                           z3="1.96322"
                           zFract="0.11658372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82483"
                           xFract="0.3586981"
                           y3="1.74497"
                           yFract="0.39445037"
                           z3="12.64145"
                           zFract="0.75069897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.62133"
                           xFract="0.08616924"
                           y3="3.57061"
                           yFract="0.80713547"
                           z3="14.83167"
                           zFract="0.88076284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91636"
                           xFract="0.37844406"
                           y3="1.76114"
                           yFract="0.39810562"
                           z3="8.54168"
                           zFract="0.50723852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9889"
                           xFract="0.55829557"
                           y3="3.22675"
                           yFract="0.72940654"
                           z3="10.42054"
                           zFract="0.61881261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s9s10s15s18;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21s22;s7s8s10s15s23s24;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.429">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33565"
                           xFract="0.91654608"
                           y3="4.06377"
                           yFract="0.91861508"
                           z3="4.33563"
                           zFract="0.25746674"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26254"
                           xFract="0.2524968"
                           y3="0.04721"
                           yFract="0.01067209"
                           z3="6.36149"
                           zFract="0.37777027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95169"
                           xFract="0.43226585"
                           y3="2.17614"
                           yFract="0.49191631"
                           z3="0.03547"
                           zFract="0.00210635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29716"
                           xFract="0.08178552"
                           y3="1.2383"
                           yFract="0.27991745"
                           z3="2.00884"
                           zFract="0.11929281"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00251"
                           xFract="0.84139861"
                           y3="3.97591"
                           yFract="0.89875427"
                           z3="12.58555"
                           zFract="0.74737941"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19061"
                           xFract="0.57711065"
                           y3="1.3118"
                           yFract="0.29653266"
                           z3="14.78619"
                           zFract="0.87806206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17917"
                           xFract="0.863865"
                           y3="3.8687"
                           yFract="0.8745195"
                           z3="8.49325"
                           zFract="0.50436255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23101"
                           xFract="0.07873892"
                           y3="1.09677"
                           yFract="0.24792463"
                           z3="10.53966"
                           zFract="0.62588642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47836"
                           xFract="0.8941216"
                           y3="1.88614"
                           yFract="0.42636241"
                           z3="4.2415"
                           zFract="0.25187693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08341"
                           xFract="0.25288011"
                           y3="2.38185"
                           yFract="0.5384168"
                           z3="6.31422"
                           zFract="0.37496319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52525"
                           xFract="0.38836131"
                           y3="4.34582"
                           yFract="0.9823718"
                           z3="16.83845"
                           zFract="0.99993332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55169"
                           xFract="0.08358772"
                           y3="3.42715"
                           yFract="0.77470637"
                           z3="2.04757"
                           zFract="0.12159275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43337"
                           xFract="0.87135442"
                           y3="1.76263"
                           yFract="0.39844299"
                           z3="12.59915"
                           zFract="0.74818703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.90481"
                           xFract="0.56124916"
                           y3="3.39853"
                           yFract="0.76823737"
                           z3="14.69831"
                           zFract="0.8728434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.43431"
                           xFract="0.86165778"
                           y3="1.67521"
                           yFract="0.37868171"
                           z3="8.68587"
                           zFract="0.51580109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.50795"
                           xFract="0.04879404"
                           y3="3.04355"
                           yFract="0.68799366"
                           z3="10.46261"
                           zFract="0.62131089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26692"
                           xFract="0.40712684"
                           y3="4.06441"
                           yFract="0.91875918"
                           z3="4.16507"
                           zFract="0.24733822"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8137"
                           xFract="0.77470771"
                           y3="0.24879"
                           yFract="0.05623978"
                           z3="6.34218"
                           zFract="0.37662357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37208"
                           xFract="0.88815705"
                           y3="2.01745"
                           yFract="0.456045"
                           z3="16.83468"
                           zFract="0.99970944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17675"
                           xFract="0.5681075"
                           y3="1.25615"
                           yFract="0.28395299"
                           z3="2.05595"
                           zFract="0.12209039"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4346"
                           xFract="0.35116476"
                           y3="3.85971"
                           yFract="0.87248674"
                           z3="12.58731"
                           zFract="0.74748392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36165"
                           xFract="0.0660875"
                           y3="1.21111"
                           yFract="0.27377114"
                           z3="14.57798"
                           zFract="0.86569773"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3964"
                           xFract="0.36312894"
                           y3="3.8994"
                           yFract="0.88145866"
                           z3="8.50598"
                           zFract="0.50511851"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.22203"
                           xFract="0.53629061"
                           y3="0.89622"
                           yFract="0.20259088"
                           z3="10.66292"
                           zFract="0.63320608"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97754"
                           xFract="0.40907349"
                           y3="1.92617"
                           yFract="0.43541064"
                           z3="4.15209"
                           zFract="0.24656742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56484"
                           xFract="0.75903744"
                           y3="2.27323"
                           yFract="0.51386385"
                           z3="6.33201"
                           zFract="0.37601963"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.64996"
                           xFract="0.91090202"
                           y3="0.00534"
                           yFract="0.00120813"
                           z3="16.63574"
                           zFract="0.9878956"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94394"
                           xFract="0.5847386"
                           y3="3.53858"
                           yFract="0.79989566"
                           z3="1.95613"
                           zFract="0.11616268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82663"
                           xFract="0.35735736"
                           y3="1.72999"
                           yFract="0.39106415"
                           z3="12.64848"
                           zFract="0.75111644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.63851"
                           xFract="0.0833474"
                           y3="3.5754"
                           yFract="0.80821824"
                           z3="14.83112"
                           zFract="0.88073018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91439"
                           xFract="0.37851842"
                           y3="1.76521"
                           yFract="0.39902564"
                           z3="8.54485"
                           zFract="0.50742676"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.97092"
                           xFract="0.55604386"
                           y3="3.23797"
                           yFract="0.73194282"
                           z3="10.4065"
                           zFract="0.61797886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;;;s4;s5s6;s5s6;s7;s8;s1s12;s2s9;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s19;s3s4s12s17s20;s5s6s8s13s14s21s22s24;s11s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.430">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34361"
                           xFract="0.91919393"
                           y3="4.07341"
                           yFract="0.9207942"
                           z3="4.34122"
                           zFract="0.2577987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2730"
                           xFract="0.25589402"
                           y3="0.05915"
                           yFract="0.01337113"
                           z3="6.35515"
                           zFract="0.37739378"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96699"
                           xFract="0.43529496"
                           y3="2.17644"
                           yFract="0.49198413"
                           z3="0.03836"
                           zFract="0.00227797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30017"
                           xFract="0.08231522"
                           y3="1.2482"
                           yFract="0.28215535"
                           z3="2.00387"
                           zFract="0.11899767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99928"
                           xFract="0.84163658"
                           y3="3.98361"
                           yFract="0.90049485"
                           z3="12.59614"
                           zFract="0.74800828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18115"
                           xFract="0.57396684"
                           y3="1.30037"
                           yFract="0.29394891"
                           z3="14.78399"
                           zFract="0.87793141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.1741"
                           xFract="0.86295837"
                           y3="3.86946"
                           yFract="0.8746913"
                           z3="8.49961"
                           zFract="0.50474024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23222"
                           xFract="0.07910334"
                           y3="1.10209"
                           yFract="0.24912722"
                           z3="10.52952"
                           zFract="0.62528427"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48601"
                           xFract="0.89648724"
                           y3="1.89382"
                           yFract="0.42809848"
                           z3="4.23368"
                           zFract="0.25141255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08238"
                           xFract="0.25158077"
                           y3="2.36857"
                           yFract="0.53541485"
                           z3="6.31393"
                           zFract="0.37494597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52647"
                           xFract="0.38667124"
                           y3="4.33298"
                           yFract="0.97946932"
                           z3="0.00098"
                           zFract="0.0000582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54788"
                           xFract="0.08522988"
                           y3="3.43508"
                           yFract="0.77649895"
                           z3="2.05057"
                           zFract="0.1217709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43285"
                           xFract="0.87022409"
                           y3="1.75353"
                           yFract="0.39638594"
                           z3="12.61537"
                           zFract="0.74915023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.88852"
                           xFract="0.55748485"
                           y3="3.39344"
                           yFract="0.76708677"
                           z3="14.70354"
                           zFract="0.87315397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.44523"
                           xFract="0.86330048"
                           y3="1.67083"
                           yFract="0.37769162"
                           z3="8.69167"
                           zFract="0.51614551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.51555"
                           xFract="0.04767243"
                           y3="3.04679"
                           yFract="0.68872606"
                           z3="10.46431"
                           zFract="0.62141184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26068"
                           xFract="0.4078624"
                           y3="4.06011"
                           yFract="0.91778716"
                           z3="4.17141"
                           zFract="0.24771471"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80971"
                           xFract="0.77384862"
                           y3="0.2481"
                           yFract="0.05608381"
                           z3="6.34472"
                           zFract="0.3767744"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38275"
                           xFract="0.88911561"
                           y3="2.00745"
                           yFract="0.4537845"
                           z3="16.83485"
                           zFract="0.99971954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1766"
                           xFract="0.56897669"
                           y3="1.2641"
                           yFract="0.28575008"
                           z3="2.04993"
                           zFract="0.1217329"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.42516"
                           xFract="0.35315067"
                           y3="3.86093"
                           yFract="0.87276252"
                           z3="12.58941"
                           zFract="0.74760863"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.37114"
                           xFract="0.06307118"
                           y3="1.20086"
                           yFract="0.27145413"
                           z3="14.57397"
                           zFract="0.8654596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39449"
                           xFract="0.36306092"
                           y3="3.89549"
                           yFract="0.88057481"
                           z3="8.49411"
                           zFract="0.50441362"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.21178"
                           xFract="0.5347802"
                           y3="0.90061"
                           yFract="0.20358324"
                           z3="10.65969"
                           zFract="0.63301427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98548"
                           xFract="0.41070924"
                           y3="1.92689"
                           yFract="0.4355734"
                           z3="4.13861"
                           zFract="0.24576692"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56633"
                           xFract="0.75842041"
                           y3="2.26519"
                           yFract="0.51204641"
                           z3="6.34039"
                           zFract="0.37651727"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.65801"
                           xFract="0.91207103"
                           y3="0.00174"
                           yFract="0.00039435"
                           z3="16.63883"
                           zFract="0.9880791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94559"
                           xFract="0.58678751"
                           y3="3.55385"
                           yFract="0.80334744"
                           z3="1.95015"
                           zFract="0.11580757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82956"
                           xFract="0.356248"
                           y3="1.7151"
                           yFract="0.38769827"
                           z3="12.65493"
                           zFract="0.75149946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.65549"
                           xFract="0.08043811"
                           y3="3.57907"
                           yFract="0.80904784"
                           z3="14.82938"
                           zFract="0.88062685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91269"
                           xFract="0.37851904"
                           y3="1.76816"
                           yFract="0.39969249"
                           z3="8.54655"
                           zFract="0.50752772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.95362"
                           xFract="0.55392866"
                           y3="3.24922"
                           yFract="0.73448588"
                           z3="10.39432"
                           zFract="0.61725556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s19;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.431">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35136"
                           xFract="0.92182101"
                           y3="4.08323"
                           yFract="0.92301401"
                           z3="4.3456"
                           zFract="0.2580588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28255"
                           xFract="0.2592216"
                           y3="0.07205"
                           yFract="0.01628717"
                           z3="6.34884"
                           zFract="0.37701906"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98119"
                           xFract="0.43806578"
                           y3="2.17636"
                           yFract="0.49196605"
                           z3="0.04031"
                           zFract="0.00239377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30339"
                           xFract="0.08279816"
                           y3="1.25805"
                           yFract="0.28438194"
                           z3="1.99952"
                           zFract="0.11873935"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99732"
                           xFract="0.84207232"
                           y3="3.99086"
                           yFract="0.90213371"
                           z3="12.60635"
                           zFract="0.74861459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17206"
                           xFract="0.57087399"
                           y3="1.28875"
                           yFract="0.29132221"
                           z3="14.78124"
                           zFract="0.8777681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16994"
                           xFract="0.86230901"
                           y3="3.87092"
                           yFract="0.87502133"
                           z3="8.50495"
                           zFract="0.50505735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23352"
                           xFract="0.07921731"
                           y3="1.10535"
                           yFract="0.24986414"
                           z3="10.52025"
                           zFract="0.62473378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4946"
                           xFract="0.89896455"
                           y3="1.90086"
                           yFract="0.42968987"
                           z3="4.22484"
                           zFract="0.2508876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08062"
                           xFract="0.25044356"
                           y3="2.35546"
                           yFract="0.53245134"
                           z3="6.31385"
                           zFract="0.37494122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52701"
                           xFract="0.38505664"
                           y3="4.31963"
                           yFract="0.97645156"
                           z3="0.00296"
                           zFract="0.00017578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54483"
                           xFract="0.08672212"
                           y3="3.4430"
                           yFract="0.77828926"
                           z3="2.05407"
                           zFract="0.12197875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43147"
                           xFract="0.86895705"
                           y3="1.74471"
                           yFract="0.39439218"
                           z3="12.63165"
                           zFract="0.75011701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.87186"
                           xFract="0.55369559"
                           y3="3.38877"
                           yFract="0.76603111"
                           z3="14.70887"
                           zFract="0.87347049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.45601"
                           xFract="0.86480727"
                           y3="1.66549"
                           yFract="0.37648451"
                           z3="8.69473"
                           zFract="0.51632723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.52448"
                           xFract="0.04652894"
                           y3="3.05214"
                           yFract="0.68993543"
                           z3="10.46781"
                           zFract="0.62161968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25415"
                           xFract="0.40869317"
                           y3="4.05615"
                           yFract="0.91689201"
                           z3="4.1776"
                           zFract="0.2480823"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80536"
                           xFract="0.77281394"
                           y3="0.24648"
                           yFract="0.0557176"
                           z3="6.34782"
                           zFract="0.37695849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39405"
                           xFract="0.89031052"
                           y3="1.99845"
                           yFract="0.45175005"
                           z3="16.83487"
                           zFract="0.99972072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17691"
                           xFract="0.56995175"
                           y3="1.27219"
                           yFract="0.28757883"
                           z3="2.04465"
                           zFract="0.12141935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.41632"
                           xFract="0.35507902"
                           y3="3.86268"
                           yFract="0.87315811"
                           z3="12.59206"
                           zFract="0.747766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.38125"
                           xFract="0.06001939"
                           y3="1.19137"
                           yFract="0.26930892"
                           z3="14.57107"
                           zFract="0.86528738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39239"
                           xFract="0.3630787"
                           y3="3.89201"
                           yFract="0.87978816"
                           z3="8.4816"
                           zFract="0.50367073"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.20144"
                           xFract="0.53329512"
                           y3="0.90538"
                           yFract="0.20466149"
                           z3="10.6561"
                           zFract="0.63280108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99342"
                           xFract="0.41229978"
                           y3="1.92721"
                           yFract="0.43564573"
                           z3="4.12526"
                           zFract="0.24497415"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56615"
                           xFract="0.7576019"
                           y3="2.25826"
                           yFract="0.51047988"
                           z3="6.34973"
                           zFract="0.37707191"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11193"
                           xFract="0.91314702"
                           y3="4.42119"
                           yFract="0.99940976"
                           z3="16.64314"
                           zFract="0.98833504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94765"
                           xFract="0.58891329"
                           y3="3.56909"
                           yFract="0.80679244"
                           z3="1.9453"
                           zFract="0.11551956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83358"
                           xFract="0.35537803"
                           y3="1.70044"
                           yFract="0.38438438"
                           z3="12.6607"
                           zFract="0.75184211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.6722"
                           xFract="0.0774404"
                           y3="3.58149"
                           yFract="0.80959488"
                           z3="14.82645"
                           zFract="0.88045285"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91135"
                           xFract="0.37845564"
                           y3="1.76992"
                           yFract="0.40009034"
                           z3="8.54671"
                           zFract="0.50753722"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.93709"
                           xFract="0.5519642"
                           y3="3.26047"
                           yFract="0.73702893"
                           z3="10.38424"
                           zFract="0.61665697"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.432">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35887"
                           xFract="0.92441355"
                           y3="4.09316"
                           yFract="0.92525869"
                           z3="4.3488"
                           zFract="0.25824883"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29109"
                           xFract="0.26244187"
                           y3="0.08575"
                           yFract="0.01938406"
                           z3="6.34259"
                           zFract="0.37664791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99428"
                           xFract="0.44057635"
                           y3="2.1759"
                           yFract="0.49186207"
                           z3="0.04133"
                           zFract="0.00245434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30673"
                           xFract="0.08325082"
                           y3="1.26784"
                           yFract="0.28659496"
                           z3="1.99581"
                           zFract="0.11851904"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99664"
                           xFract="0.84268855"
                           y3="3.99749"
                           yFract="0.90363242"
                           z3="12.61608"
                           zFract="0.7491924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16333"
                           xFract="0.5678403"
                           y3="1.27703"
                           yFract="0.28867291"
                           z3="14.77806"
                           zFract="0.87757926"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16681"
                           xFract="0.86193361"
                           y3="3.87302"
                           yFract="0.87549603"
                           z3="8.50919"
                           zFract="0.50530913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23495"
                           xFract="0.07907525"
                           y3="1.10657"
                           yFract="0.25013992"
                           z3="10.51208"
                           zFract="0.62424861"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50402"
                           xFract="0.90153089"
                           y3="1.90725"
                           yFract="0.43113433"
                           z3="4.21514"
                           zFract="0.25031157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07818"
                           xFract="0.24947225"
                           y3="2.34264"
                           yFract="0.52955338"
                           z3="6.31393"
                           zFract="0.37494597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52685"
                           xFract="0.38353161"
                           y3="4.30586"
                           yFract="0.97333885"
                           z3="0.00474"
                           zFract="0.00028148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54257"
                           xFract="0.08805631"
                           y3="3.45089"
                           yFract="0.7800728"
                           z3="2.05808"
                           zFract="0.12221688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42924"
                           xFract="0.86757561"
                           y3="1.73635"
                           yFract="0.3925024"
                           z3="12.64774"
                           zFract="0.75107249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85491"
                           xFract="0.54989363"
                           y3="3.38449"
                           yFract="0.76506362"
                           z3="14.71428"
                           zFract="0.87379176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4665"
                           xFract="0.86616461"
                           y3="1.65933"
                           yFract="0.37509205"
                           z3="8.69504"
                           zFract="0.51634564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.53475"
                           xFract="0.04535143"
                           y3="3.05951"
                           yFract="0.69160141"
                           z3="10.47306"
                           zFract="0.62193145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24728"
                           xFract="0.40963457"
                           y3="4.05258"
                           yFract="0.91608501"
                           z3="4.18358"
                           zFract="0.24843742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80073"
                           xFract="0.7716103"
                           y3="0.24385"
                           yFract="0.05512309"
                           z3="6.35145"
                           zFract="0.37717406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40588"
                           xFract="0.89172561"
                           y3="1.99048"
                           yFract="0.44994844"
                           z3="16.83467"
                           zFract="0.99970885"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17766"
                           xFract="0.57102651"
                           y3="1.2804"
                           yFract="0.2894347"
                           z3="2.0401"
                           zFract="0.12114915"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40817"
                           xFract="0.35691864"
                           y3="3.86484"
                           yFract="0.87364638"
                           z3="12.5952"
                           zFract="0.74795246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.39196"
                           xFract="0.05694509"
                           y3="1.18272"
                           yFract="0.26735358"
                           z3="14.56942"
                           zFract="0.8651894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39022"
                           xFract="0.36316443"
                           y3="3.88901"
                           yFract="0.87911001"
                           z3="8.4685"
                           zFract="0.5028928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.19109"
                           xFract="0.53185442"
                           y3="0.91056"
                           yFract="0.20583243"
                           z3="10.65223"
                           zFract="0.63257127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00136"
                           xFract="0.41385189"
                           y3="1.92719"
                           yFract="0.43564121"
                           z3="4.11214"
                           zFract="0.24419503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56438"
                           xFract="0.75661116"
                           y3="2.25256"
                           yFract="0.5091914"
                           z3="6.35989"
                           zFract="0.37767526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11989"
                           xFract="0.91412774"
                           y3="4.41608"
                           yFract="0.99825465"
                           z3="16.64865"
                           zFract="0.98866225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95013"
                           xFract="0.59110885"
                           y3="3.58422"
                           yFract="0.81021257"
                           z3="1.94163"
                           zFract="0.11530162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83866"
                           xFract="0.35475852"
                           y3="1.68616"
                           yFract="0.38115639"
                           z3="12.66572"
                           zFract="0.75214022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68855"
                           xFract="0.07435833"
                           y3="3.58254"
                           yFract="0.80983223"
                           z3="14.82235"
                           zFract="0.88020938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91049"
                           xFract="0.37834832"
                           y3="1.77046"
                           yFract="0.4002124"
                           z3="8.54529"
                           zFract="0.50745289"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9214"
                           xFract="0.55015966"
                           y3="3.27168"
                           yFract="0.73956295"
                           z3="10.37642"
                           zFract="0.61619259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.433">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36611"
                           xFract="0.92696001"
                           y3="4.10315"
                           yFract="0.92751693"
                           z3="4.35082"
                           zFract="0.25836879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29854"
                           xFract="0.26551997"
                           y3="0.10008"
                           yFract="0.02262335"
                           z3="6.33642"
                           zFract="0.37628151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00623"
                           xFract="0.44281628"
                           y3="2.17502"
                           yFract="0.49166315"
                           z3="0.04145"
                           zFract="0.00246146"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31013"
                           xFract="0.08368495"
                           y3="1.27757"
                           yFract="0.28879443"
                           z3="1.99273"
                           zFract="0.11833614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99725"
                           xFract="0.8434703"
                           y3="4.00335"
                           yFract="0.90495707"
                           z3="12.62522"
                           zFract="0.74973517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15499"
                           xFract="0.56487958"
                           y3="1.26528"
                           yFract="0.28601682"
                           z3="14.77456"
                           zFract="0.87737142"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16479"
                           xFract="0.86184108"
                           y3="3.8757"
                           yFract="0.87610185"
                           z3="8.51228"
                           zFract="0.50549263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23656"
                           xFract="0.07867756"
                           y3="1.10584"
                           yFract="0.2499749"
                           z3="10.50518"
                           zFract="0.62383886"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51416"
                           xFract="0.90416471"
                           y3="1.91299"
                           yFract="0.43243186"
                           z3="4.20474"
                           zFract="0.24969398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07511"
                           xFract="0.24866947"
                           y3="2.33022"
                           yFract="0.52674584"
                           z3="6.31408"
                           zFract="0.37495488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52596"
                           xFract="0.38211218"
                           y3="4.29176"
                           yFract="0.97015155"
                           z3="0.00628"
                           zFract="0.00037293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54113"
                           xFract="0.08922546"
                           y3="3.45874"
                           yFract="0.78184729"
                           z3="2.06257"
                           zFract="0.12248351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42614"
                           xFract="0.86609166"
                           y3="1.72859"
                           yFract="0.39074825"
                           z3="12.66341"
                           zFract="0.75200304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.83772"
                           xFract="0.54608537"
                           y3="3.38057"
                           yFract="0.7641775"
                           z3="14.71979"
                           zFract="0.87411896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47658"
                           xFract="0.86736144"
                           y3="1.65246"
                           yFract="0.37353909"
                           z3="8.69268"
                           zFract="0.51620549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.54631"
                           xFract="0.044135"
                           y3="3.06877"
                           yFract="0.69369463"
                           z3="10.47997"
                           zFract="0.62234179"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24006"
                           xFract="0.41069309"
                           y3="4.04944"
                           yFract="0.91537522"
                           z3="4.1893"
                           zFract="0.24877709"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79589"
                           xFract="0.77024799"
                           y3="0.24018"
                           yFract="0.05429349"
                           z3="6.35558"
                           zFract="0.37741931"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4182"
                           xFract="0.89335304"
                           y3="1.98354"
                           yFract="0.44837966"
                           z3="16.83418"
                           zFract="0.99967975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17887"
                           xFract="0.57220375"
                           y3="1.28872"
                           yFract="0.29131543"
                           z3="2.03628"
                           zFract="0.12092231"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40078"
                           xFract="0.35864338"
                           y3="3.8673"
                           yFract="0.87420246"
                           z3="12.59877"
                           zFract="0.74816446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.40324"
                           xFract="0.05385978"
                           y3="1.17496"
                           yFract="0.26559943"
                           z3="14.56912"
                           zFract="0.86517159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38806"
                           xFract="0.36330133"
                           y3="3.88648"
                           yFract="0.8785381"
                           z3="8.45489"
                           zFract="0.50208459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18081"
                           xFract="0.53047716"
                           y3="0.91618"
                           yFract="0.20710282"
                           z3="10.64809"
                           zFract="0.63232542"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00931"
                           xFract="0.41537318"
                           y3="1.92688"
                           yFract="0.43557114"
                           z3="4.09933"
                           zFract="0.24343432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56113"
                           xFract="0.75548213"
                           y3="2.2482"
                           yFract="0.50820582"
                           z3="6.37072"
                           zFract="0.37831838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12778"
                           xFract="0.91501339"
                           y3="4.41025"
                           yFract="0.99693678"
                           z3="16.65531"
                           zFract="0.98905774"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95301"
                           xFract="0.59335899"
                           y3="3.59914"
                           yFract="0.81358524"
                           z3="1.93914"
                           zFract="0.11515375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84469"
                           xFract="0.35438149"
                           y3="1.67238"
                           yFract="0.37804142"
                           z3="12.66994"
                           zFract="0.75239082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7045"
                           xFract="0.07118954"
                           y3="3.58213"
                           yFract="0.80973954"
                           z3="14.81709"
                           zFract="0.87989702"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91017"
                           xFract="0.37821108"
                           y3="1.7698"
                           yFract="0.40006321"
                           z3="8.54231"
                           zFract="0.50727593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9066"
                           xFract="0.54851692"
                           y3="3.28278"
                           yFract="0.7420721"
                           z3="10.37094"
                           zFract="0.61586716"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.434">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37303"
                           xFract="0.92944269"
                           y3="4.11313"
                           yFract="0.92977291"
                           z3="4.3517"
                           zFract="0.25842104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30485"
                           xFract="0.26842576"
                           y3="0.11486"
                           yFract="0.02596437"
                           z3="6.33035"
                           zFract="0.37592105"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01704"
                           xFract="0.44478443"
                           y3="2.17371"
                           yFract="0.49136702"
                           z3="0.04068"
                           zFract="0.00241574"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31351"
                           xFract="0.08411848"
                           y3="1.28726"
                           yFract="0.29098485"
                           z3="1.99029"
                           zFract="0.11819124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99913"
                           xFract="0.84439668"
                           y3="4.00829"
                           yFract="0.90607376"
                           z3="12.63371"
                           zFract="0.75023934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1470"
                           xFract="0.5619919"
                           y3="1.25357"
                           yFract="0.28336977"
                           z3="14.77086"
                           zFract="0.8771517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16393"
                           xFract="0.86203327"
                           y3="3.87889"
                           yFract="0.87682295"
                           z3="8.5142"
                           zFract="0.50560665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.23838"
                           xFract="0.07802967"
                           y3="1.10326"
                           yFract="0.2493917"
                           z3="10.4997"
                           zFract="0.62351344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52491"
                           xFract="0.90684561"
                           y3="1.91809"
                           yFract="0.43358472"
                           z3="4.1938"
                           zFract="0.24904432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07147"
                           xFract="0.24803367"
                           y3="2.31829"
                           yFract="0.52404907"
                           z3="6.31424"
                           zFract="0.37496438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5243"
                           xFract="0.3808175"
                           y3="4.27743"
                           yFract="0.96691226"
                           z3="0.00752"
                           zFract="0.00044657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5405"
                           xFract="0.09023378"
                           y3="3.46657"
                           yFract="0.78361726"
                           z3="2.06755"
                           zFract="0.12277924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42219"
                           xFract="0.86452495"
                           y3="1.72157"
                           yFract="0.38916138"
                           z3="12.67845"
                           zFract="0.75289617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82038"
                           xFract="0.54228053"
                           y3="3.37694"
                           yFract="0.76335693"
                           z3="14.72538"
                           zFract="0.87445092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48615"
                           xFract="0.86839739"
                           y3="1.64505"
                           yFract="0.37186406"
                           z3="8.68776"
                           zFract="0.51591332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.55909"
                           xFract="0.04286962"
                           y3="3.07971"
                           yFract="0.69616761"
                           z3="10.4884"
                           zFract="0.6228424"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23245"
                           xFract="0.41187883"
                           y3="4.04675"
                           yFract="0.91476714"
                           z3="4.19472"
                           zFract="0.24909895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79091"
                           xFract="0.76873735"
                           y3="0.23544"
                           yFract="0.05322201"
                           z3="6.36017"
                           zFract="0.37769188"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4309"
                           xFract="0.89517014"
                           y3="1.97762"
                           yFract="0.44704144"
                           z3="16.83335"
                           zFract="0.99963046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18052"
                           xFract="0.57347392"
                           y3="1.2971"
                           yFract="0.29320973"
                           z3="2.03316"
                           zFract="0.12073703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.39422"
                           xFract="0.36022825"
                           y3="3.86996"
                           yFract="0.87480376"
                           z3="12.60269"
                           zFract="0.74839725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.41502"
                           xFract="0.05078284"
                           y3="1.16814"
                           yFract="0.26405777"
                           z3="14.57026"
                           zFract="0.86523928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38601"
                           xFract="0.36346756"
                           y3="3.8844"
                           yFract="0.87806792"
                           z3="8.44086"
                           zFract="0.50125143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17067"
                           xFract="0.5291793"
                           y3="0.92226"
                           yFract="0.20847721"
                           z3="10.64375"
                           zFract="0.63206769"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01727"
                           xFract="0.41686705"
                           y3="1.92631"
                           yFract="0.43544229"
                           z3="4.08691"
                           zFract="0.24269677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55655"
                           xFract="0.75425211"
                           y3="2.24525"
                           yFract="0.50753897"
                           z3="6.38207"
                           zFract="0.37899239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13559"
                           xFract="0.91580313"
                           y3="4.40371"
                           yFract="0.99545842"
                           z3="16.66308"
                           zFract="0.98951916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95627"
                           xFract="0.595653"
                           y3="3.61379"
                           yFract="0.81689687"
                           z3="1.93785"
                           zFract="0.11507715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85159"
                           xFract="0.35424373"
                           y3="1.65921"
                           yFract="0.37506434"
                           z3="12.67331"
                           zFract="0.75259094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71999"
                           xFract="0.06793674"
                           y3="3.58018"
                           yFract="0.80929874"
                           z3="14.81075"
                           zFract="0.87952052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91049"
                           xFract="0.37806576"
                           y3="1.76796"
                           yFract="0.39964728"
                           z3="8.53782"
                           zFract="0.5070093"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89272"
                           xFract="0.54703507"
                           y3="3.29371"
                           yFract="0.74454282"
                           z3="10.36784"
                           zFract="0.61568307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.435">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37963"
                           xFract="0.93185821"
                           y3="4.12307"
                           yFract="0.93201984"
                           z3="4.35147"
                           zFract="0.25840739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30993"
                           xFract="0.27112466"
                           y3="0.12994"
                           yFract="0.02937321"
                           z3="6.32438"
                           zFract="0.37556653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02674"
                           xFract="0.4464833"
                           y3="2.17194"
                           yFract="0.49096692"
                           z3="0.03907"
                           zFract="0.00232013"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31678"
                           xFract="0.08456789"
                           y3="1.2969"
                           yFract="0.29316397"
                           z3="1.98848"
                           zFract="0.11808375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00225"
                           xFract="0.84545052"
                           y3="4.01221"
                           yFract="0.90695987"
                           z3="12.64148"
                           zFract="0.75070075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13937"
                           xFract="0.55918599"
                           y3="1.24196"
                           yFract="0.28074533"
                           z3="14.76707"
                           zFract="0.87692663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16428"
                           xFract="0.86250529"
                           y3="3.88246"
                           yFract="0.87762994"
                           z3="8.51496"
                           zFract="0.50565178"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24049"
                           xFract="0.07713625"
                           y3="1.09901"
                           yFract="0.24843098"
                           z3="10.49572"
                           zFract="0.62327709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53616"
                           xFract="0.90955318"
                           y3="1.92256"
                           yFract="0.43459516"
                           z3="4.18252"
                           zFract="0.24837447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06738"
                           xFract="0.24755377"
                           y3="2.30696"
                           yFract="0.52148793"
                           z3="6.31435"
                           zFract="0.37497091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52188"
                           xFract="0.37965804"
                           y3="4.26298"
                           yFract="0.96364584"
                           z3="0.00844"
                           zFract="0.0005012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5407"
                           xFract="0.09107735"
                           y3="3.47438"
                           yFract="0.78538271"
                           z3="2.07299"
                           zFract="0.12310229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41742"
                           xFract="0.86289605"
                           y3="1.71542"
                           yFract="0.38777117"
                           z3="12.69265"
                           zFract="0.75373942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80296"
                           xFract="0.53848828"
                           y3="3.37356"
                           yFract="0.76259288"
                           z3="14.73106"
                           zFract="0.87478822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49511"
                           xFract="0.86927437"
                           y3="1.63729"
                           yFract="0.37010992"
                           z3="8.68046"
                           zFract="0.51547982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.57301"
                           xFract="0.04154609"
                           y3="3.09211"
                           yFract="0.69897063"
                           z3="10.49817"
                           zFract="0.62342258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22445"
                           xFract="0.41319629"
                           y3="4.04455"
                           yFract="0.91426984"
                           z3="4.1998"
                           zFract="0.24940062"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78585"
                           xFract="0.7670901"
                           y3="0.22963"
                           yFract="0.05190866"
                           z3="6.36514"
                           zFract="0.37798702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4439"
                           xFract="0.89716126"
                           y3="1.97272"
                           yFract="0.4459338"
                           z3="16.83214"
                           zFract="0.9995586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18262"
                           xFract="0.57483782"
                           y3="1.30553"
                           yFract="0.29511533"
                           z3="2.0307"
                           zFract="0.12059094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38852"
                           xFract="0.36165606"
                           y3="3.87272"
                           yFract="0.87542766"
                           z3="12.60692"
                           zFract="0.74864844"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42723"
                           xFract="0.04773249"
                           y3="1.1623"
                           yFract="0.26273764"
                           z3="14.57293"
                           zFract="0.86539784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3841"
                           xFract="0.36365385"
                           y3="3.88274"
                           yFract="0.87769268"
                           z3="8.42651"
                           zFract="0.50039927"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16075"
                           xFract="0.52798102"
                           y3="0.92884"
                           yFract="0.20996461"
                           z3="10.6392"
                           zFract="0.6317975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02524"
                           xFract="0.41834252"
                           y3="1.92556"
                           yFract="0.43527276"
                           z3="4.07498"
                           zFract="0.24198832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55079"
                           xFract="0.75295948"
                           y3="2.24379"
                           yFract="0.50720894"
                           z3="6.39376"
                           zFract="0.37968659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14331"
                           xFract="0.91649952"
                           y3="4.3965"
                           yFract="0.9938286"
                           z3="16.67188"
                           zFract="0.99004174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95989"
                           xFract="0.59797341"
                           y3="3.62805"
                           yFract="0.82012034"
                           z3="1.93774"
                           zFract="0.11507061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85923"
                           xFract="0.35433447"
                           y3="1.64678"
                           yFract="0.37225455"
                           z3="12.67585"
                           zFract="0.75274177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7350"
                           xFract="0.06459933"
                           y3="3.57665"
                           yFract="0.80850078"
                           z3="14.80338"
                           zFract="0.87908287"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91148"
                           xFract="0.37792388"
                           y3="1.76499"
                           yFract="0.39897591"
                           z3="8.5319"
                           zFract="0.50665774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87976"
                           xFract="0.54570168"
                           y3="3.30436"
                           yFract="0.74695025"
                           z3="10.36708"
                           zFract="0.61563794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s14s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.436">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38588"
                           xFract="0.93419164"
                           y3="4.13289"
                           yFract="0.93423965"
                           z3="4.35021"
                           zFract="0.25833256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31375"
                           xFract="0.27358933"
                           y3="0.14513"
                           yFract="0.0328069"
                           z3="6.31852"
                           zFract="0.37521854"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03533"
                           xFract="0.44791061"
                           y3="2.16969"
                           yFract="0.49045831"
                           z3="0.03668"
                           zFract="0.0021782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31986"
                           xFract="0.08505111"
                           y3="1.30651"
                           yFract="0.29533631"
                           z3="1.9873"
                           zFract="0.11801368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00654"
                           xFract="0.8466057"
                           y3="4.0150"
                           yFract="0.90759055"
                           z3="12.64848"
                           zFract="0.75111644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13206"
                           xFract="0.55645968"
                           y3="1.2305"
                           yFract="0.2781548"
                           z3="14.76334"
                           zFract="0.87670513"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16585"
                           xFract="0.86325004"
                           y3="3.88633"
                           yFract="0.87850476"
                           z3="8.51461"
                           zFract="0.50563099"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24296"
                           xFract="0.07600168"
                           y3="1.09325"
                           yFract="0.24712894"
                           z3="10.49329"
                           zFract="0.62313279"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54778"
                           xFract="0.91226312"
                           y3="1.92641"
                           yFract="0.43546546"
                           z3="4.17104"
                           zFract="0.24769274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06293"
                           xFract="0.24722008"
                           y3="2.2963"
                           yFract="0.51907824"
                           z3="6.31433"
                           zFract="0.37496972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51869"
                           xFract="0.37864593"
                           y3="4.2485"
                           yFract="0.96037264"
                           z3="0.00899"
                           zFract="0.00053386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54169"
                           xFract="0.09176514"
                           y3="3.48218"
                           yFract="0.7871459"
                           z3="2.07885"
                           zFract="0.12345028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41189"
                           xFract="0.861228"
                           y3="1.71024"
                           yFract="0.38660023"
                           z3="12.70582"
                           zFract="0.75452151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78555"
                           xFract="0.53472173"
                           y3="3.37039"
                           yFract="0.7618763"
                           z3="14.73679"
                           zFract="0.87512849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5034"
                           xFract="0.8700021"
                           y3="1.62937"
                           yFract="0.3683196"
                           z3="8.67099"
                           zFract="0.51491745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.58796"
                           xFract="0.04015654"
                           y3="3.10571"
                           yFract="0.7020449"
                           z3="10.5091"
                           zFract="0.62407165"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21603"
                           xFract="0.41465362"
                           y3="4.04286"
                           yFract="0.91388781"
                           z3="4.20452"
                           zFract="0.24968092"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78078"
                           xFract="0.76532335"
                           y3="0.22278"
                           yFract="0.05036022"
                           z3="6.37043"
                           zFract="0.37830116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.45712"
                           xFract="0.89930395"
                           y3="1.96878"
                           yFract="0.44504317"
                           z3="16.83048"
                           zFract="0.99946003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18514"
                           xFract="0.57628282"
                           y3="1.31395"
                           yFract="0.29701867"
                           z3="2.02883"
                           zFract="0.1204799"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3837"
                           xFract="0.36291272"
                           y3="3.87549"
                           yFract="0.87605381"
                           z3="12.61137"
                           zFract="0.7489127"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43978"
                           xFract="0.04472634"
                           y3="1.15744"
                           yFract="0.26163903"
                           z3="14.57719"
                           zFract="0.86565081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3824"
                           xFract="0.36384085"
                           y3="3.88145"
                           yFract="0.87740107"
                           z3="8.41195"
                           zFract="0.49953464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.15116"
                           xFract="0.52690498"
                           y3="0.93593"
                           yFract="0.2115673"
                           z3="10.63448"
                           zFract="0.6315172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03323"
                           xFract="0.41980496"
                           y3="1.92466"
                           yFract="0.43506932"
                           z3="4.06362"
                           zFract="0.24131372"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54403"
                           xFract="0.75164403"
                           y3="2.24386"
                           yFract="0.50722476"
                           z3="6.40564"
                           zFract="0.38039207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15097"
                           xFract="0.91711184"
                           y3="4.38865"
                           yFract="0.99205411"
                           z3="16.68164"
                           zFract="0.99062132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96382"
                           xFract="0.60030138"
                           y3="3.64184"
                           yFract="0.82323757"
                           z3="1.93878"
                           zFract="0.11513237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86745"
                           xFract="0.35463257"
                           y3="1.63518"
                           yFract="0.36963237"
                           z3="12.67756"
                           zFract="0.75284332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74949"
                           xFract="0.06118288"
                           y3="3.57152"
                           yFract="0.80734114"
                           z3="14.79507"
                           zFract="0.87858938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9132"
                           xFract="0.37780736"
                           y3="1.76098"
                           yFract="0.39806945"
                           z3="8.52468"
                           zFract="0.50622899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86773"
                           xFract="0.54451079"
                           y3="3.31466"
                           yFract="0.74927856"
                           z3="10.36859"
                           zFract="0.61572761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.437">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39175"
                           xFract="0.9364326"
                           y3="4.14255"
                           yFract="0.9364233"
                           z3="4.34795"
                           zFract="0.25819835"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31625"
                           xFract="0.27578994"
                           y3="0.16027"
                           yFract="0.0362293"
                           z3="6.31277"
                           zFract="0.37487708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04284"
                           xFract="0.44906998"
                           y3="2.16694"
                           yFract="0.48983667"
                           z3="0.03358"
                           zFract="0.00199411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32267"
                           xFract="0.08558379"
                           y3="1.31609"
                           yFract="0.29750186"
                           z3="1.98672"
                           zFract="0.11797924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01194"
                           xFract="0.8478448"
                           y3="4.01661"
                           yFract="0.9079545"
                           z3="12.65467"
                           zFract="0.75148402"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12503"
                           xFract="0.55381079"
                           y3="1.21924"
                           yFract="0.27560948"
                           z3="14.75977"
                           zFract="0.87649313"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16862"
                           xFract="0.86424554"
                           y3="3.89034"
                           yFract="0.87941122"
                           z3="8.5132"
                           zFract="0.50554726"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24587"
                           xFract="0.07463405"
                           y3="1.08619"
                           yFract="0.24553302"
                           z3="10.49243"
                           zFract="0.62308172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55966"
                           xFract="0.91495613"
                           y3="1.92966"
                           yFract="0.43620012"
                           z3="4.15956"
                           zFract="0.24701102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05824"
                           xFract="0.24701926"
                           y3="2.2864"
                           yFract="0.51684034"
                           z3="6.3141"
                           zFract="0.37495607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51474"
                           xFract="0.37779277"
                           y3="4.23411"
                           yFract="0.95711978"
                           z3="0.00916"
                           zFract="0.00054396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54346"
                           xFract="0.0923025"
                           y3="3.4900"
                           yFract="0.78891361"
                           z3="2.08512"
                           zFract="0.12382262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40567"
                           xFract="0.85954581"
                           y3="1.70613"
                           yFract="0.38567117"
                           z3="12.71779"
                           zFract="0.75523234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76824"
                           xFract="0.53099283"
                           y3="3.36738"
                           yFract="0.76119588"
                           z3="14.74256"
                           zFract="0.87547113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51098"
                           xFract="0.8705931"
                           y3="1.62147"
                           yFract="0.36653381"
                           z3="8.6596"
                           zFract="0.51424107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60383"
                           xFract="0.0386954"
                           y3="3.12027"
                           yFract="0.70533618"
                           z3="10.52097"
                           zFract="0.62477653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20721"
                           xFract="0.41624689"
                           y3="4.04168"
                           yFract="0.91362108"
                           z3="4.20884"
                           zFract="0.24993746"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77575"
                           xFract="0.76345367"
                           y3="0.21495"
                           yFract="0.04859025"
                           z3="6.37595"
                           zFract="0.37862896"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.47043"
                           xFract="0.90157164"
                           y3="1.96579"
                           yFract="0.44436728"
                           z3="16.82837"
                           zFract="0.99933473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.18807"
                           xFract="0.57780582"
                           y3="1.32235"
                           yFract="0.29891749"
                           z3="2.02749"
                           zFract="0.12040032"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37977"
                           xFract="0.36398498"
                           y3="3.87817"
                           yFract="0.87665963"
                           z3="12.61598"
                           zFract="0.74918646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45256"
                           xFract="0.04178706"
                           y3="1.15357"
                           yFract="0.26076422"
                           z3="14.58305"
                           zFract="0.8659988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38091"
                           xFract="0.36402064"
                           y3="3.88046"
                           yFract="0.87717728"
                           z3="8.39731"
                           zFract="0.49866526"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.14198"
                           xFract="0.52596798"
                           y3="0.94354"
                           yFract="0.21328754"
                           z3="10.6296"
                           zFract="0.63122741"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04124"
                           xFract="0.42126227"
                           y3="1.92368"
                           yFract="0.43484779"
                           z3="4.05293"
                           zFract="0.24067891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53645"
                           xFract="0.75034323"
                           y3="2.24548"
                           yFract="0.50759096"
                           z3="6.41755"
                           zFract="0.38109933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15856"
                           xFract="0.91764376"
                           y3="4.38021"
                           yFract="0.99014625"
                           z3="16.69225"
                           zFract="0.99125139"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96803"
                           xFract="0.60261974"
                           y3="3.65506"
                           yFract="0.82622595"
                           z3="1.94097"
                           zFract="0.11526242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87611"
                           xFract="0.35512304"
                           y3="1.62452"
                           yFract="0.36722268"
                           z3="12.67847"
                           zFract="0.75289736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76345"
                           xFract="0.05768935"
                           y3="3.56479"
                           yFract="0.80581982"
                           z3="14.78593"
                           zFract="0.87804662"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91565"
                           xFract="0.37772751"
                           y3="1.75603"
                           yFract="0.3969505"
                           z3="8.51632"
                           zFract="0.50573254"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85662"
                           xFract="0.54344914"
                           y3="3.32451"
                           yFract="0.75150515"
                           z3="10.37222"
                           zFract="0.61594317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s6;s5s6;s7;s8;s1s12;s2;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s7s8s10s15s23s24;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.438">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39724"
                           xFract="0.93857205"
                           y3="4.15197"
                           yFract="0.93855269"
                           z3="4.34477"
                           zFract="0.25800951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31741"
                           xFract="0.27770224"
                           y3="0.17518"
                           yFract="0.0395997"
                           z3="6.30711"
                           zFract="0.37454097"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04932"
                           xFract="0.44997008"
                           y3="2.16368"
                           yFract="0.48909975"
                           z3="0.02983"
                           zFract="0.00177142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32513"
                           xFract="0.08618273"
                           y3="1.32565"
                           yFract="0.2996629"
                           z3="1.98673"
                           zFract="0.11797983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01836"
                           xFract="0.84914455"
                           y3="4.01699"
                           yFract="0.9080404"
                           z3="12.66002"
                           zFract="0.75180173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11825"
                           xFract="0.55124023"
                           y3="1.20824"
                           yFract="0.27312293"
                           z3="14.75648"
                           zFract="0.87629776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17257"
                           xFract="0.86547657"
                           y3="3.89439"
                           yFract="0.88032672"
                           z3="8.51083"
                           zFract="0.50540652"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.24929"
                           xFract="0.07304677"
                           y3="1.07807"
                           yFract="0.2436975"
                           z3="10.49311"
                           zFract="0.6231221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57168"
                           xFract="0.91761213"
                           y3="1.93234"
                           yFract="0.43680594"
                           z3="4.14824"
                           zFract="0.24633879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05347"
                           xFract="0.24692792"
                           y3="2.27733"
                           yFract="0.51479007"
                           z3="6.31361"
                           zFract="0.37492697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.51003"
                           xFract="0.37711099"
                           y3="4.21992"
                           yFract="0.95391213"
                           z3="0.00893"
                           zFract="0.0005303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54595"
                           xFract="0.09270342"
                           y3="3.49786"
                           yFract="0.79069036"
                           z3="2.09172"
                           zFract="0.12421455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39885"
                           xFract="0.85787162"
                           y3="1.70313"
                           yFract="0.38499302"
                           z3="12.72841"
                           zFract="0.75586299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75114"
                           xFract="0.52731974"
                           y3="3.3645"
                           yFract="0.76054486"
                           z3="14.74833"
                           zFract="0.87581378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51782"
                           xFract="0.87106183"
                           y3="1.61377"
                           yFract="0.36479323"
                           z3="8.64655"
                           zFract="0.51346611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62046"
                           xFract="0.03716234"
                           y3="3.13551"
                           yFract="0.70878118"
                           z3="10.53357"
                           zFract="0.62552477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19799"
                           xFract="0.41797951"
                           y3="4.04104"
                           yFract="0.91347641"
                           z3="4.21277"
                           zFract="0.25017083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77078"
                           xFract="0.76149175"
                           y3="0.2062"
                           yFract="0.04661231"
                           z3="6.38161"
                           zFract="0.37896507"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.48372"
                           xFract="0.90393487"
                           y3="1.96368"
                           yFract="0.44389032"
                           z3="16.82577"
                           zFract="0.99918033"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19141"
                           xFract="0.57940005"
                           y3="1.33067"
                           yFract="0.30079823"
                           z3="2.02658"
                           zFract="0.12034628"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37671"
                           xFract="0.36486885"
                           y3="3.88069"
                           yFract="0.87722927"
                           z3="12.62069"
                           zFract="0.74946616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46546"
                           xFract="0.03893392"
                           y3="1.15067"
                           yFract="0.26010867"
                           z3="14.59051"
                           zFract="0.86644181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37965"
                           xFract="0.36418027"
                           y3="3.87969"
                           yFract="0.87700322"
                           z3="8.38273"
                           zFract="0.49779944"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1333"
                           xFract="0.52518877"
                           y3="0.95168"
                           yFract="0.21512758"
                           z3="10.62454"
                           zFract="0.63092693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04926"
                           xFract="0.42271702"
                           y3="1.92266"
                           yFract="0.43461722"
                           z3="4.04301"
                           zFract="0.24008982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52825"
                           xFract="0.74910077"
                           y3="2.24869"
                           yFract="0.50831658"
                           z3="6.42933"
                           zFract="0.38179888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1661"
                           xFract="0.9181026"
                           y3="4.37121"
                           yFract="0.9881118"
                           z3="16.70362"
                           zFract="0.99192658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97246"
                           xFract="0.60490431"
                           y3="3.6676"
                           yFract="0.82906061"
                           z3="1.94426"
                           zFract="0.1154578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88501"
                           xFract="0.35577692"
                           y3="1.61489"
                           yFract="0.36504582"
                           z3="12.67864"
                           zFract="0.75290746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77688"
                           xFract="0.05412212"
                           y3="3.55649"
                           yFract="0.80394361"
                           z3="14.77608"
                           zFract="0.87746168"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91882"
                           xFract="0.37769367"
                           y3="1.75024"
                           yFract="0.39564168"
                           z3="8.50698"
                           zFract="0.5051779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8464"
                           xFract="0.54249955"
                           y3="3.33381"
                           yFract="0.75360741"
                           z3="10.3778"
                           zFract="0.61627454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.439">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40231"
                           xFract="0.9405965"
                           y3="4.1611"
                           yFract="0.94061652"
                           z3="4.34073"
                           zFract="0.2577696"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31722"
                           xFract="0.27930616"
                           y3="0.1897"
                           yFract="0.04288195"
                           z3="6.30154"
                           zFract="0.3742102"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.0548"
                           xFract="0.45061224"
                           y3="2.15987"
                           yFract="0.4882385"
                           z3="0.02552"
                           zFract="0.00151548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32714"
                           xFract="0.08686863"
                           y3="1.3352"
                           yFract="0.30182168"
                           z3="1.98729"
                           zFract="0.11801309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02567"
                           xFract="0.85048065"
                           y3="4.01615"
                           yFract="0.90785052"
                           z3="12.66453"
                           zFract="0.75206955"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11164"
                           xFract="0.54873573"
                           y3="1.19753"
                           yFract="0.27070193"
                           z3="14.75358"
                           zFract="0.87612555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17764"
                           xFract="0.86691554"
                           y3="3.89834"
                           yFract="0.88121962"
                           z3="8.50761"
                           zFract="0.50521531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2533"
                           xFract="0.07124792"
                           y3="1.0691"
                           yFract="0.24166983"
                           z3="10.49524"
                           zFract="0.62324859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58373"
                           xFract="0.92021184"
                           y3="1.93447"
                           yFract="0.43728743"
                           z3="4.13724"
                           zFract="0.24568557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04875"
                           xFract="0.24692852"
                           y3="2.26916"
                           yFract="0.51294325"
                           z3="6.31278"
                           zFract="0.37487768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5046"
                           xFract="0.37660634"
                           y3="4.20605"
                           yFract="0.95077682"
                           z3="0.00834"
                           zFract="0.00049526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54912"
                           xFract="0.092978"
                           y3="3.50578"
                           yFract="0.79248067"
                           z3="2.09862"
                           zFract="0.1246243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39155"
                           xFract="0.85623231"
                           y3="1.70127"
                           yFract="0.38457256"
                           z3="12.73757"
                           zFract="0.75640695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73436"
                           xFract="0.52371834"
                           y3="3.3617"
                           yFract="0.75991191"
                           z3="14.75405"
                           zFract="0.87615346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52392"
                           xFract="0.8714264"
                           y3="1.60643"
                           yFract="0.36313402"
                           z3="8.63213"
                           zFract="0.51260979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.63771"
                           xFract="0.03555537"
                           y3="3.15117"
                           yFract="0.71232112"
                           z3="10.54669"
                           zFract="0.62630389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1884"
                           xFract="0.41984333"
                           y3="4.04092"
                           yFract="0.91344928"
                           z3="4.21629"
                           zFract="0.25037987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76594"
                           xFract="0.75946486"
                           y3="0.19665"
                           yFract="0.04445353"
                           z3="6.3873"
                           zFract="0.37930297"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.49688"
                           xFract="0.90636759"
                           y3="1.96241"
                           yFract="0.44360324"
                           z3="16.82267"
                           zFract="0.99899624"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19513"
                           xFract="0.5810551"
                           y3="1.33887"
                           yFract="0.30265184"
                           z3="2.0260"
                           zFract="0.12031184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37448"
                           xFract="0.3655631"
                           y3="3.88297"
                           yFract="0.87774467"
                           z3="12.62544"
                           zFract="0.74974823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47835"
                           xFract="0.03618785"
                           y3="1.1487"
                           yFract="0.25966335"
                           z3="14.59952"
                           zFract="0.86697686"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3786"
                           xFract="0.36431462"
                           y3="3.87906"
                           yFract="0.87686081"
                           z3="8.36837"
                           zFract="0.49694669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12522"
                           xFract="0.52458692"
                           y3="0.96035"
                           yFract="0.21708743"
                           z3="10.61931"
                           zFract="0.63061635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05731"
                           xFract="0.42417877"
                           y3="1.92165"
                           yFract="0.43438891"
                           z3="4.03394"
                           zFract="0.23955121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51962"
                           xFract="0.74795045"
                           y3="2.25346"
                           yFract="0.50939483"
                           z3="6.44083"
                           zFract="0.38248179"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17361"
                           xFract="0.91849792"
                           y3="4.3617"
                           yFract="0.98596207"
                           z3="16.71561"
                           zFract="0.9926386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97707"
                           xFract="0.60713823"
                           y3="3.67938"
                           yFract="0.83172348"
                           z3="1.94861"
                           zFract="0.11571612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89397"
                           xFract="0.35656799"
                           y3="1.60637"
                           yFract="0.36311988"
                           z3="12.67813"
                           zFract="0.75287717"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.78977"
                           xFract="0.05048993"
                           y3="3.54668"
                           yFract="0.80172606"
                           z3="14.76565"
                           zFract="0.87684231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92271"
                           xFract="0.37772053"
                           y3="1.74374"
                           yFract="0.39417235"
                           z3="8.49688"
                           zFract="0.50457812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83705"
                           xFract="0.54164908"
                           y3="3.34248"
                           yFract="0.75556726"
                           z3="10.38512"
                           zFract="0.61670923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.440">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40697"
                           xFract="0.94250112"
                           y3="4.16988"
                           yFract="0.94260124"
                           z3="4.33592"
                           zFract="0.25748396"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31568"
                           xFract="0.28058478"
                           y3="0.20368"
                           yFract="0.04604212"
                           z3="6.29602"
                           zFract="0.3738824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05935"
                           xFract="0.45101018"
                           y3="2.15551"
                           yFract="0.48725293"
                           z3="0.02075"
                           zFract="0.00123222"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32864"
                           xFract="0.08765211"
                           y3="1.34473"
                           yFract="0.30397593"
                           z3="1.98836"
                           zFract="0.11807663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03374"
                           xFract="0.85182991"
                           y3="4.01411"
                           yFract="0.90738938"
                           z3="12.6682"
                           zFract="0.75228749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10517"
                           xFract="0.5462948"
                           y3="1.18714"
                           yFract="0.26835327"
                           z3="14.75116"
                           zFract="0.87598184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.18375"
                           xFract="0.86853099"
                           y3="3.90205"
                           yFract="0.88205826"
                           z3="8.50365"
                           zFract="0.50498015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.25798"
                           xFract="0.06925235"
                           y3="1.05955"
                           yFract="0.23951105"
                           z3="10.49873"
                           zFract="0.62345584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59571"
                           xFract="0.92274021"
                           y3="1.93609"
                           yFract="0.43765363"
                           z3="4.12671"
                           zFract="0.24506025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04423"
                           xFract="0.24699846"
                           y3="2.26195"
                           yFract="0.51131343"
                           z3="6.31156"
                           zFract="0.37480523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49846"
                           xFract="0.37629154"
                           y3="4.19263"
                           yFract="0.94774324"
                           z3="0.00739"
                           zFract="0.00043885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55289"
                           xFract="0.09314191"
                           y3="3.51376"
                           yFract="0.79428455"
                           z3="2.10574"
                           zFract="0.12504711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38391"
                           xFract="0.85465642"
                           y3="1.70056"
                           yFract="0.38441206"
                           z3="12.74516"
                           zFract="0.75685768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71803"
                           xFract="0.52021181"
                           y3="3.35896"
                           yFract="0.75929253"
                           z3="14.75969"
                           zFract="0.87648838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52929"
                           xFract="0.87170569"
                           y3="1.5996"
                           yFract="0.3615901"
                           z3="8.61664"
                           zFract="0.51168994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6554"
                           xFract="0.03388261"
                           y3="3.16701"
                           yFract="0.71590174"
                           z3="10.56015"
                           zFract="0.6271032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17848"
                           xFract="0.42183166"
                           y3="4.04133"
                           yFract="0.91354197"
                           z3="4.21941"
                           zFract="0.25056514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76124"
                           xFract="0.75738738"
                           y3="0.18641"
                           yFract="0.04213878"
                           z3="6.39291"
                           zFract="0.37963611"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50979"
                           xFract="0.90883953"
                           y3="1.96192"
                           yFract="0.44349248"
                           z3="16.81909"
                           zFract="0.99878364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19921"
                           xFract="0.5827648"
                           y3="1.34693"
                           yFract="0.3044738"
                           z3="2.02566"
                           zFract="0.12029165"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37304"
                           xFract="0.36606992"
                           y3="3.88496"
                           yFract="0.87819451"
                           z3="12.63016"
                           zFract="0.75002852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49109"
                           xFract="0.03356835"
                           y3="1.14759"
                           yFract="0.25941243"
                           z3="14.60999"
                           zFract="0.86759861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37773"
                           xFract="0.36442051"
                           y3="3.87849"
                           yFract="0.87673197"
                           z3="8.35439"
                           zFract="0.4961165"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11782"
                           xFract="0.52417583"
                           y3="0.96953"
                           yFract="0.21916257"
                           z3="10.61391"
                           zFract="0.63029568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06535"
                           xFract="0.42564648"
                           y3="1.92071"
                           yFract="0.43417643"
                           z3="4.0258"
                           zFract="0.23906782"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51076"
                           xFract="0.74692916"
                           y3="2.25977"
                           yFract="0.5108212"
                           z3="6.45191"
                           zFract="0.38313976"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18112"
                           xFract="0.91884126"
                           y3="4.35173"
                           yFract="0.98370836"
                           z3="16.72809"
                           zFract="0.99337971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98178"
                           xFract="0.60929338"
                           y3="3.69029"
                           yFract="0.83418968"
                           z3="1.9540"
                           zFract="0.1160362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9028"
                           xFract="0.35746812"
                           y3="1.59904"
                           yFract="0.36146294"
                           z3="12.67702"
                           zFract="0.75281125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80216"
                           xFract="0.04679626"
                           y3="3.53546"
                           yFract="0.79918977"
                           z3="14.7548"
                           zFract="0.87619799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92725"
                           xFract="0.37780909"
                           y3="1.73666"
                           yFract="0.39257192"
                           z3="8.48623"
                           zFract="0.50394568"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82852"
                           xFract="0.54087663"
                           y3="3.35042"
                           yFract="0.75736209"
                           z3="10.39397"
                           zFract="0.61723478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s4s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.441">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41121"
                           xFract="0.94427605"
                           y3="4.17824"
                           yFract="0.94449102"
                           z3="4.33042"
                           zFract="0.25715735"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31284"
                           xFract="0.28152865"
                           y3="0.21695"
                           yFract="0.0490418"
                           z3="6.29054"
                           zFract="0.37355698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06301"
                           xFract="0.45116947"
                           y3="2.15058"
                           yFract="0.4861385"
                           z3="0.0156"
                           zFract="0.00092639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32956"
                           xFract="0.08854801"
                           y3="1.35425"
                           yFract="0.30612792"
                           z3="1.98988"
                           zFract="0.11816689"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.04241"
                           xFract="0.85317003"
                           y3="4.01095"
                           yFract="0.90667506"
                           z3="12.67105"
                           zFract="0.75245673"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09878"
                           xFract="0.54390909"
                           y3="1.1771"
                           yFract="0.26608373"
                           z3="14.7493"
                           zFract="0.87587138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19083"
                           xFract="0.8702979"
                           y3="3.90542"
                           yFract="0.88282005"
                           z3="8.4991"
                           zFract="0.50470995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2634"
                           xFract="0.06707123"
                           y3="1.04964"
                           yFract="0.2372709"
                           z3="10.50345"
                           zFract="0.62373613"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.60751"
                           xFract="0.92517908"
                           y3="1.93723"
                           yFract="0.43791133"
                           z3="4.11677"
                           zFract="0.24446998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04007"
                           xFract="0.24711322"
                           y3="2.25576"
                           yFract="0.50991418"
                           z3="6.30989"
                           zFract="0.37470606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49166"
                           xFract="0.3761681"
                           y3="4.17976"
                           yFract="0.94483398"
                           z3="0.00614"
                           zFract="0.00036462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55719"
                           xFract="0.0932111"
                           y3="3.52182"
                           yFract="0.79610651"
                           z3="2.11301"
                           zFract="0.12547884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37609"
                           xFract="0.85316962"
                           y3="1.70095"
                           yFract="0.38450022"
                           z3="12.75114"
                           zFract="0.75721279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70225"
                           xFract="0.51681521"
                           y3="3.35624"
                           yFract="0.75867767"
                           z3="14.76518"
                           zFract="0.8768144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53395"
                           xFract="0.87191607"
                           y3="1.59339"
                           yFract="0.36018634"
                           z3="8.60035"
                           zFract="0.51072257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67337"
                           xFract="0.03214938"
                           y3="3.1828"
                           yFract="0.71947107"
                           z3="10.57375"
                           zFract="0.62791082"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.16828"
                           xFract="0.42393357"
                           y3="4.04226"
                           yFract="0.91375219"
                           z3="4.22213"
                           zFract="0.25072667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75671"
                           xFract="0.75528103"
                           y3="0.17562"
                           yFract="0.0396997"
                           z3="6.39833"
                           zFract="0.37995797"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52235"
                           xFract="0.91131981"
                           y3="1.96211"
                           yFract="0.44353543"
                           z3="16.81504"
                           zFract="0.99854314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20363"
                           xFract="0.58451733"
                           y3="1.35478"
                           yFract="0.30624829"
                           z3="2.02544"
                           zFract="0.12027858"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37234"
                           xFract="0.36639006"
                           y3="3.88658"
                           yFract="0.87856071"
                           z3="12.63479"
                           zFract="0.75030347"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50357"
                           xFract="0.03108791"
                           y3="1.14726"
                           yFract="0.25933783"
                           z3="14.62181"
                           zFract="0.86830053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37702"
                           xFract="0.36449169"
                           y3="3.87789"
                           yFract="0.87659634"
                           z3="8.34093"
                           zFract="0.49531719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11118"
                           xFract="0.52396664"
                           y3="0.97918"
                           yFract="0.22134395"
                           z3="10.60832"
                           zFract="0.62996372"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0734"
                           xFract="0.42712857"
                           y3="1.91988"
                           yFract="0.43398881"
                           z3="4.01868"
                           zFract="0.23864501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50185"
                           xFract="0.74606649"
                           y3="2.26757"
                           yFract="0.51258439"
                           z3="6.46244"
                           zFract="0.38376508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18863"
                           xFract="0.91914051"
                           y3="4.34137"
                           yFract="0.98136648"
                           z3="16.74094"
                           zFract="0.99414279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98656"
                           xFract="0.61135713"
                           y3="3.70027"
                           yFract="0.83644566"
                           z3="1.96035"
                           zFract="0.11641328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91129"
                           xFract="0.35844184"
                           y3="1.59295"
                           yFract="0.3600863"
                           z3="12.67538"
                           zFract="0.75271386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.81404"
                           xFract="0.04305324"
                           y3="3.52292"
                           yFract="0.79635511"
                           z3="14.74368"
                           zFract="0.87553764"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9324"
                           xFract="0.37796507"
                           y3="1.72912"
                           yFract="0.39086751"
                           z3="8.47524"
                           zFract="0.50329305"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82076"
                           xFract="0.54016449"
                           y3="3.35756"
                           yFract="0.75897609"
                           z3="10.4041"
                           zFract="0.61783633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10s16;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.442">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41502"
                           xFract="0.94591595"
                           y3="4.18615"
                           yFract="0.94627908"
                           z3="4.3243"
                           zFract="0.25679392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30873"
                           xFract="0.28213009"
                           y3="0.22939"
                           yFract="0.05185386"
                           z3="6.28507"
                           zFract="0.37323215"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06585"
                           xFract="0.45110154"
                           y3="2.14506"
                           yFract="0.48489071"
                           z3="0.01017"
                           zFract="0.00060393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32986"
                           xFract="0.08956302"
                           y3="1.36375"
                           yFract="0.3082754"
                           z3="1.99179"
                           zFract="0.11828032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05152"
                           xFract="0.85447987"
                           y3="4.00676"
                           yFract="0.90572791"
                           z3="12.6731"
                           zFract="0.75257847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09242"
                           xFract="0.5415722"
                           y3="1.16744"
                           yFract="0.26390009"
                           z3="14.74807"
                           zFract="0.87579834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19878"
                           xFract="0.87218539"
                           y3="3.90835"
                           yFract="0.88348238"
                           z3="8.49411"
                           zFract="0.50441362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26959"
                           xFract="0.06472693"
                           y3="1.03962"
                           yFract="0.23500588"
                           z3="10.50925"
                           zFract="0.62408055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.61904"
                           xFract="0.9275165"
                           y3="1.93794"
                           yFract="0.43807183"
                           z3="4.10756"
                           zFract="0.24392305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03642"
                           xFract="0.24724907"
                           y3="2.25064"
                           yFract="0.50875681"
                           z3="6.30773"
                           zFract="0.37457779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48423"
                           xFract="0.37624147"
                           y3="4.16754"
                           yFract="0.94207165"
                           z3="0.00463"
                           zFract="0.00027495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56192"
                           xFract="0.09320855"
                           y3="3.52999"
                           yFract="0.79795333"
                           z3="2.12036"
                           zFract="0.12591531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36826"
                           xFract="0.85180067"
                           y3="1.7024"
                           yFract="0.38482799"
                           z3="12.75546"
                           zFract="0.75746933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68715"
                           xFract="0.51355174"
                           y3="3.35352"
                           yFract="0.75806281"
                           z3="14.77047"
                           zFract="0.87712854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53796"
                           xFract="0.87207832"
                           y3="1.58788"
                           yFract="0.3589408"
                           z3="8.58353"
                           zFract="0.50972374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69144"
                           xFract="0.03037058"
                           y3="3.19836"
                           yFract="0.7229884"
                           z3="10.58735"
                           zFract="0.62871844"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15785"
                           xFract="0.42613815"
                           y3="4.0437"
                           yFract="0.91407771"
                           z3="4.22446"
                           zFract="0.25086503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75236"
                           xFract="0.75316357"
                           y3="0.16442"
                           yFract="0.03716794"
                           z3="6.40344"
                           zFract="0.38026143"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53444"
                           xFract="0.91377703"
                           y3="1.96291"
                           yFract="0.44371627"
                           z3="16.81056"
                           zFract="0.9982771"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20837"
                           xFract="0.5863065"
                           y3="1.3624"
                           yFract="0.30797079"
                           z3="2.02524"
                           zFract="0.12026671"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3723"
                           xFract="0.36653804"
                           y3="3.88782"
                           yFract="0.87884101"
                           z3="12.63928"
                           zFract="0.7505701"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51566"
                           xFract="0.02875954"
                           y3="1.1476"
                           yFract="0.25941468"
                           z3="14.63482"
                           zFract="0.86907311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37641"
                           xFract="0.36453199"
                           y3="3.87719"
                           yFract="0.8764381"
                           z3="8.32815"
                           zFract="0.49455827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10533"
                           xFract="0.52396297"
                           y3="0.98928"
                           yFract="0.22362705"
                           z3="10.60253"
                           zFract="0.62961989"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08145"
                           xFract="0.42862762"
                           y3="1.9192"
                           yFract="0.43383509"
                           z3="4.01265"
                           zFract="0.23828692"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.49309"
                           xFract="0.74539368"
                           y3="2.27679"
                           yFract="0.51466857"
                           z3="6.47227"
                           zFract="0.38434882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19615"
                           xFract="0.91940329"
                           y3="4.33067"
                           yFract="0.97894775"
                           z3="16.75402"
                           zFract="0.99491953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99131"
                           xFract="0.61329972"
                           y3="3.70923"
                           yFract="0.83847107"
                           z3="1.96762"
                           zFract="0.11684501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91925"
                           xFract="0.35945648"
                           y3="1.58814"
                           yFract="0.358999"
                           z3="12.67329"
                           zFract="0.75258975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.82543"
                           xFract="0.03927391"
                           y3="3.50921"
                           yFract="0.79325596"
                           z3="14.73248"
                           zFract="0.87487254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.93807"
                           xFract="0.37818442"
                           y3="1.72124"
                           yFract="0.38908624"
                           z3="8.46413"
                           zFract="0.50263329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81372"
                           xFract="0.5394961"
                           y3="3.36384"
                           yFract="0.76039568"
                           z3="10.41528"
                           zFract="0.61850025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s14;s3s11s12s17s20;s5s6s8s13s21s22s24;s14s21;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.443">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4184"
                           xFract="0.94741289"
                           y3="4.19354"
                           yFract="0.94794958"
                           z3="4.31766"
                           zFract="0.25639961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30345"
                           xFract="0.28239285"
                           y3="0.24086"
                           yFract="0.05444665"
                           z3="6.27958"
                           zFract="0.37290613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06795"
                           xFract="0.4508232"
                           y3="2.13896"
                           yFract="0.4835118"
                           z3="0.00456"
                           zFract="0.00027079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32949"
                           xFract="0.0907058"
                           y3="1.37322"
                           yFract="0.31041609"
                           z3="1.99402"
                           zFract="0.11841274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06088"
                           xFract="0.85573467"
                           y3="4.00165"
                           yFract="0.9045728"
                           z3="12.67441"
                           zFract="0.75265626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08603"
                           xFract="0.53927239"
                           y3="1.15816"
                           yFract="0.26180234"
                           z3="14.74751"
                           zFract="0.87576508"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.20748"
                           xFract="0.87415868"
                           y3="3.91074"
                           yFract="0.88402264"
                           z3="8.48882"
                           zFract="0.50409948"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.27661"
                           xFract="0.06223371"
                           y3="1.02972"
                           yFract="0.23276798"
                           z3="10.51597"
                           zFract="0.62447961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6302"
                           xFract="0.92973853"
                           y3="1.93827"
                           yFract="0.43814643"
                           z3="4.09918"
                           zFract="0.24342541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03344"
                           xFract="0.24737809"
                           y3="2.24662"
                           yFract="0.50784809"
                           z3="6.30505"
                           zFract="0.37441864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47623"
                           xFract="0.37651345"
                           y3="4.15609"
                           yFract="0.93948338"
                           z3="0.00293"
                           zFract="0.00017399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56698"
                           xFract="0.0931527"
                           y3="3.53826"
                           yFract="0.79982277"
                           z3="2.1277"
                           zFract="0.12635119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36058"
                           xFract="0.85057071"
                           y3="1.70482"
                           yFract="0.38537503"
                           z3="12.75815"
                           zFract="0.75762907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67283"
                           xFract="0.5104387"
                           y3="3.35078"
                           yFract="0.75744344"
                           z3="14.7755"
                           zFract="0.87742724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54137"
                           xFract="0.87221127"
                           y3="1.58315"
                           yFract="0.35787159"
                           z3="8.56644"
                           zFract="0.50870886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70943"
                           xFract="0.02855658"
                           y3="3.21347"
                           yFract="0.72640401"
                           z3="10.60079"
                           zFract="0.62951656"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14727"
                           xFract="0.42842748"
                           y3="4.04563"
                           yFract="0.91451399"
                           z3="4.22643"
                           zFract="0.25098202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74819"
                           xFract="0.7510497"
                           y3="0.15294"
                           yFract="0.03457289"
                           z3="6.40813"
                           zFract="0.38053994"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.54597"
                           xFract="0.91618452"
                           y3="1.96424"
                           yFract="0.44401692"
                           z3="16.8057"
                           zFract="0.99798849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2134"
                           xFract="0.58812081"
                           y3="1.36974"
                           yFract="0.30963"
                           z3="2.02498"
                           zFract="0.12025127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37285"
                           xFract="0.36652192"
                           y3="3.88863"
                           yFract="0.87902411"
                           z3="12.64359"
                           zFract="0.75082605"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52727"
                           xFract="0.02658956"
                           y3="1.14851"
                           yFract="0.25962039"
                           z3="14.64884"
                           zFract="0.86990567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37586"
                           xFract="0.36453794"
                           y3="3.87629"
                           yFract="0.87623466"
                           z3="8.31617"
                           zFract="0.49384685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10034"
                           xFract="0.52417061"
                           y3="0.99976"
                           yFract="0.22599605"
                           z3="10.59654"
                           zFract="0.62926418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08948"
                           xFract="0.43014423"
                           y3="1.91871"
                           yFract="0.43372433"
                           z3="4.00775"
                           zFract="0.23799594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.48462"
                           xFract="0.74492797"
                           y3="2.28734"
                           yFract="0.51705339"
                           z3="6.48128"
                           zFract="0.38488387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.2037"
                           xFract="0.91964256"
                           y3="4.31971"
                           yFract="0.97647025"
                           z3="16.7672"
                           zFract="0.99570221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99599"
                           xFract="0.61510992"
                           y3="3.71714"
                           yFract="0.84025913"
                           z3="1.97573"
                           zFract="0.11732661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.92651"
                           xFract="0.36048441"
                           y3="1.58466"
                           yFract="0.35821235"
                           z3="12.67083"
                           zFract="0.75244367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.83635"
                           xFract="0.03547017"
                           y3="3.49447"
                           yFract="0.78992398"
                           z3="14.72135"
                           zFract="0.8742116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.94421"
                           xFract="0.37847091"
                           y3="1.71314"
                           yFract="0.38725523"
                           z3="8.45311"
                           zFract="0.50197888"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80732"
                           xFract="0.53884902"
                           y3="3.3692"
                           yFract="0.7616073"
                           z3="10.42727"
                           zFract="0.61921226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s12;s2s15;s6;s3s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;;s3s11s12s17s20;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.444">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42137"
                           xFract="0.94876853"
                           y3="4.20039"
                           yFract="0.94949803"
                           z3="4.31058"
                           zFract="0.25597918"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29709"
                           xFract="0.28232324"
                           y3="0.25126"
                           yFract="0.05679757"
                           z3="6.27406"
                           zFract="0.37257833"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06936"
                           xFract="0.45034082"
                           y3="2.13225"
                           yFract="0.48199501"
                           z3="16.83843"
                           zFract="0.99993213"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32842"
                           xFract="0.09198222"
                           y3="1.38266"
                           yFract="0.31255"
                           z3="1.9965"
                           zFract="0.11856001"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07032"
                           xFract="0.85691584"
                           y3="3.99575"
                           yFract="0.90323911"
                           z3="12.67503"
                           zFract="0.75269308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07956"
                           xFract="0.537001"
                           y3="1.14927"
                           yFract="0.25979276"
                           z3="14.74763"
                           zFract="0.87577221"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21684"
                           xFract="0.87619448"
                           y3="3.91254"
                           yFract="0.88442953"
                           z3="8.48339"
                           zFract="0.50377703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.28447"
                           xFract="0.05961222"
                           y3="1.02014"
                           yFract="0.23060242"
                           z3="10.52344"
                           zFract="0.62492321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.64093"
                           xFract="0.93183909"
                           y3="1.93827"
                           yFract="0.43814643"
                           z3="4.09174"
                           zFract="0.2429836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03124"
                           xFract="0.24748326"
                           y3="2.24374"
                           yFract="0.50719706"
                           z3="6.30181"
                           zFract="0.37422624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46769"
                           xFract="0.37698835"
                           y3="4.1455"
                           yFract="0.93708951"
                           z3="0.00111"
                           zFract="0.00006592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57228"
                           xFract="0.09306343"
                           y3="3.54665"
                           yFract="0.80171932"
                           z3="2.13496"
                           zFract="0.12678231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35323"
                           xFract="0.84950257"
                           y3="1.7081"
                           yFract="0.38611647"
                           z3="12.75923"
                           zFract="0.75769321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65941"
                           xFract="0.50749845"
                           y3="3.34801"
                           yFract="0.75681727"
                           z3="14.78021"
                           zFract="0.87770694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54426"
                           xFract="0.87233397"
                           y3="1.57923"
                           yFract="0.35698547"
                           z3="8.54932"
                           zFract="0.50769221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72717"
                           xFract="0.02672597"
                           y3="3.2280"
                           yFract="0.72968851"
                           z3="10.61394"
                           zFract="0.63029746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1366"
                           xFract="0.43078755"
                           y3="4.04803"
                           yFract="0.91505651"
                           z3="4.22805"
                           zFract="0.25107822"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74422"
                           xFract="0.74896143"
                           y3="0.14134"
                           yFract="0.03195071"
                           z3="6.41229"
                           zFract="0.38078697"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55682"
                           xFract="0.91850636"
                           y3="1.96599"
                           yFract="0.44441251"
                           z3="16.80055"
                           zFract="0.99768267"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21872"
                           xFract="0.58995684"
                           y3="1.37677"
                           yFract="0.31121913"
                           z3="2.02454"
                           zFract="0.12022514"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37391"
                           xFract="0.36635849"
                           y3="3.88902"
                           yFract="0.87911227"
                           z3="12.64766"
                           zFract="0.75106774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5383"
                           xFract="0.02458173"
                           y3="1.14985"
                           yFract="0.25992329"
                           z3="14.66367"
                           zFract="0.87078634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37531"
                           xFract="0.36451563"
                           y3="3.87514"
                           yFract="0.8759747"
                           z3="8.30511"
                           zFract="0.49319006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09621"
                           xFract="0.52458616"
                           y3="1.01059"
                           yFract="0.22844417"
                           z3="10.59033"
                           zFract="0.6288954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0975"
                           xFract="0.43168375"
                           y3="1.91844"
                           yFract="0.4336633"
                           z3="4.00405"
                           zFract="0.23777622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4766"
                           xFract="0.74468711"
                           y3="2.2991"
                           yFract="0.51971174"
                           z3="6.48934"
                           zFract="0.38536251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21128"
                           xFract="0.91986623"
                           y3="4.30856"
                           yFract="0.97394979"
                           z3="16.78037"
                           zFract="0.9964843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00053"
                           xFract="0.6167684"
                           y3="3.72395"
                           yFract="0.84179853"
                           z3="1.98462"
                           zFract="0.11785453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9329"
                           xFract="0.36149121"
                           y3="1.5825"
                           yFract="0.35772408"
                           z3="12.66809"
                           zFract="0.75228096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.84682"
                           xFract="0.03165506"
                           y3="3.47885"
                           yFract="0.78639308"
                           z3="14.71049"
                           zFract="0.87356669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.95071"
                           xFract="0.37881544"
                           y3="1.70493"
                           yFract="0.38539937"
                           z3="8.44237"
                           zFract="0.5013411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80151"
                           xFract="0.53821007"
                           y3="3.37361"
                           yFract="0.76260418"
                           z3="10.43984"
                           zFract="0.61995872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s9s10s15s18;s3;s11s12s17s20;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.445">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42395"
                           xFract="0.94998227"
                           y3="4.20666"
                           yFract="0.95091536"
                           z3="4.30314"
                           zFract="0.25553736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28978"
                           xFract="0.28193769"
                           y3="0.26051"
                           yFract="0.05888853"
                           z3="6.26847"
                           zFract="0.37224638"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07016"
                           xFract="0.44967122"
                           y3="2.12494"
                           yFract="0.48034259"
                           z3="16.83272"
                           zFract="0.99959305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32662"
                           xFract="0.0933959"
                           y3="1.39205"
                           yFract="0.31467261"
                           z3="1.99914"
                           zFract="0.11871679"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07965"
                           xFract="0.85800314"
                           y3="3.98921"
                           yFract="0.90176075"
                           z3="12.67504"
                           zFract="0.75269367"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07297"
                           xFract="0.5347502"
                           y3="1.14077"
                           yFract="0.25787133"
                           z3="14.74843"
                           zFract="0.87581972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22672"
                           xFract="0.878262"
                           y3="3.91372"
                           yFract="0.88469628"
                           z3="8.47797"
                           zFract="0.50345517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.29317"
                           xFract="0.05688619"
                           y3="1.01109"
                           yFract="0.22855667"
                           z3="10.53151"
                           zFract="0.62540244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65116"
                           xFract="0.93381124"
                           y3="1.9380"
                           yFract="0.4380854"
                           z3="4.08532"
                           zFract="0.24260235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02996"
                           xFract="0.24753718"
                           y3="2.2420"
                           yFract="0.50680374"
                           z3="6.2980"
                           zFract="0.37399998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45867"
                           xFract="0.37766458"
                           y3="4.13586"
                           yFract="0.93491039"
                           z3="16.83883"
                           zFract="0.99995588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57771"
                           xFract="0.09296114"
                           y3="3.55515"
                           yFract="0.80364074"
                           z3="2.14205"
                           zFract="0.12720334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34637"
                           xFract="0.84861285"
                           y3="1.71211"
                           yFract="0.38702293"
                           z3="12.75878"
                           zFract="0.75766648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64698"
                           xFract="0.50474636"
                           y3="3.34519"
                           yFract="0.75617981"
                           z3="14.78455"
                           zFract="0.87796467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5467"
                           xFract="0.87246126"
                           y3="1.57613"
                           yFract="0.35628472"
                           z3="8.53239"
                           zFract="0.50668684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74448"
                           xFract="0.02489476"
                           y3="3.24178"
                           yFract="0.73280347"
                           z3="10.62667"
                           zFract="0.63105342"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12592"
                           xFract="0.43320157"
                           y3="4.05089"
                           yFract="0.91570301"
                           z3="4.22936"
                           zFract="0.25115601"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74041"
                           xFract="0.7469056"
                           y3="0.12975"
                           yFract="0.02933079"
                           z3="6.41582"
                           zFract="0.3809966"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56693"
                           xFract="0.9207229"
                           y3="1.96809"
                           yFract="0.44488722"
                           z3="16.79519"
                           zFract="0.99736437"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22428"
                           xFract="0.59180143"
                           y3="1.38346"
                           yFract="0.3127314"
                           z3="2.02386"
                           zFract="0.12018476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3754"
                           xFract="0.36606341"
                           y3="3.88899"
                           yFract="0.87910549"
                           z3="12.65148"
                           zFract="0.75129459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54869"
                           xFract="0.02273197"
                           y3="1.15148"
                           yFract="0.26029175"
                           z3="14.67908"
                           zFract="0.87170144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37473"
                           xFract="0.36446416"
                           y3="3.87368"
                           yFract="0.87564467"
                           z3="8.29505"
                           zFract="0.49259266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09295"
                           xFract="0.52520255"
                           y3="1.02169"
                           yFract="0.23095332"
                           z3="10.5839"
                           zFract="0.62851356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1055"
                           xFract="0.43324535"
                           y3="1.9184"
                           yFract="0.43365426"
                           z3="4.00156"
                           zFract="0.23762835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46915"
                           xFract="0.74468217"
                           y3="2.31196"
                           yFract="0.52261874"
                           z3="6.49634"
                           zFract="0.38577819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21889"
                           xFract="0.92008221"
                           y3="4.29729"
                           yFract="0.97140221"
                           z3="16.79341"
                           zFract="0.99725867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00488"
                           xFract="0.61826422"
                           y3="3.72965"
                           yFract="0.84308701"
                           z3="1.99421"
                           zFract="0.11842402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93828"
                           xFract="0.36244948"
                           y3="1.58166"
                           yFract="0.3575342"
                           z3="12.66513"
                           zFract="0.75210518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.85688"
                           xFract="0.02783883"
                           y3="3.46251"
                           yFract="0.78269943"
                           z3="14.70005"
                           zFract="0.87294672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.95748"
                           xFract="0.3792117"
                           y3="1.69671"
                           yFract="0.38354124"
                           z3="8.43207"
                           zFract="0.50072945"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79619"
                           xFract="0.53755515"
                           y3="3.37703"
                           yFract="0.76337727"
                           z3="10.4528"
                           zFract="0.62072833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;s8;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;s3s11;s12s17s20;s5s6s8s13s21s22s24;s11s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.446">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42614"
                           xFract="0.95105298"
                           y3="4.21234"
                           yFract="0.95219932"
                           z3="4.29541"
                           zFract="0.25507832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28164"
                           xFract="0.28125401"
                           y3="0.26856"
                           yFract="0.06070823"
                           z3="6.26283"
                           zFract="0.37191145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07041"
                           xFract="0.44882614"
                           y3="2.11703"
                           yFract="0.47855453"
                           z3="16.82709"
                           zFract="0.99925872"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32408"
                           xFract="0.0949488"
                           y3="1.40139"
                           yFract="0.31678392"
                           z3="2.00188"
                           zFract="0.1188795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08868"
                           xFract="0.85897746"
                           y3="3.98219"
                           yFract="0.90017388"
                           z3="12.67451"
                           zFract="0.7526622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06623"
                           xFract="0.53251185"
                           y3="1.13264"
                           yFract="0.25603355"
                           z3="14.74988"
                           zFract="0.87590582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23705"
                           xFract="0.88034303"
                           y3="3.91424"
                           yFract="0.88481382"
                           z3="8.47269"
                           zFract="0.50314162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.30273"
                           xFract="0.05407318"
                           y3="1.00276"
                           yFract="0.22667367"
                           z3="10.54001"
                           zFract="0.6259072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66083"
                           xFract="0.93565117"
                           y3="1.93753"
                           yFract="0.43797916"
                           z3="4.07997"
                           zFract="0.24228465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0297"
                           xFract="0.24752365"
                           y3="2.24143"
                           yFract="0.50667489"
                           z3="6.29361"
                           zFract="0.37373929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44922"
                           xFract="0.37854028"
                           y3="4.12724"
                           yFract="0.93296185"
                           z3="16.83704"
                           zFract="0.99984959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58316"
                           xFract="0.09286623"
                           y3="3.56375"
                           yFract="0.80558477"
                           z3="2.14893"
                           zFract="0.12761191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34015"
                           xFract="0.84791624"
                           y3="1.71672"
                           yFract="0.38806502"
                           z3="12.75689"
                           zFract="0.75755425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6356"
                           xFract="0.50219531"
                           y3="3.34233"
                           yFract="0.75553331"
                           z3="14.78844"
                           zFract="0.87819567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54879"
                           xFract="0.87261158"
                           y3="1.57384"
                           yFract="0.35576707"
                           z3="8.51583"
                           zFract="0.50570344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76119"
                           xFract="0.02308495"
                           y3="3.25471"
                           yFract="0.73572629"
                           z3="10.63887"
                           zFract="0.6317779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.11531"
                           xFract="0.43564823"
                           y3="4.05416"
                           yFract="0.9164422"
                           z3="4.23039"
                           zFract="0.25121718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73676"
                           xFract="0.74489692"
                           y3="0.1183"
                           yFract="0.02674252"
                           z3="6.41864"
                           zFract="0.38116406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.57621"
                           xFract="0.92280408"
                           y3="1.97043"
                           yFract="0.44541618"
                           z3="16.78972"
                           zFract="0.99703954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23007"
                           xFract="0.59365262"
                           y3="1.38981"
                           yFract="0.31416682"
                           z3="2.02287"
                           zFract="0.12012597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37725"
                           xFract="0.36565264"
                           y3="3.88856"
                           yFract="0.87900829"
                           z3="12.65501"
                           zFract="0.75150421"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.55835"
                           xFract="0.02104319"
                           y3="1.15327"
                           yFract="0.26069638"
                           z3="14.69486"
                           zFract="0.87263852"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37407"
                           xFract="0.36438653"
                           y3="3.87185"
                           yFract="0.87523099"
                           z3="8.28608"
                           zFract="0.49205999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09056"
                           xFract="0.52601072"
                           y3="1.03298"
                           yFract="0.23350543"
                           z3="10.57724"
                           zFract="0.62811807"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11349"
                           xFract="0.4348355"
                           y3="1.91863"
                           yFract="0.43370625"
                           z3="4.00032"
                           zFract="0.23755472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46234"
                           xFract="0.74491215"
                           y3="2.32579"
                           yFract="0.525745"
                           z3="6.50216"
                           zFract="0.38612381"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22652"
                           xFract="0.92029419"
                           y3="4.28595"
                           yFract="0.96883881"
                           z3="16.80622"
                           zFract="0.99801937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00898"
                           xFract="0.61958451"
                           y3="3.73423"
                           yFract="0.84412232"
                           z3="2.00442"
                           zFract="0.11903033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94253"
                           xFract="0.36333347"
                           y3="1.58212"
                           yFract="0.35763818"
                           z3="12.66202"
                           zFract="0.7519205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.86654"
                           xFract="0.02403649"
                           y3="3.4456"
                           yFract="0.77887692"
                           z3="14.69018"
                           zFract="0.8723606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.96444"
                           xFract="0.37965646"
                           y3="1.68859"
                           yFract="0.38170571"
                           z3="8.42235"
                           zFract="0.50015223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79129"
                           xFract="0.53686942"
                           y3="3.37945"
                           yFract="0.76392431"
                           z3="10.46596"
                           zFract="0.62150982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;s8;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;s3s11s19;s4s12s17s20;s5s6s8s13s21s22s24;s11s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.447">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42797"
                           xFract="0.95198313"
                           y3="4.2174"
                           yFract="0.95334314"
                           z3="4.28748"
                           zFract="0.25460741"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2728"
                           xFract="0.28029315"
                           y3="0.27537"
                           yFract="0.06224763"
                           z3="6.25711"
                           zFract="0.37157178"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07018"
                           xFract="0.4478204"
                           y3="2.10853"
                           yFract="0.47663311"
                           z3="16.82159"
                           zFract="0.9989321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3208"
                           xFract="0.09664091"
                           y3="1.41068"
                           yFract="0.31888392"
                           z3="2.00463"
                           zFract="0.11904281"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09726"
                           xFract="0.85982639"
                           y3="3.97484"
                           yFract="0.89851241"
                           z3="12.67353"
                           zFract="0.752604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05929"
                           xFract="0.5302739"
                           y3="1.12486"
                           yFract="0.25427488"
                           z3="14.75195"
                           zFract="0.87602875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24769"
                           xFract="0.8824124"
                           y3="3.91412"
                           yFract="0.8847867"
                           z3="8.46769"
                           zFract="0.5028447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.31312"
                           xFract="0.05119828"
                           y3="0.99532"
                           yFract="0.22499186"
                           z3="10.5488"
                           zFract="0.62642919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6699"
                           xFract="0.93735668"
                           y3="1.93691"
                           yFract="0.43783901"
                           z3="4.07574"
                           zFract="0.24203345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03054"
                           xFract="0.24742476"
                           y3="2.24201"
                           yFract="0.506806"
                           z3="6.28866"
                           zFract="0.37344534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43935"
                           xFract="0.37962027"
                           y3="4.1197"
                           yFract="0.93125743"
                           z3="16.8354"
                           zFract="0.9997522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58852"
                           xFract="0.09280251"
                           y3="3.57247"
                           yFract="0.80755593"
                           z3="2.15553"
                           zFract="0.12800384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33469"
                           xFract="0.84741927"
                           y3="1.72178"
                           yFract="0.38920883"
                           z3="12.75365"
                           zFract="0.75736184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62535"
                           xFract="0.49985756"
                           y3="3.3394"
                           yFract="0.75487098"
                           z3="14.79184"
                           zFract="0.87839757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55061"
                           xFract="0.8727972"
                           y3="1.57233"
                           yFract="0.35542573"
                           z3="8.4998"
                           zFract="0.50475152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.77715"
                           xFract="0.02131232"
                           y3="3.26667"
                           yFract="0.73842984"
                           z3="10.65042"
                           zFract="0.63246378"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10484"
                           xFract="0.43811382"
                           y3="4.05784"
                           yFract="0.91727406"
                           z3="4.23116"
                           zFract="0.2512629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73324"
                           xFract="0.74294647"
                           y3="0.10714"
                           yFract="0.0242198"
                           z3="6.42069"
                           zFract="0.3812858"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.5846"
                           xFract="0.92473137"
                           y3="1.97295"
                           yFract="0.44598583"
                           z3="16.78424"
                           zFract="0.99671411"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23609"
                           xFract="0.59550588"
                           y3="1.39578"
                           yFract="0.31551634"
                           z3="2.02151"
                           zFract="0.12004521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37937"
                           xFract="0.3651472"
                           y3="3.88776"
                           yFract="0.87882745"
                           z3="12.65824"
                           zFract="0.75169602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.56723"
                           xFract="0.01950825"
                           y3="1.15507"
                           yFract="0.26110326"
                           z3="14.71079"
                           zFract="0.87358451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37327"
                           xFract="0.36428996"
                           y3="3.86961"
                           yFract="0.87472464"
                           z3="8.27823"
                           zFract="0.49159382"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0890"
                           xFract="0.52699834"
                           y3="1.04442"
                           yFract="0.23609144"
                           z3="10.57036"
                           zFract="0.62770951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12147"
                           xFract="0.43645309"
                           y3="1.91912"
                           yFract="0.43381702"
                           z3="4.00032"
                           zFract="0.23755472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45627"
                           xFract="0.74537967"
                           y3="2.34044"
                           yFract="0.52905663"
                           z3="6.50673"
                           zFract="0.38639519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23418"
                           xFract="0.92051091"
                           y3="4.2746"
                           yFract="0.96627314"
                           z3="16.81874"
                           zFract="0.99876286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01279"
                           xFract="0.6207237"
                           y3="3.73771"
                           yFract="0.84490898"
                           z3="2.01519"
                           zFract="0.1196699"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94556"
                           xFract="0.36412217"
                           y3="1.58385"
                           yFract="0.35802925"
                           z3="12.65882"
                           zFract="0.75173047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.87583"
                           xFract="0.02025685"
                           y3="3.42825"
                           yFract="0.77495495"
                           z3="14.68101"
                           zFract="0.87181605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.97149"
                           xFract="0.38013693"
                           y3="1.68063"
                           yFract="0.37990636"
                           z3="8.41332"
                           zFract="0.499616"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78672"
                           xFract="0.53613527"
                           y3="3.38087"
                           yFract="0.7642453"
                           z3="10.47915"
                           zFract="0.6222931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;s3s11s19;s4s12s17s20;s5s6s8s13s21s22s24;s11s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.448">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42946"
                           xFract="0.95277665"
                           y3="4.22184"
                           yFract="0.9543468"
                           z3="4.27941"
                           zFract="0.25412818"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2634"
                           xFract="0.27908138"
                           y3="0.28093"
                           yFract="0.06350446"
                           z3="6.25132"
                           zFract="0.37122794"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06953"
                           xFract="0.44666688"
                           y3="2.09945"
                           yFract="0.47458057"
                           z3="16.81631"
                           zFract="0.99861856"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.3168"
                           xFract="0.09846606"
                           y3="1.4199"
                           yFract="0.3209681"
                           z3="2.00734"
                           zFract="0.11920374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10522"
                           xFract="0.86053473"
                           y3="3.96732"
                           yFract="0.89681252"
                           z3="12.6722"
                           zFract="0.75252502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05213"
                           xFract="0.52803019"
                           y3="1.11741"
                           yFract="0.25259081"
                           z3="14.75455"
                           zFract="0.87618315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25856"
                           xFract="0.88445447"
                           y3="3.91336"
                           yFract="0.8846149"
                           z3="8.46308"
                           zFract="0.50257094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.32433"
                           xFract="0.04828039"
                           y3="0.98892"
                           yFract="0.22354514"
                           z3="10.55774"
                           zFract="0.62696008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67834"
                           xFract="0.93892755"
                           y3="1.93619"
                           yFract="0.43767625"
                           z3="4.07266"
                           zFract="0.24185055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03254"
                           xFract="0.24722651"
                           y3="2.24372"
                           yFract="0.50719254"
                           z3="6.28316"
                           zFract="0.37311873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42911"
                           xFract="0.38090154"
                           y3="4.1133"
                           yFract="0.92981072"
                           z3="16.8340"
                           zFract="0.99966906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59368"
                           xFract="0.09278812"
                           y3="3.58128"
                           yFract="0.80954742"
                           z3="2.16179"
                           zFract="0.12837558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33011"
                           xFract="0.84712848"
                           y3="1.72714"
                           yFract="0.39042046"
                           z3="12.74917"
                           zFract="0.7570958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61626"
                           xFract="0.49774011"
                           y3="3.33641"
                           yFract="0.75419509"
                           z3="14.79471"
                           zFract="0.87856801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55224"
                           xFract="0.87302927"
                           y3="1.57156"
                           yFract="0.35525167"
                           z3="8.48441"
                           zFract="0.5038376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7922"
                           xFract="0.01960143"
                           y3="3.2776"
                           yFract="0.74090056"
                           z3="10.66124"
                           zFract="0.63310632"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09459"
                           xFract="0.44058042"
                           y3="4.06191"
                           yFract="0.91819409"
                           z3="4.23171"
                           zFract="0.25129557"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72983"
                           xFract="0.74106389"
                           y3="0.09639"
                           yFract="0.02178977"
                           z3="6.42191"
                           zFract="0.38135825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.59206"
                           xFract="0.92648564"
                           y3="1.97555"
                           yFract="0.44657356"
                           z3="16.77889"
                           zFract="0.99639641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2423"
                           xFract="0.59735452"
                           y3="1.40138"
                           yFract="0.31678222"
                           z3="2.01975"
                           zFract="0.11994069"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38172"
                           xFract="0.36456057"
                           y3="3.88664"
                           yFract="0.87857427"
                           z3="12.66117"
                           zFract="0.75187002"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57531"
                           xFract="0.01811409"
                           y3="1.15673"
                           yFract="0.26147851"
                           z3="14.72665"
                           zFract="0.87452634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3723"
                           xFract="0.36417808"
                           y3="3.86694"
                           yFract="0.87412109"
                           z3="8.27155"
                           zFract="0.49119714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08823"
                           xFract="0.52814626"
                           y3="1.05591"
                           yFract="0.23868875"
                           z3="10.56324"
                           zFract="0.62728669"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12945"
                           xFract="0.43810119"
                           y3="1.91988"
                           yFract="0.43398882"
                           z3="4.00156"
                           zFract="0.23762835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45096"
                           xFract="0.74607171"
                           y3="2.35576"
                           yFract="0.53251971"
                           z3="6.50993"
                           zFract="0.38658522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.24185"
                           xFract="0.92073524"
                           y3="4.2633"
                           yFract="0.96371878"
                           z3="16.83088"
                           zFract="0.99948378"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01628"
                           xFract="0.62167705"
                           y3="3.7401"
                           yFract="0.84544924"
                           z3="2.02642"
                           zFract="0.12033678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94731"
                           xFract="0.36479706"
                           y3="1.58679"
                           yFract="0.35869384"
                           z3="12.65558"
                           zFract="0.75153806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.88476"
                           xFract="0.01651717"
                           y3="3.41063"
                           yFract="0.77097195"
                           z3="14.67268"
                           zFract="0.87132139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.97856"
                           xFract="0.38064956"
                           y3="1.67292"
                           yFract="0.37816352"
                           z3="8.40505"
                           zFract="0.49912489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7824"
                           xFract="0.53533704"
                           y3="3.38129"
                           yFract="0.76434024"
                           z3="10.49225"
                           zFract="0.62307103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;s3s11s19;s4s12s17s20s25;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.449">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43064"
                           xFract="0.95343828"
                           y3="4.22565"
                           yFract="0.95520805"
                           z3="4.27127"
                           zFract="0.25364479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25356"
                           xFract="0.27764333"
                           y3="0.28525"
                           yFract="0.06448099"
                           z3="6.24548"
                           zFract="0.37088114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06851"
                           xFract="0.44537538"
                           y3="2.08979"
                           yFract="0.47239693"
                           z3="16.81129"
                           zFract="0.99832045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31209"
                           xFract="0.10042343"
                           y3="1.42906"
                           yFract="0.32303872"
                           z3="2.00993"
                           zFract="0.11935754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11243"
                           xFract="0.86109511"
                           y3="3.95979"
                           yFract="0.89511037"
                           z3="12.67061"
                           zFract="0.7524306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04474"
                           xFract="0.52577423"
                           y3="1.11025"
                           yFract="0.25097229"
                           z3="14.75761"
                           zFract="0.87636486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26955"
                           xFract="0.88645108"
                           y3="3.91199"
                           yFract="0.88430522"
                           z3="8.45897"
                           zFract="0.50232687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.33632"
                           xFract="0.04533979"
                           y3="0.98367"
                           yFract="0.22235837"
                           z3="10.56672"
                           zFract="0.62749335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68614"
                           xFract="0.94037088"
                           y3="1.93545"
                           yFract="0.43750898"
                           z3="4.07075"
                           zFract="0.24173713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03574"
                           xFract="0.24692105"
                           y3="2.24656"
                           yFract="0.50783452"
                           z3="6.27713"
                           zFract="0.37276064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41853"
                           xFract="0.38237935"
                           y3="4.10805"
                           yFract="0.92862396"
                           z3="16.83292"
                           zFract="0.99960492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59854"
                           xFract="0.09284263"
                           y3="3.59018"
                           yFract="0.81155927"
                           z3="2.16768"
                           zFract="0.12872535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32648"
                           xFract="0.84703949"
                           y3="1.73264"
                           yFract="0.39166373"
                           z3="12.74358"
                           zFract="0.75676385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60838"
                           xFract="0.49584937"
                           y3="3.33333"
                           yFract="0.75349885"
                           z3="14.79699"
                           zFract="0.8787034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55375"
                           xFract="0.8733147"
                           y3="1.57147"
                           yFract="0.35523133"
                           z3="8.46974"
                           zFract="0.50296644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80621"
                           xFract="0.01797093"
                           y3="3.28744"
                           yFract="0.74312489"
                           z3="10.67123"
                           zFract="0.63369956"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08464"
                           xFract="0.44302785"
                           y3="4.06633"
                           yFract="0.91919323"
                           z3="4.23207"
                           zFract="0.25131694"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72648"
                           xFract="0.7392507"
                           y3="0.08615"
                           yFract="0.01947502"
                           z3="6.42227"
                           zFract="0.38137962"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.59853"
                           xFract="0.92805175"
                           y3="1.9782"
                           yFract="0.44717259"
                           z3="16.77377"
                           zFract="0.99609236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2487"
                           xFract="0.59919741"
                           y3="1.4066"
                           yFract="0.3179622"
                           z3="2.01758"
                           zFract="0.11981183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38423"
                           xFract="0.36391209"
                           y3="3.88525"
                           yFract="0.87826006"
                           z3="12.6638"
                           zFract="0.7520262"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58254"
                           xFract="0.01685468"
                           y3="1.15811"
                           yFract="0.26179045"
                           z3="14.74225"
                           zFract="0.87545273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3711"
                           xFract="0.36405922"
                           y3="3.86381"
                           yFract="0.87341355"
                           z3="8.26605"
                           zFract="0.49087053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08818"
                           xFract="0.529434"
                           y3="1.06739"
                           yFract="0.2412838"
                           z3="10.5559"
                           zFract="0.62685081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13744"
                           xFract="0.4397829"
                           y3="1.92092"
                           yFract="0.43422391"
                           z3="4.00403"
                           zFract="0.23777503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44646"
                           xFract="0.74698221"
                           y3="2.37161"
                           yFract="0.5361026"
                           z3="6.51171"
                           zFract="0.38669092"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.24951"
                           xFract="0.92096666"
                           y3="4.25208"
                           yFract="0.9611825"
                           z3="0.00302"
                           zFract="0.00017934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01943"
                           xFract="0.62244516"
                           y3="3.74144"
                           yFract="0.84575214"
                           z3="2.03804"
                           zFract="0.12102682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94772"
                           xFract="0.36534072"
                           y3="1.59089"
                           yFract="0.35962064"
                           z3="12.65236"
                           zFract="0.75134685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89336"
                           xFract="0.01282174"
                           y3="3.39283"
                           yFract="0.76694826"
                           z3="14.66528"
                           zFract="0.87088194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.98555"
                           xFract="0.38117818"
                           y3="1.66549"
                           yFract="0.37648397"
                           z3="8.39757"
                           zFract="0.4986807"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77824"
                           xFract="0.53445823"
                           y3="3.38072"
                           yFract="0.76421139"
                           z3="10.50514"
                           zFract="0.62383649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s12;s2s15;s3s6;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;;s1s4s12s17s20s25s27;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.450">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43153"
                           xFract="0.95397419"
                           y3="4.22885"
                           yFract="0.95593141"
                           z3="4.26314"
                           zFract="0.253162"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24338"
                           xFract="0.27600421"
                           y3="0.28838"
                           yFract="0.06518853"
                           z3="6.23959"
                           zFract="0.37053137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06719"
                           xFract="0.44396411"
                           y3="2.07959"
                           yFract="0.47009122"
                           z3="16.80658"
                           zFract="0.99804075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30669"
                           xFract="0.10250795"
                           y3="1.43815"
                           yFract="0.32509351"
                           z3="2.01236"
                           zFract="0.11950184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11876"
                           xFract="0.86149792"
                           y3="3.95239"
                           yFract="0.8934376"
                           z3="12.66887"
                           zFract="0.75232728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03709"
                           xFract="0.52349676"
                           y3="1.10335"
                           yFract="0.24941254"
                           z3="14.76105"
                           zFract="0.87656914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28057"
                           xFract="0.88839253"
                           y3="3.91008"
                           yFract="0.88387347"
                           z3="8.45544"
                           zFract="0.50211725"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.34907"
                           xFract="0.04239508"
                           y3="0.9797"
                           yFract="0.22146095"
                           z3="10.57563"
                           zFract="0.62802246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69328"
                           xFract="0.94168839"
                           y3="1.93474"
                           yFract="0.43734848"
                           z3="4.0700"
                           zFract="0.24169259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04016"
                           xFract="0.2464977"
                           y3="2.25047"
                           yFract="0.50871838"
                           z3="6.2706"
                           zFract="0.37237286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40762"
                           xFract="0.38405513"
                           y3="4.10398"
                           yFract="0.92770394"
                           z3="16.83224"
                           zFract="0.99956454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60299"
                           xFract="0.09298644"
                           y3="3.59916"
                           yFract="0.81358919"
                           z3="2.17315"
                           zFract="0.12905019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32387"
                           xFract="0.84714906"
                           y3="1.73813"
                           yFract="0.39290474"
                           z3="12.73698"
                           zFract="0.75637191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60171"
                           xFract="0.4941842"
                           y3="3.33015"
                           yFract="0.75278001"
                           z3="14.79864"
                           zFract="0.87880139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55523"
                           xFract="0.87366547"
                           y3="1.57201"
                           yFract="0.3553534"
                           z3="8.45586"
                           zFract="0.50214219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.81906"
                           xFract="0.01643867"
                           y3="3.29614"
                           yFract="0.74509152"
                           z3="10.6803"
                           zFract="0.63423818"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07506"
                           xFract="0.44544241"
                           y3="4.0711"
                           yFract="0.92027149"
                           z3="4.23228"
                           zFract="0.25132941"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72318"
                           xFract="0.73751964"
                           y3="0.07655"
                           yFract="0.01730494"
                           z3="6.42175"
                           zFract="0.38134875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6040"
                           xFract="0.92941984"
                           y3="1.98083"
                           yFract="0.4477671"
                           z3="16.76903"
                           zFract="0.99581088"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25528"
                           xFract="0.60103371"
                           y3="1.41145"
                           yFract="0.31905855"
                           z3="2.01498"
                           zFract="0.11965743"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38687"
                           xFract="0.36321443"
                           y3="3.88365"
                           yFract="0.87789838"
                           z3="12.66612"
                           zFract="0.75216397"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58892"
                           xFract="0.01571647"
                           y3="1.15909"
                           yFract="0.26201198"
                           z3="14.75738"
                           zFract="0.8763512"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36962"
                           xFract="0.36394433"
                           y3="3.86023"
                           yFract="0.8726043"
                           z3="8.26173"
                           zFract="0.49061399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0888"
                           xFract="0.53084386"
                           y3="1.07879"
                           yFract="0.24386077"
                           z3="10.54834"
                           zFract="0.62640187"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14547"
                           xFract="0.44150069"
                           y3="1.92221"
                           yFract="0.43451552"
                           z3="4.0077"
                           zFract="0.23799297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44277"
                           xFract="0.74809198"
                           y3="2.38782"
                           yFract="0.53976687"
                           z3="6.5120"
                           zFract="0.38670814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.25716"
                           xFract="0.92120742"
                           y3="4.24096"
                           yFract="0.95866883"
                           z3="0.01427"
                           zFract="0.00084741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02222"
                           xFract="0.62302864"
                           y3="3.74177"
                           yFract="0.84582674"
                           z3="2.04997"
                           zFract="0.12173527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9468"
                           xFract="0.36574948"
                           y3="1.5961"
                           yFract="0.36079836"
                           z3="12.64919"
                           zFract="0.7511586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90165"
                           xFract="0.00918249"
                           y3="3.37499"
                           yFract="0.76291553"
                           z3="14.65891"
                           zFract="0.87050367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.99241"
                           xFract="0.38172091"
                           y3="1.65841"
                           yFract="0.37488354"
                           z3="8.39092"
                           zFract="0.4982858"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77416"
                           xFract="0.53348659"
                           y3="3.37919"
                           yFract="0.76386553"
                           z3="10.51773"
                           zFract="0.62458413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;;s1s4s12s17s20s25s27;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.451">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43217"
                           xFract="0.95439109"
                           y3="4.23143"
                           yFract="0.95651462"
                           z3="4.25507"
                           zFract="0.25268277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23299"
                           xFract="0.274194"
                           y3="0.29036"
                           yFract="0.0656361"
                           z3="6.23368"
                           zFract="0.37018041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06559"
                           xFract="0.44243813"
                           y3="2.06886"
                           yFract="0.46766571"
                           z3="16.80223"
                           zFract="0.99778243"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30061"
                           xFract="0.10471656"
                           y3="1.44716"
                           yFract="0.32713022"
                           z3="2.01458"
                           zFract="0.11963368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1241"
                           xFract="0.86173743"
                           y3="3.94526"
                           yFract="0.89182586"
                           z3="12.66709"
                           zFract="0.75222157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02918"
                           xFract="0.52119212"
                           y3="1.09666"
                           yFract="0.24790027"
                           z3="14.76474"
                           zFract="0.87678827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.29152"
                           xFract="0.89026263"
                           y3="3.90766"
                           yFract="0.88332643"
                           z3="8.45257"
                           zFract="0.50194682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36255"
                           xFract="0.03945892"
                           y3="0.97707"
                           yFract="0.22086644"
                           z3="10.58437"
                           zFract="0.62854148"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69975"
                           xFract="0.94288379"
                           y3="1.93411"
                           yFract="0.43720607"
                           z3="4.07042"
                           zFract="0.24171753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04581"
                           xFract="0.24594997"
                           y3="2.25541"
                           yFract="0.50983506"
                           z3="6.26362"
                           zFract="0.37195836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39639"
                           xFract="0.38592693"
                           y3="4.10109"
                           yFract="0.92705066"
                           z3="16.83205"
                           zFract="0.99955326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60695"
                           xFract="0.09323296"
                           y3="3.6082"
                           yFract="0.81563268"
                           z3="2.17817"
                           zFract="0.12934829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32231"
                           xFract="0.84744496"
                           y3="1.74345"
                           yFract="0.39410733"
                           z3="12.72949"
                           zFract="0.75592713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59628"
                           xFract="0.49275047"
                           y3="3.32687"
                           yFract="0.75203857"
                           z3="14.79964"
                           zFract="0.87886077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55673"
                           xFract="0.87408457"
                           y3="1.57312"
                           yFract="0.35560431"
                           z3="8.44282"
                           zFract="0.50136782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.83062"
                           xFract="0.0150301"
                           y3="3.3037"
                           yFract="0.74680046"
                           z3="10.68836"
                           zFract="0.63471681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06593"
                           xFract="0.44780617"
                           y3="4.0762"
                           yFract="0.92142435"
                           z3="4.23237"
                           zFract="0.25133476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71988"
                           xFract="0.73587108"
                           y3="0.06768"
                           yFract="0.01529987"
                           z3="6.42035"
                           zFract="0.38126561"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.60843"
                           xFract="0.93057868"
                           y3="1.98341"
                           yFract="0.44835031"
                           z3="16.76479"
                           zFract="0.9955591"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.26204"
                           xFract="0.60286343"
                           y3="1.41593"
                           yFract="0.32007125"
                           z3="2.01196"
                           zFract="0.11947809"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38961"
                           xFract="0.36248476"
                           y3="3.88194"
                           yFract="0.87751183"
                           z3="12.66816"
                           zFract="0.75228511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59443"
                           xFract="0.01468528"
                           y3="1.15951"
                           yFract="0.26210692"
                           z3="14.77187"
                           zFract="0.87721168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36781"
                           xFract="0.36383978"
                           y3="3.85617"
                           yFract="0.87168653"
                           z3="8.25858"
                           zFract="0.49042693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0900"
                           xFract="0.53235257"
                           y3="1.09006"
                           yFract="0.24640835"
                           z3="10.54057"
                           zFract="0.62594046"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15355"
                           xFract="0.44325766"
                           y3="1.92376"
                           yFract="0.4348659"
                           z3="4.01254"
                           zFract="0.23828039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43988"
                           xFract="0.74938435"
                           y3="2.40426"
                           yFract="0.54348313"
                           z3="6.51074"
                           zFract="0.38663332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.26476"
                           xFract="0.92145422"
                           y3="4.22998"
                           yFract="0.95618681"
                           z3="0.02503"
                           zFract="0.00148638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02464"
                           xFract="0.62343232"
                           y3="3.74115"
                           yFract="0.84568659"
                           z3="2.06215"
                           zFract="0.12245857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94453"
                           xFract="0.36600924"
                           y3="1.60233"
                           yFract="0.36220665"
                           z3="12.6461"
                           zFract="0.7509751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90964"
                           xFract="0.00560648"
                           y3="3.35719"
                           yFract="0.75889184"
                           z3="14.65362"
                           zFract="0.87018953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.99908"
                           xFract="0.38226939"
                           y3="1.65171"
                           yFract="0.373369"
                           z3="8.38508"
                           zFract="0.49793899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77007"
                           xFract="0.53240787"
                           y3="3.37673"
                           yFract="0.76330945"
                           z3="10.52993"
                           zFract="0.62530861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;;s1s4s12s17s20s25s27;s5s6s8s13s21s22s24;s14s21s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.452">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43258"
                           xFract="0.95469627"
                           y3="4.23342"
                           yFract="0.95696446"
                           z3="4.24712"
                           zFract="0.25221067"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22246"
                           xFract="0.27223319"
                           y3="0.29125"
                           yFract="0.06583729"
                           z3="6.22779"
                           zFract="0.36983064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06375"
                           xFract="0.44080752"
                           y3="2.05762"
                           yFract="0.46512491"
                           z3="16.79828"
                           zFract="0.99754786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2939"
                           xFract="0.10704059"
                           y3="1.4561"
                           yFract="0.32915111"
                           z3="2.01656"
                           zFract="0.11975126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12836"
                           xFract="0.8618096"
                           y3="3.93852"
                           yFract="0.89030229"
                           z3="12.66536"
                           zFract="0.75211884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0210"
                           xFract="0.51885271"
                           y3="1.09013"
                           yFract="0.24642416"
                           z3="14.76858"
                           zFract="0.8770163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.30233"
                           xFract="0.89205447"
                           y3="3.90479"
                           yFract="0.88267767"
                           z3="8.45041"
                           zFract="0.50181855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37672"
                           xFract="0.03654817"
                           y3="0.97586"
                           yFract="0.22059291"
                           z3="10.59288"
                           zFract="0.62904683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70557"
                           xFract="0.94396776"
                           y3="1.93362"
                           yFract="0.43709531"
                           z3="4.07197"
                           zFract="0.24180958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05266"
                           xFract="0.24527922"
                           y3="2.26134"
                           yFract="0.51117554"
                           z3="6.25623"
                           zFract="0.37151952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38487"
                           xFract="0.38798661"
                           y3="4.09936"
                           yFract="0.92665959"
                           z3="16.8324"
                           zFract="0.99957404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6103"
                           xFract="0.09360341"
                           y3="3.61728"
                           yFract="0.81768521"
                           z3="2.18271"
                           zFract="0.1296179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32183"
                           xFract="0.8479195"
                           y3="1.74848"
                           yFract="0.39524436"
                           z3="12.72122"
                           zFract="0.75543602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59209"
                           xFract="0.49154706"
                           y3="3.32348"
                           yFract="0.75127226"
                           z3="14.79996"
                           zFract="0.87887977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55832"
                           xFract="0.87457668"
                           y3="1.57472"
                           yFract="0.35596599"
                           z3="8.43064"
                           zFract="0.50064453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84081"
                           xFract="0.01375975"
                           y3="3.31011"
                           yFract="0.74824943"
                           z3="10.69533"
                           zFract="0.63513072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05732"
                           xFract="0.45010317"
                           y3="4.08161"
                           yFract="0.92264728"
                           z3="4.23236"
                           zFract="0.25133417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71654"
                           xFract="0.73430963"
                           y3="0.05965"
                           yFract="0.01348469"
                           z3="6.41806"
                           zFract="0.38112962"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61181"
                           xFract="0.93152406"
                           y3="1.98592"
                           yFract="0.4489177"
                           z3="16.76117"
                           zFract="0.99534413"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.26896"
                           xFract="0.60468492"
                           y3="1.42006"
                           yFract="0.32100484"
                           z3="2.00855"
                           zFract="0.11927559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.39241"
                           xFract="0.36173657"
                           y3="3.88017"
                           yFract="0.87711173"
                           z3="12.66993"
                           zFract="0.75239022"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59906"
                           xFract="0.01375063"
                           y3="1.15926"
                           yFract="0.26205041"
                           z3="14.78555"
                           zFract="0.87802405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36564"
                           xFract="0.36375485"
                           y3="3.85166"
                           yFract="0.87066705"
                           z3="8.25658"
                           zFract="0.49030816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09171"
                           xFract="0.53393625"
                           y3="1.10111"
                           yFract="0.2489062"
                           z3="10.53261"
                           zFract="0.62546776"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16169"
                           xFract="0.44505237"
                           y3="1.92554"
                           yFract="0.43526827"
                           z3="4.01851"
                           zFract="0.23863491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43779"
                           xFract="0.75084012"
                           y3="2.42076"
                           yFract="0.54721295"
                           z3="6.50788"
                           zFract="0.38646348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.27232"
                           xFract="0.92170901"
                           y3="4.21914"
                           yFract="0.95373643"
                           z3="0.03529"
                           zFract="0.00209566"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0267"
                           xFract="0.6236638"
                           y3="3.73963"
                           yFract="0.84534299"
                           z3="2.0745"
                           zFract="0.12319196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94095"
                           xFract="0.36612218"
                           y3="1.60953"
                           yFract="0.36383421"
                           z3="12.64312"
                           zFract="0.75079814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.91735"
                           xFract="0.00209885"
                           y3="3.33951"
                           yFract="0.75489528"
                           z3="14.64949"
                           zFract="0.86994427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0055"
                           xFract="0.3828164"
                           y3="1.64543"
                           yFract="0.37194941"
                           z3="8.38001"
                           zFract="0.49763792"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76591"
                           xFract="0.53121146"
                           y3="3.37335"
                           yFract="0.7625454"
                           z3="10.54166"
                           zFract="0.62600519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15s18;;s1s4s12s17s20s25s27;s5s6s8s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.453">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43279"
                           xFract="0.95489788"
                           y3="4.23484"
                           yFract="0.95728545"
                           z3="4.23935"
                           zFract="0.25174926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21188"
                           xFract="0.27014957"
                           y3="0.29114"
                           yFract="0.06581242"
                           z3="6.22195"
                           zFract="0.36948384"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.0617"
                           xFract="0.43908155"
                           y3="2.0459"
                           yFract="0.4624756"
                           z3="16.79476"
                           zFract="0.99733883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28659"
                           xFract="0.10947416"
                           y3="1.46497"
                           yFract="0.33115617"
                           z3="2.01829"
                           zFract="0.11985399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13145"
                           xFract="0.86171037"
                           y3="3.93229"
                           yFract="0.888894"
                           z3="12.66379"
                           zFract="0.7520256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01256"
                           xFract="0.51647483"
                           y3="1.08371"
                           yFract="0.24497292"
                           z3="14.77248"
                           zFract="0.8772479"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.31291"
                           xFract="0.89375833"
                           y3="3.90154"
                           yFract="0.88194301"
                           z3="8.44902"
                           zFract="0.501736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39154"
                           xFract="0.0336718"
                           y3="0.97608"
                           yFract="0.22064264"
                           z3="10.60108"
                           zFract="0.62953378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71074"
                           xFract="0.94494369"
                           y3="1.9333"
                           yFract="0.43702298"
                           z3="4.07463"
                           zFract="0.24196754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06069"
                           xFract="0.24448145"
                           y3="2.26819"
                           yFract="0.51272398"
                           z3="6.24848"
                           zFract="0.37105929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37304"
                           xFract="0.39023582"
                           y3="4.09877"
                           yFract="0.92652623"
                           z3="16.83337"
                           zFract="0.99963165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61296"
                           xFract="0.09411121"
                           y3="3.62638"
                           yFract="0.81974227"
                           z3="2.18675"
                           zFract="0.12985781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32242"
                           xFract="0.84855492"
                           y3="1.75308"
                           yFract="0.39628419"
                           z3="12.71227"
                           zFract="0.75490454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58913"
                           xFract="0.49057201"
                           y3="3.31998"
                           yFract="0.75048108"
                           z3="14.79957"
                           zFract="0.87885661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56006"
                           xFract="0.87514449"
                           y3="1.57673"
                           yFract="0.35642035"
                           z3="8.41931"
                           zFract="0.49997171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84955"
                           xFract="0.0126478"
                           y3="3.31541"
                           yFract="0.7494475"
                           z3="10.70112"
                           zFract="0.63547455"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04928"
                           xFract="0.45232362"
                           y3="4.08733"
                           yFract="0.92394029"
                           z3="4.23229"
                           zFract="0.25133001"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71312"
                           xFract="0.7328399"
                           y3="0.05257"
                           yFract="0.01188426"
                           z3="6.41492"
                           zFract="0.38094315"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61415"
                           xFract="0.93225793"
                           y3="1.98836"
                           yFract="0.44946926"
                           z3="16.7583"
                           zFract="0.9951737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27605"
                           xFract="0.60650126"
                           y3="1.42385"
                           yFract="0.32186157"
                           z3="2.00478"
                           zFract="0.11905171"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.39529"
                           xFract="0.36097836"
                           y3="3.87845"
                           yFract="0.87672292"
                           z3="12.67146"
                           zFract="0.75248108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60283"
                           xFract="0.01289392"
                           y3="1.15821"
                           yFract="0.26181305"
                           z3="14.79829"
                           zFract="0.8787806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36305"
                           xFract="0.36370014"
                           y3="3.84669"
                           yFract="0.86954358"
                           z3="8.25571"
                           zFract="0.4902565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09386"
                           xFract="0.53557669"
                           y3="1.1119"
                           yFract="0.25134528"
                           z3="10.52447"
                           zFract="0.62498438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16992"
                           xFract="0.44688956"
                           y3="1.92754"
                           yFract="0.43572037"
                           z3="4.02557"
                           zFract="0.23905416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43647"
                           xFract="0.75243645"
                           y3="2.43717"
                           yFract="0.55092243"
                           z3="6.50338"
                           zFract="0.38619626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.2798"
                           xFract="0.92196735"
                           y3="4.20847"
                           yFract="0.95132448"
                           z3="0.04503"
                           zFract="0.00267406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02841"
                           xFract="0.62372955"
                           y3="3.73725"
                           yFract="0.844805"
                           z3="2.08696"
                           zFract="0.12393188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93609"
                           xFract="0.36608288"
                           y3="1.6176"
                           yFract="0.36565843"
                           z3="12.64028"
                           zFract="0.75062949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18338"
                           xFract="0.99866427"
                           y3="3.32201"
                           yFract="0.75094054"
                           z3="14.64654"
                           zFract="0.86976909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01163"
                           xFract="0.3833575"
                           y3="1.6396"
                           yFract="0.37063154"
                           z3="8.37565"
                           zFract="0.497379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76161"
                           xFract="0.52988931"
                           y3="3.3691"
                           yFract="0.76158469"
                           z3="10.55288"
                           zFract="0.62667148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;;s1s4s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.454">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43283"
                           xFract="0.95500517"
                           y3="4.23572"
                           yFract="0.95748437"
                           z3="4.23179"
                           zFract="0.25130032"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20131"
                           xFract="0.26796392"
                           y3="0.29011"
                           yFract="0.06557958"
                           z3="6.2162"
                           zFract="0.36914238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05946"
                           xFract="0.43726865"
                           y3="2.03374"
                           yFract="0.45972684"
                           z3="16.79168"
                           zFract="0.99715593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27872"
                           xFract="0.11200832"
                           y3="1.47376"
                           yFract="0.33314315"
                           z3="2.01976"
                           zFract="0.11994128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13331"
                           xFract="0.86144042"
                           y3="3.92668"
                           yFract="0.88762586"
                           z3="12.66248"
                           zFract="0.75194781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00386"
                           xFract="0.51405284"
                           y3="1.07735"
                           yFract="0.24353524"
                           z3="14.77631"
                           zFract="0.87747534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32318"
                           xFract="0.89536307"
                           y3="3.89795"
                           yFract="0.88113149"
                           z3="8.44843"
                           zFract="0.50170097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40697"
                           xFract="0.03084103"
                           y3="0.97776"
                           yFract="0.2210224"
                           z3="10.60891"
                           zFract="0.62999876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71528"
                           xFract="0.94582229"
                           y3="1.93321"
                           yFract="0.43700263"
                           z3="4.07835"
                           zFract="0.24218845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06984"
                           xFract="0.24356276"
                           y3="2.27591"
                           yFract="0.51446908"
                           z3="6.24042"
                           zFract="0.37058066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36089"
                           xFract="0.39267427"
                           y3="4.0993"
                           yFract="0.92664603"
                           z3="16.83498"
                           zFract="0.99972726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61484"
                           xFract="0.0947717"
                           y3="3.63548"
                           yFract="0.82179932"
                           z3="2.19028"
                           zFract="0.13006743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32405"
                           xFract="0.84933177"
                           y3="1.75713"
                           yFract="0.39719969"
                           z3="12.70275"
                           zFract="0.7543392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58738"
                           xFract="0.48981801"
                           y3="3.31634"
                           yFract="0.74965826"
                           z3="14.79849"
                           zFract="0.87879248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56198"
                           xFract="0.87578936"
                           y3="1.57911"
                           yFract="0.35695835"
                           z3="8.40881"
                           zFract="0.49934818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85677"
                           xFract="0.01171134"
                           y3="3.31963"
                           yFract="0.75040142"
                           z3="10.70564"
                           zFract="0.63574296"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04189"
                           xFract="0.45444961"
                           y3="4.09334"
                           yFract="0.92529885"
                           z3="4.2322"
                           zFract="0.25132466"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70959"
                           xFract="0.73146731"
                           y3="0.04654"
                           yFract="0.01052118"
                           z3="6.41096"
                           zFract="0.38070799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61543"
                           xFract="0.93277186"
                           y3="1.99069"
                           yFract="0.44999596"
                           z3="16.75628"
                           zFract="0.99505374"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28332"
                           xFract="0.6083178"
                           y3="1.42733"
                           yFract="0.32264822"
                           z3="2.0007"
                           zFract="0.11880943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.39823"
                           xFract="0.36022423"
                           y3="3.87687"
                           yFract="0.87636576"
                           z3="12.67277"
                           zFract="0.75255887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60572"
                           xFract="0.01210663"
                           y3="1.15625"
                           yFract="0.26137"
                           z3="14.80996"
                           zFract="0.87947361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3600"
                           xFract="0.36368802"
                           y3="3.8413"
                           yFract="0.86832518"
                           z3="8.25593"
                           zFract="0.49026956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09636"
                           xFract="0.53724834"
                           y3="1.12236"
                           yFract="0.25370976"
                           z3="10.51617"
                           zFract="0.62449149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17826"
                           xFract="0.4487709"
                           y3="1.92974"
                           yFract="0.43621768"
                           z3="4.03369"
                           zFract="0.23953636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43589"
                           xFract="0.75415165"
                           y3="2.45335"
                           yFract="0.55457992"
                           z3="6.49723"
                           zFract="0.38583104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.28719"
                           xFract="0.92222616"
                           y3="4.19796"
                           yFract="0.9489487"
                           z3="0.05425"
                           zFract="0.00322158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02978"
                           xFract="0.6236372"
                           y3="3.73406"
                           yFract="0.8440839"
                           z3="2.09945"
                           zFract="0.12467359"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93001"
                           xFract="0.36589516"
                           y3="1.62647"
                           yFract="0.36766349"
                           z3="12.63759"
                           zFract="0.75046975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17619"
                           xFract="0.99530703"
                           y3="3.30476"
                           yFract="0.74704117"
                           z3="14.64479"
                           zFract="0.86966517"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01744"
                           xFract="0.38388908"
                           y3="1.63424"
                           yFract="0.36941992"
                           z3="8.37195"
                           zFract="0.49715928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75711"
                           xFract="0.52843081"
                           y3="3.36399"
                           yFract="0.76042957"
                           z3="10.56352"
                           zFract="0.62730332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;;s1s4s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.455">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43271"
                           xFract="0.95502237"
                           y3="4.23608"
                           yFract="0.95756575"
                           z3="4.22451"
                           zFract="0.250868"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19081"
                           xFract="0.26569816"
                           y3="0.28825"
                           yFract="0.06515913"
                           z3="6.2106"
                           zFract="0.36880983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05703"
                           xFract="0.43537109"
                           y3="2.02116"
                           yFract="0.45688313"
                           z3="16.78908"
                           zFract="0.99700153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27033"
                           xFract="0.1146341"
                           y3="1.48246"
                           yFract="0.33510979"
                           z3="2.02099"
                           zFract="0.12001433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1339"
                           xFract="0.86099984"
                           y3="3.92176"
                           yFract="0.8865137"
                           z3="12.66151"
                           zFract="0.75189021"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99489"
                           xFract="0.51157686"
                           y3="1.07098"
                           yFract="0.2420953"
                           z3="14.77997"
                           zFract="0.87769269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33306"
                           xFract="0.89686095"
                           y3="3.89409"
                           yFract="0.88025894"
                           z3="8.44866"
                           zFract="0.50171462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.42295"
                           xFract="0.02806535"
                           y3="0.98088"
                           yFract="0.22172767"
                           z3="10.61631"
                           zFract="0.6304382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71922"
                           xFract="0.94661282"
                           y3="1.93338"
                           yFract="0.43704106"
                           z3="4.08307"
                           zFract="0.24246874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08007"
                           xFract="0.24252193"
                           y3="2.28442"
                           yFract="0.51639276"
                           z3="6.23212"
                           zFract="0.37008777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34841"
                           xFract="0.39529712"
                           y3="4.10089"
                           yFract="0.92700546"
                           z3="16.83729"
                           zFract="0.99986443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61585"
                           xFract="0.09559911"
                           y3="3.64455"
                           yFract="0.82384959"
                           z3="2.19326"
                           zFract="0.1302444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32668"
                           xFract="0.85022979"
                           y3="1.76052"
                           yFract="0.397966"
                           z3="12.69274"
                           zFract="0.75374477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58683"
                           xFract="0.48928423"
                           y3="3.31257"
                           yFract="0.74880605"
                           z3="14.79672"
                           zFract="0.87868737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56412"
                           xFract="0.87651007"
                           y3="1.58178"
                           yFract="0.3575619"
                           z3="8.3991"
                           zFract="0.49877156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86241"
                           xFract="0.0109723"
                           y3="3.32286"
                           yFract="0.75113156"
                           z3="10.70883"
                           zFract="0.6359324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03522"
                           xFract="0.45646741"
                           y3="4.09964"
                           yFract="0.92672296"
                           z3="4.2321"
                           zFract="0.25131873"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7059"
                           xFract="0.73019338"
                           y3="0.04166"
                           yFract="0.00941805"
                           z3="6.40622"
                           zFract="0.38042651"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61568"
                           xFract="0.93307398"
                           y3="1.99293"
                           yFract="0.45050231"
                           z3="16.75521"
                           zFract="0.9949902"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29077"
                           xFract="0.61013453"
                           y3="1.4305"
                           yFract="0.3233648"
                           z3="1.99637"
                           zFract="0.11855229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40126"
                           xFract="0.35947622"
                           y3="3.8755"
                           yFract="0.87605607"
                           z3="12.6739"
                           zFract="0.75262598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60776"
                           xFract="0.01137385"
                           y3="1.1533"
                           yFract="0.26070315"
                           z3="14.82045"
                           zFract="0.88009655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35643"
                           xFract="0.36373135"
                           y3="3.8355"
                           yFract="0.86701409"
                           z3="8.25721"
                           zFract="0.49034557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09913"
                           xFract="0.53892877"
                           y3="1.13243"
                           yFract="0.25598608"
                           z3="10.50775"
                           zFract="0.62399148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18671"
                           xFract="0.45069298"
                           y3="1.93211"
                           yFract="0.43675342"
                           z3="4.0428"
                           zFract="0.24007735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43601"
                           xFract="0.75596094"
                           y3="2.46915"
                           yFract="0.5581515"
                           z3="6.48941"
                           zFract="0.38536666"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.29445"
                           xFract="0.92247986"
                           y3="4.18763"
                           yFract="0.9466136"
                           z3="0.06295"
                           zFract="0.00373822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03083"
                           xFract="0.62339744"
                           y3="3.73012"
                           yFract="0.84319326"
                           z3="2.11188"
                           zFract="0.12541173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.92277"
                           xFract="0.36556174"
                           y3="1.63606"
                           yFract="0.36983131"
                           z3="12.63508"
                           zFract="0.75032069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16925"
                           xFract="0.99203152"
                           y3="3.2878"
                           yFract="0.74320737"
                           z3="14.64426"
                           zFract="0.86963369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0229"
                           xFract="0.38440753"
                           y3="1.62937"
                           yFract="0.36831906"
                           z3="8.36881"
                           zFract="0.49697282"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75238"
                           xFract="0.52683348"
                           y3="3.35805"
                           yFract="0.75908684"
                           z3="10.57355"
                           zFract="0.62789894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;;s1s4s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.456">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43246"
                           xFract="0.95496099"
                           y3="4.23597"
                           yFract="0.95754088"
                           z3="4.21754"
                           zFract="0.2504541"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18042"
                           xFract="0.26337369"
                           y3="0.28568"
                           yFract="0.06457818"
                           z3="6.2052"
                           zFract="0.36848916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05442"
                           xFract="0.43339759"
                           y3="2.00822"
                           yFract="0.45395804"
                           z3="16.78697"
                           zFract="0.99687623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26146"
                           xFract="0.11734368"
                           y3="1.49107"
                           yFract="0.33705608"
                           z3="2.02201"
                           zFract="0.1200749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13319"
                           xFract="0.86039405"
                           y3="3.91763"
                           yFract="0.88558011"
                           z3="12.66097"
                           zFract="0.75185814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98567"
                           xFract="0.50904516"
                           y3="1.06455"
                           yFract="0.2406418"
                           z3="14.78335"
                           zFract="0.87789341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.34248"
                           xFract="0.89824165"
                           y3="3.88999"
                           yFract="0.87933214"
                           z3="8.44972"
                           zFract="0.50177757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43942"
                           xFract="0.02535197"
                           y3="0.9854"
                           yFract="0.22274942"
                           z3="10.62322"
                           zFract="0.63084854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72256"
                           xFract="0.94731866"
                           y3="1.93384"
                           yFract="0.43714505"
                           z3="4.08874"
                           zFract="0.24280545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.09131"
                           xFract="0.24136588"
                           y3="2.29366"
                           yFract="0.51848146"
                           z3="6.22365"
                           zFract="0.36958479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33557"
                           xFract="0.39810461"
                           y3="4.10349"
                           yFract="0.92759319"
                           z3="0.00075"
                           zFract="0.00004454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6159"
                           xFract="0.09660994"
                           y3="3.65358"
                           yFract="0.82589082"
                           z3="2.19568"
                           zFract="0.1303881"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33025"
                           xFract="0.85122705"
                           y3="1.76316"
                           yFract="0.39856277"
                           z3="12.68235"
                           zFract="0.75312777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58743"
                           xFract="0.48896089"
                           y3="3.30867"
                           yFract="0.74792446"
                           z3="14.79428"
                           zFract="0.87854247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5665"
                           xFract="0.87730376"
                           y3="1.58468"
                           yFract="0.35821745"
                           z3="8.39015"
                           zFract="0.49824007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86645"
                           xFract="0.0104425"
                           y3="3.32517"
                           yFract="0.75165374"
                           z3="10.71062"
                           zFract="0.6360387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02935"
                           xFract="0.45836026"
                           y3="4.10622"
                           yFract="0.92821037"
                           z3="4.23203"
                           zFract="0.25131457"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70201"
                           xFract="0.72902157"
                           y3="0.03803"
                           yFract="0.00859749"
                           z3="6.40075"
                           zFract="0.38010168"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61492"
                           xFract="0.9331682"
                           y3="1.99508"
                           yFract="0.45098831"
                           z3="16.75517"
                           zFract="0.99498782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29841"
                           xFract="0.61195795"
                           y3="1.4334"
                           yFract="0.32402035"
                           z3="1.99184"
                           zFract="0.11828328"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4044"
                           xFract="0.35874397"
                           y3="3.87446"
                           yFract="0.87582098"
                           z3="12.67487"
                           zFract="0.75268358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60895"
                           xFract="0.01068426"
                           y3="1.14926"
                           yFract="0.25978991"
                           z3="14.82967"
                           zFract="0.88064407"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35229"
                           xFract="0.36384558"
                           y3="3.82934"
                           yFract="0.86562162"
                           z3="8.25953"
                           zFract="0.49048334"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10209"
                           xFract="0.54059554"
                           y3="1.14205"
                           yFract="0.25816068"
                           z3="10.49924"
                           zFract="0.62348612"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1953"
                           xFract="0.45265829"
                           y3="1.93462"
                           yFract="0.43732081"
                           z3="4.05288"
                           zFract="0.24067594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4368"
                           xFract="0.75784262"
                           y3="2.48443"
                           yFract="0.56160554"
                           z3="6.47992"
                           zFract="0.38480311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.30155"
                           xFract="0.92272146"
                           y3="4.17747"
                           yFract="0.94431694"
                           z3="0.07113"
                           zFract="0.00422398"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03161"
                           xFract="0.62302457"
                           y3="3.72547"
                           yFract="0.84214213"
                           z3="2.12419"
                           zFract="0.12614275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91443"
                           xFract="0.36508643"
                           y3="1.6463"
                           yFract="0.37214606"
                           z3="12.63276"
                           zFract="0.75018292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16255"
                           xFract="0.98883916"
                           y3="3.27116"
                           yFract="0.7394459"
                           z3="14.64493"
                           zFract="0.86967348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02799"
                           xFract="0.38491344"
                           y3="1.62503"
                           yFract="0.367338"
                           z3="8.36615"
                           zFract="0.49681486"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74738"
                           xFract="0.52509399"
                           y3="3.35132"
                           yFract="0.75756552"
                           z3="10.58291"
                           zFract="0.62845477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;;s1s12;s2s15;s3;s4s9;s5s14s16;s6s14;s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.457">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43212"
                           xFract="0.95483114"
                           y3="4.23541"
                           yFract="0.95741429"
                           z3="4.21092"
                           zFract="0.25006097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17019"
                           xFract="0.2610116"
                           y3="0.2825"
                           yFract="0.06385934"
                           z3="6.20006"
                           zFract="0.36818392"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05162"
                           xFract="0.43135074"
                           y3="1.99496"
                           yFract="0.45096062"
                           z3="16.78536"
                           zFract="0.99678062"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25216"
                           xFract="0.12012614"
                           y3="1.49958"
                           yFract="0.33897977"
                           z3="2.02284"
                           zFract="0.12012419"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13118"
                           xFract="0.85962871"
                           y3="3.91434"
                           yFract="0.88483641"
                           z3="12.66092"
                           zFract="0.75185517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97622"
                           xFract="0.50645486"
                           y3="1.0580"
                           yFract="0.23916117"
                           z3="14.78636"
                           zFract="0.87807215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35136"
                           xFract="0.89949743"
                           y3="3.88572"
                           yFract="0.87836691"
                           z3="8.45159"
                           zFract="0.50188862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4563"
                           xFract="0.02270866"
                           y3="0.99125"
                           yFract="0.2240718"
                           z3="10.62957"
                           zFract="0.63122563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72534"
                           xFract="0.94795218"
                           y3="1.93463"
                           yFract="0.43732363"
                           z3="4.09526"
                           zFract="0.24319263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10347"
                           xFract="0.2401032"
                           y3="2.30355"
                           yFract="0.52071709"
                           z3="6.21507"
                           zFract="0.36907527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32234"
                           xFract="0.40109694"
                           y3="4.10705"
                           yFract="0.92839793"
                           z3="0.00452"
                           zFract="0.00026842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61492"
                           xFract="0.09781223"
                           y3="3.66252"
                           yFract="0.82791171"
                           z3="2.19753"
                           zFract="0.13049797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33468"
                           xFract="0.8523"
                           y3="1.76498"
                           yFract="0.39897418"
                           z3="12.67168"
                           zFract="0.75249414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58914"
                           xFract="0.48883677"
                           y3="3.30461"
                           yFract="0.7470067"
                           z3="14.79118"
                           zFract="0.87835838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56915"
                           xFract="0.87817066"
                           y3="1.58776"
                           yFract="0.35891368"
                           z3="8.38191"
                           zFract="0.49775075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86886"
                           xFract="0.01014024"
                           y3="3.32667"
                           yFract="0.75199281"
                           z3="10.71096"
                           zFract="0.63605889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02434"
                           xFract="0.46011639"
                           y3="4.11308"
                           yFract="0.92976108"
                           z3="4.2320"
                           zFract="0.25131279"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69787"
                           xFract="0.72795228"
                           y3="0.03574"
                           yFract="0.00807984"
                           z3="6.39462"
                           zFract="0.37973766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6132"
                           xFract="0.93306432"
                           y3="1.99714"
                           yFract="0.45145398"
                           z3="16.75623"
                           zFract="0.99505077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.30625"
                           xFract="0.61379113"
                           y3="1.43604"
                           yFract="0.32461712"
                           z3="1.98721"
                           zFract="0.11800834"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40769"
                           xFract="0.35803096"
                           y3="3.87385"
                           yFract="0.87568309"
                           z3="12.67571"
                           zFract="0.75273346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60933"
                           xFract="0.01002327"
                           y3="1.14407"
                           yFract="0.25861671"
                           z3="14.83754"
                           zFract="0.88111142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34755"
                           xFract="0.36403998"
                           y3="3.82285"
                           yFract="0.86415456"
                           z3="8.26286"
                           zFract="0.49068109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10517"
                           xFract="0.54222702"
                           y3="1.15115"
                           yFract="0.26021774"
                           z3="10.49068"
                           zFract="0.6229778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2040"
                           xFract="0.45465983"
                           y3="1.93726"
                           yFract="0.43791758"
                           z3="4.06386"
                           zFract="0.24132797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4382"
                           xFract="0.75976798"
                           y3="2.49904"
                           yFract="0.56490813"
                           z3="6.46877"
                           zFract="0.38414098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.30847"
                           xFract="0.92294929"
                           y3="4.1675"
                           yFract="0.94206322"
                           z3="0.07879"
                           zFract="0.00467886"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03213"
                           xFract="0.62252507"
                           y3="3.72015"
                           yFract="0.84093954"
                           z3="2.13628"
                           zFract="0.1268607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9051"
                           xFract="0.36447949"
                           y3="1.65709"
                           yFract="0.37458513"
                           z3="12.63065"
                           zFract="0.75005762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15611"
                           xFract="0.98573952"
                           y3="3.25489"
                           yFract="0.73576806"
                           z3="14.64678"
                           zFract="0.86978334"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03268"
                           xFract="0.38539982"
                           y3="1.62121"
                           yFract="0.36647449"
                           z3="8.36387"
                           zFract="0.49667946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74209"
                           xFract="0.52321297"
                           y3="3.34384"
                           yFract="0.75587466"
                           z3="10.59158"
                           zFract="0.62896963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s6s14;s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.458">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43169"
                           xFract="0.95463733"
                           y3="4.23444"
                           yFract="0.95719503"
                           z3="4.20469"
                           zFract="0.24969101"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16014"
                           xFract="0.25862936"
                           y3="0.27883"
                           yFract="0.06302973"
                           z3="6.19525"
                           zFract="0.36789829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04862"
                           xFract="0.42923422"
                           y3="1.98143"
                           yFract="0.44790217"
                           z3="16.78425"
                           zFract="0.99671471"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24249"
                           xFract="0.12296634"
                           y3="1.50796"
                           yFract="0.34087406"
                           z3="2.02354"
                           zFract="0.12016576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12789"
                           xFract="0.85871339"
                           y3="3.91194"
                           yFract="0.88429389"
                           z3="12.6614"
                           zFract="0.75188368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96657"
                           xFract="0.50380281"
                           y3="1.05125"
                           yFract="0.23763533"
                           z3="14.78888"
                           zFract="0.8782218"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35962"
                           xFract="0.90061713"
                           y3="3.88132"
                           yFract="0.87737229"
                           z3="8.45424"
                           zFract="0.50204599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47351"
                           xFract="0.02014203"
                           y3="0.99835"
                           yFract="0.22567675"
                           z3="10.63531"
                           zFract="0.63156649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72758"
                           xFract="0.94851954"
                           y3="1.93577"
                           yFract="0.43758132"
                           z3="4.10255"
                           zFract="0.24362554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.11648"
                           xFract="0.23874081"
                           y3="2.31403"
                           yFract="0.52308609"
                           z3="6.20648"
                           zFract="0.36856517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30872"
                           xFract="0.40426283"
                           y3="4.11147"
                           yFract="0.92939707"
                           z3="0.00903"
                           zFract="0.00053624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61284"
                           xFract="0.0992197"
                           y3="3.67137"
                           yFract="0.82991225"
                           z3="2.19879"
                           zFract="0.13057279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33988"
                           xFract="0.85342309"
                           y3="1.76591"
                           yFract="0.39918441"
                           z3="12.66084"
                           zFract="0.75185042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59194"
                           xFract="0.48890908"
                           y3="3.3004"
                           yFract="0.74605503"
                           z3="14.78747"
                           zFract="0.87813807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57207"
                           xFract="0.87910397"
                           y3="1.59096"
                           yFract="0.35963704"
                           z3="8.37435"
                           zFract="0.4973018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86966"
                           xFract="0.01007405"
                           y3="3.32747"
                           yFract="0.75217365"
                           z3="10.70984"
                           zFract="0.63599238"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02027"
                           xFract="0.46172016"
                           y3="4.12022"
                           yFract="0.93137507"
                           z3="4.23205"
                           zFract="0.25131576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69346"
                           xFract="0.72699062"
                           y3="0.03487"
                           yFract="0.00788317"
                           z3="6.38791"
                           zFract="0.37933919"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61057"
                           xFract="0.93277098"
                           y3="1.9991"
                           yFract="0.45189703"
                           z3="16.7584"
                           zFract="0.99517963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3143"
                           xFract="0.61563717"
                           y3="1.43843"
                           yFract="0.32515738"
                           z3="1.98255"
                           zFract="0.11773161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.41117"
                           xFract="0.3573384"
                           y3="3.87375"
                           yFract="0.87566048"
                           z3="12.67645"
                           zFract="0.75277741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60891"
                           xFract="0.00938326"
                           y3="1.13768"
                           yFract="0.25717225"
                           z3="14.84402"
                           zFract="0.88149623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34214"
                           xFract="0.36433388"
                           y3="3.81608"
                           yFract="0.8626242"
                           z3="8.26717"
                           zFract="0.49093704"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10826"
                           xFract="0.54379378"
                           y3="1.15966"
                           yFract="0.26214142"
                           z3="10.48209"
                           zFract="0.62246769"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21283"
                           xFract="0.45669812"
                           y3="1.9400"
                           yFract="0.43853696"
                           z3="4.0757"
                           zFract="0.24203108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44018"
                           xFract="0.76171648"
                           y3="2.51285"
                           yFract="0.56802988"
                           z3="6.4560"
                           zFract="0.38338264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.31516"
                           xFract="0.92315357"
                           y3="4.15772"
                           yFract="0.93985246"
                           z3="0.08592"
                           zFract="0.00510227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03246"
                           xFract="0.62191943"
                           y3="3.71422"
                           yFract="0.83959907"
                           z3="2.14808"
                           zFract="0.12756143"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89485"
                           xFract="0.36374443"
                           y3="1.66834"
                           yFract="0.37712819"
                           z3="12.62877"
                           zFract="0.74994598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14992"
                           xFract="0.98273176"
                           y3="3.2390"
                           yFract="0.73217613"
                           z3="14.64978"
                           zFract="0.86996149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03698"
                           xFract="0.38587202"
                           y3="1.61794"
                           yFract="0.36573531"
                           z3="8.36187"
                           zFract="0.49656069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73652"
                           xFract="0.52119802"
                           y3="3.33566"
                           yFract="0.75402558"
                           z3="10.5995"
                           zFract="0.62943995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s8s13s15;s1s4s9s10s17s20;s2s7s10s15;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.459">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43121"
                           xFract="0.95439417"
                           y3="4.23312"
                           yFract="0.95689664"
                           z3="4.19888"
                           zFract="0.24934599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15032"
                           xFract="0.25625146"
                           y3="0.2748"
                           yFract="0.06211875"
                           z3="6.19083"
                           zFract="0.36763581"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04541"
                           xFract="0.42705511"
                           y3="1.96771"
                           yFract="0.44480076"
                           z3="16.78364"
                           zFract="0.99667848"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2325"
                           xFract="0.12585222"
                           y3="1.51619"
                           yFract="0.34273446"
                           z3="2.02416"
                           zFract="0.12020257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12334"
                           xFract="0.85765651"
                           y3="3.91047"
                           yFract="0.88396159"
                           z3="12.66245"
                           zFract="0.75194603"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95675"
                           xFract="0.50108923"
                           y3="1.04425"
                           yFract="0.23605298"
                           z3="14.79082"
                           zFract="0.878337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3672"
                           xFract="0.90159129"
                           y3="3.87681"
                           yFract="0.87635281"
                           z3="8.45763"
                           zFract="0.5022473"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49095"
                           xFract="0.01765696"
                           y3="1.00657"
                           yFract="0.22753488"
                           z3="10.64037"
                           zFract="0.63186698"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72931"
                           xFract="0.94902775"
                           y3="1.93727"
                           yFract="0.4379204"
                           z3="4.11053"
                           zFract="0.24409942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13022"
                           xFract="0.23729314"
                           y3="2.32502"
                           yFract="0.52557037"
                           z3="6.19797"
                           zFract="0.36805981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.2947"
                           xFract="0.40759744"
                           y3="4.11669"
                           yFract="0.93057706"
                           z3="0.01427"
                           zFract="0.00084741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60958"
                           xFract="0.10084121"
                           y3="3.68007"
                           yFract="0.83187888"
                           z3="2.19947"
                           zFract="0.13061317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34575"
                           xFract="0.85457562"
                           y3="1.76594"
                           yFract="0.39919119"
                           z3="12.64994"
                           zFract="0.75120314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59574"
                           xFract="0.48915793"
                           y3="3.29602"
                           yFract="0.74506493"
                           z3="14.78319"
                           zFract="0.8778839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57527"
                           xFract="0.88009888"
                           y3="1.59422"
                           yFract="0.36037397"
                           z3="8.3674"
                           zFract="0.49688909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86887"
                           xFract="0.01025583"
                           y3="3.32771"
                           yFract="0.7522279"
                           z3="10.70725"
                           zFract="0.63583857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01721"
                           xFract="0.46315445"
                           y3="4.12761"
                           yFract="0.93304558"
                           z3="4.23217"
                           zFract="0.25132288"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68874"
                           xFract="0.72613895"
                           y3="0.03551"
                           yFract="0.00802784"
                           z3="6.3807"
                           zFract="0.37891104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.60712"
                           xFract="0.93230469"
                           y3="2.00095"
                           yFract="0.45231523"
                           z3="16.76171"
                           zFract="0.99537619"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.32257"
                           xFract="0.61750254"
                           y3="1.44061"
                           yFract="0.32565017"
                           z3="1.97795"
                           zFract="0.11745844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4149"
                           xFract="0.35666584"
                           y3="3.87426"
                           yFract="0.87577577"
                           z3="12.67713"
                           zFract="0.75281779"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60775"
                           xFract="0.00874684"
                           y3="1.13004"
                           yFract="0.25544523"
                           z3="14.8491"
                           zFract="0.8817979"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.33603"
                           xFract="0.36473883"
                           y3="3.80908"
                           yFract="0.86104185"
                           z3="8.27242"
                           zFract="0.4912488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11129"
                           xFract="0.54527532"
                           y3="1.16752"
                           yFract="0.26391818"
                           z3="10.47352"
                           zFract="0.62195877"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22175"
                           xFract="0.45876195"
                           y3="1.94281"
                           yFract="0.43917216"
                           z3="4.08833"
                           zFract="0.2427811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44265"
                           xFract="0.76365691"
                           y3="2.52574"
                           yFract="0.57094366"
                           z3="6.44164"
                           zFract="0.38252989"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.32157"
                           xFract="0.92332677"
                           y3="4.14815"
                           yFract="0.93768916"
                           z3="0.09254"
                           zFract="0.00549539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03265"
                           xFract="0.6212231"
                           y3="3.70773"
                           yFract="0.83813201"
                           z3="2.15949"
                           zFract="0.128239"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8838"
                           xFract="0.36289458"
                           y3="1.67996"
                           yFract="0.37975489"
                           z3="12.62712"
                           zFract="0.749848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14402"
                           xFract="0.97982712"
                           y3="3.22352"
                           yFract="0.72867688"
                           z3="14.65388"
                           zFract="0.87020497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04086"
                           xFract="0.38632416"
                           y3="1.61522"
                           yFract="0.36512045"
                           z3="8.36004"
                           zFract="0.49645202"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73069"
                           xFract="0.51905869"
                           y3="3.32683"
                           yFract="0.75202955"
                           z3="10.60664"
                           zFract="0.62986396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s8s13s15;s1s2s4s9s10s17s20;s2s7s10s15;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.460">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4307"
                           xFract="0.95410784"
                           y3="4.23147"
                           yFract="0.95652366"
                           z3="4.19351"
                           zFract="0.2490271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14075"
                           xFract="0.2538965"
                           y3="0.27054"
                           yFract="0.06115578"
                           z3="6.18687"
                           zFract="0.36740065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04197"
                           xFract="0.42481741"
                           y3="1.95387"
                           yFract="0.44167223"
                           z3="16.78353"
                           zFract="0.99667195"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.22226"
                           xFract="0.12876558"
                           y3="1.52423"
                           yFract="0.3445519"
                           z3="2.02476"
                           zFract="0.1202382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11761"
                           xFract="0.85647374"
                           y3="3.90993"
                           yFract="0.88383952"
                           z3="12.66407"
                           zFract="0.75204223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94681"
                           xFract="0.49831598"
                           y3="1.03693"
                           yFract="0.23439829"
                           z3="14.7921"
                           zFract="0.87841301"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.37402"
                           xFract="0.90241101"
                           y3="3.87225"
                           yFract="0.87532202"
                           z3="8.4617"
                           zFract="0.50248899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5085"
                           xFract="0.01526338"
                           y3="1.01579"
                           yFract="0.22961906"
                           z3="10.64467"
                           zFract="0.63212233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73055"
                           xFract="0.94948186"
                           y3="1.93914"
                           yFract="0.43834311"
                           z3="4.11906"
                           zFract="0.24460597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14457"
                           xFract="0.23577693"
                           y3="2.33646"
                           yFract="0.52815638"
                           z3="6.18963"
                           zFract="0.36756455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.28027"
                           xFract="0.41109257"
                           y3="4.12262"
                           yFract="0.93191753"
                           z3="0.02021"
                           zFract="0.00120015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.60509"
                           xFract="0.10268543"
                           y3="3.68861"
                           yFract="0.83380935"
                           z3="2.19954"
                           zFract="0.13061733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35214"
                           xFract="0.85572596"
                           y3="1.76505"
                           yFract="0.39899001"
                           z3="12.63912"
                           zFract="0.7505606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60048"
                           xFract="0.48957272"
                           y3="3.29148"
                           yFract="0.74403866"
                           z3="14.77842"
                           zFract="0.87760064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57873"
                           xFract="0.88114582"
                           y3="1.59749"
                           yFract="0.36111315"
                           z3="8.36103"
                           zFract="0.49651081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86654"
                           xFract="0.01069049"
                           y3="3.32752"
                           yFract="0.75218496"
                           z3="10.70321"
                           zFract="0.63559866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01521"
                           xFract="0.46441175"
                           y3="4.13527"
                           yFract="0.93477712"
                           z3="4.23239"
                           zFract="0.25133595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68369"
                           xFract="0.72540125"
                           y3="0.03773"
                           yFract="0.00852967"
                           z3="6.37308"
                           zFract="0.37845853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.60294"
                           xFract="0.93168306"
                           y3="2.00269"
                           yFract="0.45270855"
                           z3="16.76613"
                           zFract="0.99563867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33106"
                           xFract="0.6193895"
                           y3="1.4426"
                           yFract="0.32610002"
                           z3="1.97354"
                           zFract="0.11719656"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.41893"
                           xFract="0.35601593"
                           y3="3.87549"
                           yFract="0.87605381"
                           z3="12.67777"
                           zFract="0.75285579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60589"
                           xFract="0.00810504"
                           y3="1.12114"
                           yFract="0.25343339"
                           z3="14.85276"
                           zFract="0.88201524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3292"
                           xFract="0.36526552"
                           y3="3.80191"
                           yFract="0.85942108"
                           z3="8.27858"
                           zFract="0.49161461"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11417"
                           xFract="0.546645"
                           y3="1.17465"
                           yFract="0.26552991"
                           z3="10.46501"
                           zFract="0.62145341"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23075"
                           xFract="0.46084482"
                           y3="1.94565"
                           yFract="0.43981414"
                           z3="4.10168"
                           zFract="0.24357387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44556"
                           xFract="0.76556706"
                           y3="2.5376"
                           yFract="0.57362462"
                           z3="6.42576"
                           zFract="0.38158687"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.32767"
                           xFract="0.92346415"
                           y3="4.1388"
                           yFract="0.9355756"
                           z3="0.09865"
                           zFract="0.00585822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03276"
                           xFract="0.62045232"
                           y3="3.70072"
                           yFract="0.8365474"
                           z3="2.17044"
                           zFract="0.12888925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87206"
                           xFract="0.36193904"
                           y3="1.69184"
                           yFract="0.38244036"
                           z3="12.62573"
                           zFract="0.74976545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13842"
                           xFract="0.97703094"
                           y3="3.20848"
                           yFract="0.72527709"
                           z3="14.65901"
                           zFract="0.87050961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04432"
                           xFract="0.38675737"
                           y3="1.61306"
                           yFract="0.36463219"
                           z3="8.35828"
                           zFract="0.49634751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72461"
                           xFract="0.51680375"
                           y3="3.31741"
                           yFract="0.74990016"
                           z3="10.61294"
                           zFract="0.63023807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s8s13s15;s1s2s4s9s10s17s20;s2s7s10s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.461">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43016"
                           xFract="0.95378624"
                           y3="4.22956"
                           yFract="0.9560919"
                           z3="4.1886"
                           zFract="0.24873552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13148"
                           xFract="0.2515901"
                           y3="0.26619"
                           yFract="0.06017246"
                           z3="6.18346"
                           zFract="0.36719815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03827"
                           xFract="0.42252429"
                           y3="1.93999"
                           yFract="0.43853466"
                           z3="16.7839"
                           zFract="0.99669392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.21185"
                           xFract="0.13168621"
                           y3="1.53204"
                           yFract="0.34631735"
                           z3="2.02543"
                           zFract="0.12027799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11078"
                           xFract="0.85518301"
                           y3="3.91034"
                           yFract="0.8839322"
                           z3="12.66625"
                           zFract="0.75217169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9368"
                           xFract="0.49548608"
                           y3="1.02923"
                           yFract="0.23265771"
                           z3="14.79263"
                           zFract="0.87844449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38002"
                           xFract="0.90306568"
                           y3="3.86765"
                           yFract="0.87428219"
                           z3="8.46638"
                           zFract="0.50276691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.52601"
                           xFract="0.01297257"
                           y3="1.02585"
                           yFract="0.23189311"
                           z3="10.64812"
                           zFract="0.6323272"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73135"
                           xFract="0.94989278"
                           y3="1.94139"
                           yFract="0.43885172"
                           z3="4.12803"
                           zFract="0.24513864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15941"
                           xFract="0.23420773"
                           y3="2.34828"
                           yFract="0.53082829"
                           z3="6.18157"
                           zFract="0.36708591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.26542"
                           xFract="0.41473773"
                           y3="4.12915"
                           yFract="0.93339364"
                           z3="0.02681"
                           zFract="0.00159208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59933"
                           xFract="0.10475566"
                           y3="3.69695"
                           yFract="0.83569461"
                           z3="2.19903"
                           zFract="0.13058704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35892"
                           xFract="0.8568498"
                           y3="1.76325"
                           yFract="0.39858312"
                           z3="12.6285"
                           zFract="0.74992995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60608"
                           xFract="0.4901344"
                           y3="3.28675"
                           yFract="0.74296945"
                           z3="14.7732"
                           zFract="0.87729066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58244"
                           xFract="0.88223944"
                           y3="1.60074"
                           yFract="0.36184781"
                           z3="8.35519"
                           zFract="0.49616401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86273"
                           xFract="0.01138436"
                           y3="3.32706"
                           yFract="0.75208097"
                           z3="10.69778"
                           zFract="0.63527621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01436"
                           xFract="0.46546992"
                           y3="4.14316"
                           yFract="0.93656066"
                           z3="4.23268"
                           zFract="0.25135317"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6783"
                           xFract="0.72477896"
                           y3="0.04156"
                           yFract="0.00939544"
                           z3="6.36514"
                           zFract="0.37798702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.59814"
                           xFract="0.93092423"
                           y3="2.00429"
                           yFract="0.45307023"
                           z3="16.77162"
                           zFract="0.99596469"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33977"
                           xFract="0.62129806"
                           y3="1.4444"
                           yFract="0.32650691"
                           z3="1.96943"
                           zFract="0.11695249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.42333"
                           xFract="0.355384"
                           y3="3.87752"
                           yFract="0.87651269"
                           z3="12.67839"
                           zFract="0.75289261"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60342"
                           xFract="0.00744137"
                           y3="1.11099"
                           yFract="0.25113898"
                           z3="14.85504"
                           zFract="0.88215064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3216"
                           xFract="0.36593164"
                           y3="3.79464"
                           yFract="0.8577777"
                           z3="8.28562"
                           zFract="0.49203267"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1168"
                           xFract="0.54787644"
                           y3="1.18099"
                           yFract="0.26696307"
                           z3="10.45661"
                           zFract="0.62095458"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23978"
                           xFract="0.46293583"
                           y3="1.94851"
                           yFract="0.44046065"
                           z3="4.11569"
                           zFract="0.24440584"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44881"
                           xFract="0.7674138"
                           y3="2.54831"
                           yFract="0.57604561"
                           z3="6.40847"
                           zFract="0.38056013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.33342"
                           xFract="0.9235624"
                           y3="4.12971"
                           yFract="0.9335208"
                           z3="0.10423"
                           zFract="0.00618959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03286"
                           xFract="0.6196276"
                           y3="3.69325"
                           yFract="0.8348588"
                           z3="2.18084"
                           zFract="0.12950685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85974"
                           xFract="0.36088691"
                           y3="1.70387"
                           yFract="0.38515973"
                           z3="12.62462"
                           zFract="0.74969954"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13315"
                           xFract="0.97434909"
                           y3="3.19388"
                           yFract="0.72197676"
                           z3="14.66508"
                           zFract="0.87087007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04736"
                           xFract="0.38716939"
                           y3="1.61144"
                           yFract="0.36426599"
                           z3="8.35649"
                           zFract="0.49624121"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71835"
                           xFract="0.51445479"
                           y3="3.30747"
                           yFract="0.74765323"
                           z3="10.61837"
                           zFract="0.63056053"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
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                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s8s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.462">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42963"
                           xFract="0.95344288"
                           y3="4.22744"
                           yFract="0.95561268"
                           z3="4.18418"
                           zFract="0.24847305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.12254"
                           xFract="0.24935509"
                           y3="0.2619"
                           yFract="0.0592027"
                           z3="6.18067"
                           zFract="0.36703247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03432"
                           xFract="0.42018675"
                           y3="1.92615"
                           yFract="0.43540613"
                           z3="16.78473"
                           zFract="0.99674321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.20135"
                           xFract="0.13459282"
                           y3="1.53957"
                           yFract="0.34801951"
                           z3="2.02623"
                           zFract="0.1203255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10296"
                           xFract="0.85380132"
                           y3="3.91166"
                           yFract="0.88423059"
                           z3="12.66894"
                           zFract="0.75233143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92676"
                           xFract="0.49260171"
                           y3="1.0211"
                           yFract="0.23081992"
                           z3="14.79235"
                           zFract="0.87842786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38514"
                           xFract="0.90355034"
                           y3="3.86307"
                           yFract="0.87324689"
                           z3="8.47155"
                           zFract="0.50307392"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54333"
                           xFract="0.01079355"
                           y3="1.03657"
                           yFract="0.23431636"
                           z3="10.65065"
                           zFract="0.63247744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73174"
                           xFract="0.95026412"
                           y3="1.9440"
                           yFract="0.43944171"
                           z3="4.13728"
                           zFract="0.24568794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17456"
                           xFract="0.23261289"
                           y3="2.36041"
                           yFract="0.53357027"
                           z3="6.17392"
                           zFract="0.36663163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.25016"
                           xFract="0.41851741"
                           y3="4.13616"
                           yFract="0.93497826"
                           z3="0.03402"
                           zFract="0.00202024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59228"
                           xFract="0.10705131"
                           y3="3.70505"
                           yFract="0.83752561"
                           z3="2.19792"
                           zFract="0.13052112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36592"
                           xFract="0.85792064"
                           y3="1.7606"
                           yFract="0.39798409"
                           z3="12.61824"
                           zFract="0.74932067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61246"
                           xFract="0.49082955"
                           y3="3.28185"
                           yFract="0.74186181"
                           z3="14.76762"
                           zFract="0.8769593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58638"
                           xFract="0.88336904"
                           y3="1.60391"
                           yFract="0.36256439"
                           z3="8.34982"
                           zFract="0.49584512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85753"
                           xFract="0.01233339"
                           y3="3.32645"
                           yFract="0.75194308"
                           z3="10.69102"
                           zFract="0.63487477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01469"
                           xFract="0.46632082"
                           y3="4.15126"
                           yFract="0.93839166"
                           z3="4.23305"
                           zFract="0.25137514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67257"
                           xFract="0.72427774"
                           y3="0.04705"
                           yFract="0.01063646"
                           z3="6.35699"
                           zFract="0.37750304"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.59286"
                           xFract="0.93005335"
                           y3="2.00573"
                           yFract="0.45339574"
                           z3="16.77809"
                           zFract="0.9963489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34868"
                           xFract="0.62322881"
                           y3="1.44605"
                           yFract="0.32687989"
                           z3="1.96573"
                           zFract="0.11673277"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.42817"
                           xFract="0.35476654"
                           y3="3.88044"
                           yFract="0.87717275"
                           z3="12.67902"
                           zFract="0.75293002"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60039"
                           xFract="0.00674944"
                           y3="1.09962"
                           yFract="0.24856879"
                           z3="14.85597"
                           zFract="0.88220587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.31325"
                           xFract="0.36674119"
                           y3="3.78734"
                           yFract="0.85612754"
                           z3="8.29349"
                           zFract="0.49250002"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11908"
                           xFract="0.54894329"
                           y3="1.18648"
                           yFract="0.26820408"
                           z3="10.44836"
                           zFract="0.62046467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24877"
                           xFract="0.46501674"
                           y3="1.95135"
                           yFract="0.44110263"
                           z3="4.13027"
                           zFract="0.24527166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45229"
                           xFract="0.76916541"
                           y3="2.55778"
                           yFract="0.5781863"
                           z3="6.38987"
                           zFract="0.37945559"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.33875"
                           xFract="0.92361008"
                           y3="4.1209"
                           yFract="0.93152931"
                           z3="0.1093"
                           zFract="0.00649066"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03303"
                           xFract="0.61877024"
                           y3="3.68537"
                           yFract="0.83307753"
                           z3="2.19062"
                           zFract="0.13008762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84697"
                           xFract="0.35975121"
                           y3="1.71594"
                           yFract="0.38788815"
                           z3="12.6238"
                           zFract="0.74965084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12827"
                           xFract="0.97179559"
                           y3="3.17974"
                           yFract="0.71878041"
                           z3="14.67201"
                           zFract="0.8712816"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04997"
                           xFract="0.3875594"
                           y3="1.61037"
                           yFract="0.36402411"
                           z3="8.35455"
                           zFract="0.496126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71194"
                           xFract="0.51202787"
                           y3="3.2971"
                           yFract="0.74530909"
                           z3="10.62287"
                           zFract="0.63082776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s8s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.463">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42911"
                           xFract="0.95308338"
                           y3="4.22516"
                           yFract="0.95509728"
                           z3="4.18025"
                           zFract="0.24823967"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11395"
                           xFract="0.2472112"
                           y3="0.25781"
                           yFract="0.05827816"
                           z3="6.17859"
                           zFract="0.36690895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03009"
                           xFract="0.41781022"
                           y3="1.91245"
                           yFract="0.43230925"
                           z3="16.78599"
                           zFract="0.99681804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.19085"
                           xFract="0.13745874"
                           y3="1.54674"
                           yFract="0.34964029"
                           z3="2.02727"
                           zFract="0.12038726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09428"
                           xFract="0.852353"
                           y3="3.91388"
                           yFract="0.88473241"
                           z3="12.67211"
                           zFract="0.75251968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91678"
                           xFract="0.48967257"
                           y3="1.01247"
                           yFract="0.22886911"
                           z3="14.79119"
                           zFract="0.87835898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38933"
                           xFract="0.90385746"
                           y3="3.85853"
                           yFract="0.87222062"
                           z3="8.47712"
                           zFract="0.50340469"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56027"
                           xFract="0.00874205"
                           y3="1.04776"
                           yFract="0.23684586"
                           z3="10.65215"
                           zFract="0.63256652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73175"
                           xFract="0.95060063"
                           y3="1.94696"
                           yFract="0.44011082"
                           z3="4.14665"
                           zFract="0.24624437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.18986"
                           xFract="0.23101581"
                           y3="2.37278"
                           yFract="0.5363665"
                           z3="6.1668"
                           zFract="0.36620881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.23452"
                           xFract="0.42241442"
                           y3="4.14355"
                           yFract="0.93664877"
                           z3="0.04176"
                           zFract="0.00247987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58392"
                           xFract="0.10957289"
                           y3="3.71288"
                           yFract="0.83929558"
                           z3="2.19626"
                           zFract="0.13042255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37295"
                           xFract="0.85890806"
                           y3="1.75716"
                           yFract="0.39720648"
                           z3="12.6085"
                           zFract="0.74874227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61952"
                           xFract="0.49163749"
                           y3="3.27677"
                           yFract="0.74071347"
                           z3="14.76178"
                           zFract="0.87661249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59052"
                           xFract="0.88452423"
                           y3="1.60696"
                           yFract="0.36325384"
                           z3="8.34488"
                           zFract="0.49555176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85106"
                           xFract="0.01353217"
                           y3="3.32585"
                           yFract="0.75180746"
                           z3="10.68305"
                           zFract="0.63440148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01626"
                           xFract="0.46695158"
                           y3="4.15956"
                           yFract="0.94026787"
                           z3="4.23348"
                           zFract="0.25140068"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66651"
                           xFract="0.72390067"
                           y3="0.05421"
                           yFract="0.01225497"
                           z3="6.34874"
                           zFract="0.37701312"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.58726"
                           xFract="0.92909721"
                           y3="2.00697"
                           yFract="0.45367604"
                           z3="16.78546"
                           zFract="0.99678656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35778"
                           xFract="0.62517981"
                           y3="1.44755"
                           yFract="0.32721897"
                           z3="1.96259"
                           zFract="0.1165463"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.43351"
                           xFract="0.35416082"
                           y3="3.88433"
                           yFract="0.87805208"
                           z3="12.67968"
                           zFract="0.75296922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59692"
                           xFract="0.00601141"
                           y3="1.08708"
                           yFract="0.24573413"
                           z3="14.85562"
                           zFract="0.88218508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.30413"
                           xFract="0.36770826"
                           y3="3.7801"
                           yFract="0.85449094"
                           z3="8.30213"
                           zFract="0.4930131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12093"
                           xFract="0.54982198"
                           y3="1.19105"
                           yFract="0.26923713"
                           z3="10.44032"
                           zFract="0.61998722"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25766"
                           xFract="0.46707356"
                           y3="1.95415"
                           yFract="0.44173557"
                           z3="4.14534"
                           zFract="0.24616658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45587"
                           xFract="0.77079079"
                           y3="2.56596"
                           yFract="0.58003539"
                           z3="6.37013"
                           zFract="0.37828335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.34364"
                           xFract="0.92360552"
                           y3="4.11239"
                           yFract="0.92960562"
                           z3="0.11384"
                           zFract="0.00676027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03335"
                           xFract="0.61790382"
                           y3="3.67715"
                           yFract="0.8312194"
                           z3="2.1997"
                           zFract="0.13062683"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83387"
                           xFract="0.35854073"
                           y3="1.72792"
                           yFract="0.39059623"
                           z3="12.62329"
                           zFract="0.74962056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12382"
                           xFract="0.96937938"
                           y3="3.16607"
                           yFract="0.71569031"
                           z3="14.67969"
                           zFract="0.87173767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05216"
                           xFract="0.38792709"
                           y3="1.60983"
                           yFract="0.36390205"
                           z3="8.35239"
                           zFract="0.49599773"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70548"
                           xFract="0.5095516"
                           y3="3.28638"
                           yFract="0.74288583"
                           z3="10.62643"
                           zFract="0.63103916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s13s15;s1s2s4s9s10s17s20;s2s7s9s10s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.464">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42863"
                           xFract="0.95272154"
                           y3="4.22279"
                           yFract="0.95456154"
                           z3="4.17681"
                           zFract="0.24803539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.10575"
                           xFract="0.24518321"
                           y3="0.25407"
                           yFract="0.05743273"
                           z3="6.17729"
                           zFract="0.36683175"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02558"
                           xFract="0.41540488"
                           y3="1.89898"
                           yFract="0.42926435"
                           z3="16.78763"
                           zFract="0.99691543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18042"
                           xFract="0.14026349"
                           y3="1.55349"
                           yFract="0.35116613"
                           z3="2.02862"
                           zFract="0.12046743"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08486"
                           xFract="0.85085475"
                           y3="3.91694"
                           yFract="0.88542412"
                           z3="12.67568"
                           zFract="0.75273168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90692"
                           xFract="0.48670815"
                           y3="1.00332"
                           yFract="0.22680075"
                           z3="14.78913"
                           zFract="0.87823664"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39254"
                           xFract="0.90397951"
                           y3="3.85405"
                           yFract="0.87120792"
                           z3="8.48295"
                           zFract="0.5037509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57664"
                           xFract="0.00683264"
                           y3="1.05922"
                           yFract="0.23943639"
                           z3="10.65251"
                           zFract="0.6325879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73143"
                           xFract="0.95090871"
                           y3="1.95024"
                           yFract="0.44085227"
                           z3="4.15595"
                           zFract="0.24679664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.20511"
                           xFract="0.22944999"
                           y3="2.38534"
                           yFract="0.53920568"
                           z3="6.16035"
                           zFract="0.36582579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.21851"
                           xFract="0.42641213"
                           y3="4.15119"
                           yFract="0.93837579"
                           z3="0.04995"
                           zFract="0.00296623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57426"
                           xFract="0.11231505"
                           y3="3.72041"
                           yFract="0.84099774"
                           z3="2.19405"
                           zFract="0.13029131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37983"
                           xFract="0.85978587"
                           y3="1.75301"
                           yFract="0.39626838"
                           z3="12.59945"
                           zFract="0.74820484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62714"
                           xFract="0.49253357"
                           y3="3.2715"
                           yFract="0.73952219"
                           z3="14.75576"
                           zFract="0.876255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59482"
                           xFract="0.88569493"
                           y3="1.60987"
                           yFract="0.36391165"
                           z3="8.34031"
                           zFract="0.49528038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84342"
                           xFract="0.01497583"
                           y3="3.32539"
                           yFract="0.75170347"
                           z3="10.67399"
                           zFract="0.63386346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01908"
                           xFract="0.46735345"
                           y3="4.1680"
                           yFract="0.94217573"
                           z3="4.23392"
                           zFract="0.2514268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66015"
                           xFract="0.72365135"
                           y3="0.06302"
                           yFract="0.01424647"
                           z3="6.34049"
                           zFract="0.37652321"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.5815"
                           xFract="0.92808376"
                           y3="2.00798"
                           yFract="0.45390435"
                           z3="16.79359"
                           zFract="0.99726935"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36706"
                           xFract="0.62715361"
                           y3="1.44894"
                           yFract="0.32753318"
                           z3="1.96014"
                           zFract="0.11640081"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.43941"
                           xFract="0.35356076"
                           y3="3.88924"
                           yFract="0.87916199"
                           z3="12.68037"
                           zFract="0.75301019"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5931"
                           xFract="0.00521757"
                           y3="1.07344"
                           yFract="0.24265081"
                           z3="14.85408"
                           zFract="0.88209363"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.29428"
                           xFract="0.36883633"
                           y3="3.77302"
                           yFract="0.85289051"
                           z3="8.31151"
                           zFract="0.49357012"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12224"
                           xFract="0.55048645"
                           y3="1.19466"
                           yFract="0.27005317"
                           z3="10.43253"
                           zFract="0.61952462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26635"
                           xFract="0.46908558"
                           y3="1.9569"
                           yFract="0.44235721"
                           z3="4.16078"
                           zFract="0.24708346"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45942"
                           xFract="0.77225545"
                           y3="2.57277"
                           yFract="0.58157479"
                           z3="6.34941"
                           zFract="0.37705291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.34803"
                           xFract="0.92354264"
                           y3="4.10423"
                           yFract="0.92776106"
                           z3="0.11787"
                           zFract="0.00699958"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03389"
                           xFract="0.61704882"
                           y3="3.66865"
                           yFract="0.82929798"
                           z3="2.20802"
                           zFract="0.1311209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82059"
                           xFract="0.35727128"
                           y3="1.73969"
                           yFract="0.39325683"
                           z3="12.62311"
                           zFract="0.74960987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11985"
                           xFract="0.96711139"
                           y3="3.15288"
                           yFract="0.71270871"
                           z3="14.68802"
                           zFract="0.87223234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05393"
                           xFract="0.38826908"
                           y3="1.60979"
                           yFract="0.36389301"
                           z3="8.34991"
                           zFract="0.49585046"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69904"
                           xFract="0.50705099"
                           y3="3.27541"
                           yFract="0.74040606"
                           z3="10.6290"
                           zFract="0.63119178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s10;s13s15;s1s2s4s9s10s17s20;s7s9s10s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.465">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42818"
                           xFract="0.95236219"
                           y3="4.22039"
                           yFract="0.95401902"
                           z3="4.17384"
                           zFract="0.24785902"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09797"
                           xFract="0.24329283"
                           y3="0.25082"
                           yFract="0.05669806"
                           z3="6.17686"
                           zFract="0.36680621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.0208"
                           xFract="0.41298171"
                           y3="1.88582"
                           yFract="0.42628954"
                           z3="16.78959"
                           zFract="0.99703182"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17018"
                           xFract="0.14297227"
                           y3="1.55972"
                           yFract="0.35257442"
                           z3="2.03037"
                           zFract="0.12057135"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07486"
                           xFract="0.84933112"
                           y3="3.92078"
                           yFract="0.88629215"
                           z3="12.67957"
                           zFract="0.75296268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89728"
                           xFract="0.4837235"
                           y3="0.99361"
                           yFract="0.2246058"
                           z3="14.78614"
                           zFract="0.87805909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39474"
                           xFract="0.90391515"
                           y3="3.84967"
                           yFract="0.87021782"
                           z3="8.48891"
                           zFract="0.50410483"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59224"
                           xFract="0.0050785"
                           y3="1.07072"
                           yFract="0.24203596"
                           z3="10.65163"
                           zFract="0.63253564"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73082"
                           xFract="0.95119053"
                           y3="1.95379"
                           yFract="0.44165474"
                           z3="4.1650"
                           zFract="0.24733406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.22011"
                           xFract="0.22794781"
                           y3="2.39803"
                           yFract="0.54207425"
                           z3="6.15471"
                           zFract="0.36549086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.20218"
                           xFract="0.43048717"
                           y3="4.15896"
                           yFract="0.9401322"
                           z3="0.05847"
                           zFract="0.00347218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56335"
                           xFract="0.11526237"
                           y3="3.72759"
                           yFract="0.84262078"
                           z3="2.19134"
                           zFract="0.13013038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38635"
                           xFract="0.86052538"
                           y3="1.74826"
                           yFract="0.39519464"
                           z3="12.59126"
                           zFract="0.74771849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63521"
                           xFract="0.49349628"
                           y3="3.26604"
                           yFract="0.73828796"
                           z3="14.74968"
                           zFract="0.87589395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59925"
                           xFract="0.88687072"
                           y3="1.6126"
                           yFract="0.36452877"
                           z3="8.33607"
                           zFract="0.49502859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.83475"
                           xFract="0.01664937"
                           y3="3.32518"
                           yFract="0.75165601"
                           z3="10.66398"
                           zFract="0.63326903"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02318"
                           xFract="0.46751718"
                           y3="4.17655"
                           yFract="0.94410846"
                           z3="4.23435"
                           zFract="0.25145234"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65354"
                           xFract="0.7235362"
                           y3="0.07345"
                           yFract="0.01660417"
                           z3="6.33236"
                           zFract="0.37604042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.57577"
                           xFract="0.9270468"
                           y3="2.00873"
                           yFract="0.45407389"
                           z3="16.80233"
                           zFract="0.99778837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37647"
                           xFract="0.62914043"
                           y3="1.45022"
                           yFract="0.32782252"
                           z3="1.95854"
                           zFract="0.1163058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.44595"
                           xFract="0.35295748"
                           y3="3.89523"
                           yFract="0.88051602"
                           z3="12.68111"
                           zFract="0.75305413"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58905"
                           xFract="0.00435573"
                           y3="1.0588"
                           yFract="0.23934144"
                           z3="14.85142"
                           zFract="0.88193567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.28371"
                           xFract="0.37013134"
                           y3="3.76617"
                           yFract="0.85134207"
                           z3="8.32156"
                           zFract="0.49416693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12293"
                           xFract="0.55091539"
                           y3="1.19726"
                           yFract="0.2706409"
                           z3="10.42505"
                           zFract="0.61908043"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27472"
                           xFract="0.47102704"
                           y3="1.95958"
                           yFract="0.44296303"
                           z3="4.17648"
                           zFract="0.24801579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46277"
                           xFract="0.77352386"
                           y3="2.57819"
                           yFract="0.58279998"
                           z3="6.32793"
                           zFract="0.37577735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35189"
                           xFract="0.92342009"
                           y3="4.09646"
                           yFract="0.92600465"
                           z3="0.12137"
                           zFract="0.00720743"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03477"
                           xFract="0.61623778"
                           y3="3.65995"
                           yFract="0.82733134"
                           z3="2.21552"
                           zFract="0.13156628"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80725"
                           xFract="0.35595392"
                           y3="1.75114"
                           yFract="0.3958451"
                           z3="12.62325"
                           zFract="0.74961818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11641"
                           xFract="0.96500141"
                           y3="3.14017"
                           yFract="0.70983562"
                           z3="14.69687"
                           zFract="0.87275788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05528"
                           xFract="0.38858309"
                           y3="1.61023"
                           yFract="0.36399247"
                           z3="8.34705"
                           zFract="0.49568062"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69273"
                           xFract="0.50456226"
                           y3="3.26432"
                           yFract="0.73789917"
                           z3="10.63057"
                           zFract="0.63128501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s7s10;s13s15;s1s2s4s9s10s17s20;s7s9s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.466">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42779"
                           xFract="0.9520191"
                           y3="4.21803"
                           yFract="0.95348555"
                           z3="4.17132"
                           zFract="0.24770937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09064"
                           xFract="0.24156175"
                           y3="0.2482"
                           yFract="0.05610581"
                           z3="6.17736"
                           zFract="0.36683591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01576"
                           xFract="0.41055511"
                           y3="1.87308"
                           yFract="0.42340966"
                           z3="16.79182"
                           zFract="0.99716424"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16021"
                           xFract="0.1455615"
                           y3="1.56536"
                           yFract="0.35384934"
                           z3="2.0326"
                           zFract="0.12070377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06444"
                           xFract="0.84780439"
                           y3="3.92532"
                           yFract="0.88731842"
                           z3="12.68368"
                           zFract="0.75320675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88792"
                           xFract="0.48072699"
                           y3="0.98331"
                           yFract="0.22227749"
                           z3="14.78222"
                           zFract="0.8778263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39591"
                           xFract="0.9036661"
                           y3="3.84544"
                           yFract="0.86926163"
                           z3="8.49487"
                           zFract="0.50445876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.60685"
                           xFract="0.00349782"
                           y3="1.08204"
                           yFract="0.24459484"
                           z3="10.6494"
                           zFract="0.63240321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72999"
                           xFract="0.95145641"
                           y3="1.95758"
                           yFract="0.44251147"
                           z3="4.17358"
                           zFract="0.24784358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.23462"
                           xFract="0.22655172"
                           y3="2.41081"
                           yFract="0.54496317"
                           z3="6.15003"
                           zFract="0.36521294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.18559"
                           xFract="0.43461425"
                           y3="4.16674"
                           yFract="0.94189087"
                           z3="0.06722"
                           zFract="0.00399179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55122"
                           xFract="0.11840557"
                           y3="3.73439"
                           yFract="0.84415792"
                           z3="2.18816"
                           zFract="0.12994154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39231"
                           xFract="0.86110328"
                           y3="1.74305"
                           yFract="0.39401692"
                           z3="12.58411"
                           zFract="0.74729389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64359"
                           xFract="0.49449706"
                           y3="3.26038"
                           yFract="0.73700852"
                           z3="14.74362"
                           zFract="0.87553408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60375"
                           xFract="0.88803536"
                           y3="1.61511"
                           yFract="0.36509615"
                           z3="8.33212"
                           zFract="0.49479402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.8252"
                           xFract="0.01853588"
                           y3="3.32533"
                           yFract="0.75168992"
                           z3="10.65318"
                           zFract="0.63262768"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02854"
                           xFract="0.46744216"
                           y3="4.18517"
                           yFract="0.94605701"
                           z3="4.23472"
                           zFract="0.25147431"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64671"
                           xFract="0.72355317"
                           y3="0.08543"
                           yFract="0.01931224"
                           z3="6.32444"
                           zFract="0.3755701"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.57025"
                           xFract="0.92601704"
                           y3="2.00918"
                           yFract="0.45417561"
                           z3="16.81153"
                           zFract="0.9983347"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.38599"
                           xFract="0.63113861"
                           y3="1.45141"
                           yFract="0.32809153"
                           z3="1.95792"
                           zFract="0.11626898"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45317"
                           xFract="0.35234427"
                           y3="3.90231"
                           yFract="0.88211646"
                           z3="12.68189"
                           zFract="0.75310045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58487"
                           xFract="0.00341988"
                           y3="1.04328"
                           yFract="0.23583315"
                           z3="14.84777"
                           zFract="0.88171892"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2725"
                           xFract="0.37159007"
                           y3="3.75966"
                           yFract="0.84987049"
                           z3="8.3322"
                           zFract="0.49479877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12291"
                           xFract="0.55108667"
                           y3="1.19881"
                           yFract="0.27099128"
                           z3="10.41793"
                           zFract="0.61865761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28264"
                           xFract="0.4728691"
                           y3="1.96216"
                           yFract="0.44354624"
                           z3="4.19229"
                           zFract="0.24895465"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46576"
                           xFract="0.77456356"
                           y3="2.58221"
                           yFract="0.5837087"
                           z3="6.30592"
                           zFract="0.3744703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.3552"
                           xFract="0.92323734"
                           y3="4.08911"
                           yFract="0.92434319"
                           z3="0.12437"
                           zFract="0.00738558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03606"
                           xFract="0.61549456"
                           y3="3.65114"
                           yFract="0.82533985"
                           z3="2.22217"
                           zFract="0.13196119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79399"
                           xFract="0.35460135"
                           y3="1.76214"
                           yFract="0.39833164"
                           z3="12.62375"
                           zFract="0.74964787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11357"
                           xFract="0.96306088"
                           y3="3.12792"
                           yFract="0.70706651"
                           z3="14.70612"
                           zFract="0.87330718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05624"
                           xFract="0.38887049"
                           y3="1.61111"
                           yFract="0.36419139"
                           z3="8.34373"
                           zFract="0.49548347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68665"
                           xFract="0.50211517"
                           y3="3.2532"
                           yFract="0.73538549"
                           z3="10.63114"
                           zFract="0.63131886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s7s10;s13s15;s1s2s4s9s10s17s20;s1s7s9s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.467">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42744"
                           xFract="0.95169402"
                           y3="4.21576"
                           yFract="0.95297241"
                           z3="4.16923"
                           zFract="0.24758526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08376"
                           xFract="0.24000579"
                           y3="0.24635"
                           yFract="0.05568762"
                           z3="6.17887"
                           zFract="0.36692558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01049"
                           xFract="0.40813888"
                           y3="1.86083"
                           yFract="0.42064055"
                           z3="16.79423"
                           zFract="0.99730736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1506"
                           xFract="0.14800115"
                           y3="1.5703"
                           yFract="0.35496603"
                           z3="2.03538"
                           zFract="0.12086886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05377"
                           xFract="0.84629991"
                           y3="3.93049"
                           yFract="0.88848709"
                           z3="12.68792"
                           zFract="0.75345854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87894"
                           xFract="0.47773931"
                           y3="0.97243"
                           yFract="0.21981806"
                           z3="14.7774"
                           zFract="0.87754007"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39605"
                           xFract="0.90323349"
                           y3="3.84137"
                           yFract="0.86834161"
                           z3="8.50066"
                           zFract="0.50480259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.62028"
                           xFract="0.00210407"
                           y3="1.09297"
                           yFract="0.24706556"
                           z3="10.64574"
                           zFract="0.63218587"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72898"
                           xFract="0.9517074"
                           y3="1.96155"
                           yFract="0.44340889"
                           z3="4.18149"
                           zFract="0.2483133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.24843"
                           xFract="0.22529606"
                           y3="2.42362"
                           yFract="0.54785886"
                           z3="6.14644"
                           zFract="0.36499976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.16881"
                           xFract="0.43876495"
                           y3="4.1744"
                           yFract="0.94362242"
                           z3="0.07609"
                           zFract="0.00451852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53797"
                           xFract="0.12172281"
                           y3="3.74079"
                           yFract="0.84560465"
                           z3="2.18456"
                           zFract="0.12972776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3975"
                           xFract="0.86149314"
                           y3="1.73751"
                           yFract="0.39276461"
                           z3="12.57815"
                           zFract="0.74693997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65215"
                           xFract="0.49550935"
                           y3="3.25451"
                           yFract="0.73568161"
                           z3="14.73768"
                           zFract="0.87518134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60826"
                           xFract="0.88917708"
                           y3="1.6174"
                           yFract="0.36561381"
                           z3="8.32841"
                           zFract="0.49457371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.81491"
                           xFract="0.02061698"
                           y3="3.32592"
                           yFract="0.75182329"
                           z3="10.64175"
                           zFract="0.63194893"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03512"
                           xFract="0.4671283"
                           y3="4.19379"
                           yFract="0.94800556"
                           z3="4.23497"
                           zFract="0.25148916"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63973"
                           xFract="0.72370805"
                           y3="0.09889"
                           yFract="0.02235487"
                           z3="6.31683"
                           zFract="0.37511818"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56511"
                           xFract="0.92502437"
                           y3="2.0093"
                           yFract="0.45420273"
                           z3="16.82104"
                           zFract="0.99889944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39557"
                           xFract="0.63314063"
                           y3="1.45253"
                           yFract="0.3283447"
                           z3="1.95843"
                           zFract="0.11629927"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46111"
                           xFract="0.35171558"
                           y3="3.9105"
                           yFract="0.8839678"
                           z3="12.6827"
                           zFract="0.75314855"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58068"
                           xFract="0.00239895"
                           y3="1.02699"
                           yFract="0.2321508"
                           z3="14.84322"
                           zFract="0.88144872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2607"
                           xFract="0.37321516"
                           y3="3.7536"
                           yFract="0.84850063"
                           z3="8.34338"
                           zFract="0.49546268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1221"
                           xFract="0.55098235"
                           y3="1.19929"
                           yFract="0.27109978"
                           z3="10.41121"
                           zFract="0.61825855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28998"
                           xFract="0.47458632"
                           y3="1.96464"
                           yFract="0.44410684"
                           z3="4.20808"
                           zFract="0.24989232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46822"
                           xFract="0.77534466"
                           y3="2.58486"
                           yFract="0.58430774"
                           z3="6.28362"
                           zFract="0.37314604"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35793"
                           xFract="0.92299303"
                           y3="4.08222"
                           yFract="0.9227857"
                           z3="0.12686"
                           zFract="0.00753345"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03787"
                           xFract="0.61484749"
                           y3="3.64228"
                           yFract="0.82333704"
                           z3="2.22795"
                           zFract="0.13230442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78094"
                           xFract="0.35322773"
                           y3="1.77259"
                           yFract="0.40069386"
                           z3="12.62459"
                           zFract="0.74969775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11139"
                           xFract="0.96130268"
                           y3="3.11614"
                           yFract="0.70440364"
                           z3="14.71565"
                           zFract="0.87387311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05682"
                           xFract="0.38912757"
                           y3="1.61238"
                           yFract="0.36447848"
                           z3="8.3399"
                           zFract="0.49525603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68091"
                           xFract="0.49974708"
                           y3="3.24219"
                           yFract="0.73289668"
                           z3="10.63071"
                           zFract="0.63129333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s7s10;s13s15;s1s2s4s9s10s17s20;s1s7s9s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.468">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42714"
                           xFract="0.95139794"
                           y3="4.21366"
                           yFract="0.95249771"
                           z3="4.16752"
                           zFract="0.24748371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07735"
                           xFract="0.23863904"
                           y3="0.24536"
                           yFract="0.05546383"
                           z3="6.18143"
                           zFract="0.3670776"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00502"
                           xFract="0.40574904"
                           y3="1.84916"
                           yFract="0.41800255"
                           z3="16.79676"
                           zFract="0.9974576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14144"
                           xFract="0.15026228"
                           y3="1.57444"
                           yFract="0.35590188"
                           z3="2.0388"
                           zFract="0.12107195"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0430"
                           xFract="0.84483577"
                           y3="3.93619"
                           yFract="0.88977557"
                           z3="12.69218"
                           zFract="0.75371151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87041"
                           xFract="0.4747753"
                           y3="0.96098"
                           yFract="0.21722979"
                           z3="14.77172"
                           zFract="0.87720277"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39516"
                           xFract="0.90262298"
                           y3="3.83751"
                           yFract="0.86746905"
                           z3="8.50616"
                           zFract="0.5051292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.63232"
                           xFract="0.00091348"
                           y3="1.10329"
                           yFract="0.24939839"
                           z3="10.64057"
                           zFract="0.63187885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72786"
                           xFract="0.95194816"
                           y3="1.96562"
                           yFract="0.44432891"
                           z3="4.1885"
                           zFract="0.24872959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.26129"
                           xFract="0.22422751"
                           y3="2.43644"
                           yFract="0.55075682"
                           z3="6.14409"
                           zFract="0.3648602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.15192"
                           xFract="0.44291233"
                           y3="4.18184"
                           yFract="0.94530423"
                           z3="0.08496"
                           zFract="0.00504526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52368"
                           xFract="0.12519392"
                           y3="3.74675"
                           yFract="0.84695191"
                           z3="2.18059"
                           zFract="0.129492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40172"
                           xFract="0.86167277"
                           y3="1.73179"
                           yFract="0.3914716"
                           z3="12.57352"
                           zFract="0.74666502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66074"
                           xFract="0.49650378"
                           y3="3.24843"
                           yFract="0.73430723"
                           z3="14.73197"
                           zFract="0.87484226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61274"
                           xFract="0.89028694"
                           y3="1.61946"
                           yFract="0.36607947"
                           z3="8.32492"
                           zFract="0.49436646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80403"
                           xFract="0.02287123"
                           y3="3.32702"
                           yFract="0.75207194"
                           z3="10.62986"
                           zFract="0.63124285"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04289"
                           xFract="0.46657471"
                           y3="4.20235"
                           yFract="0.94994054"
                           z3="4.23506"
                           zFract="0.2514945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63266"
                           xFract="0.72400015"
                           y3="0.11372"
                           yFract="0.02570719"
                           z3="6.30962"
                           zFract="0.37469003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56054"
                           xFract="0.92410486"
                           y3="2.00908"
                           yFract="0.454153"
                           z3="16.83069"
                           zFract="0.9994725"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40517"
                           xFract="0.63514091"
                           y3="1.4536"
                           yFract="0.32858658"
                           z3="1.9602"
                           zFract="0.11640438"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4698"
                           xFract="0.35106325"
                           y3="3.91978"
                           yFract="0.88606554"
                           z3="12.68352"
                           zFract="0.75319725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5766"
                           xFract="0.00128529"
                           y3="1.01007"
                           yFract="0.22832604"
                           z3="14.8379"
                           zFract="0.8811328"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.24841"
                           xFract="0.37499608"
                           y3="3.74807"
                           yFract="0.84725057"
                           z3="8.35498"
                           zFract="0.49615154"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12044"
                           xFract="0.5505907"
                           y3="1.1987"
                           yFract="0.27096641"
                           z3="10.40495"
                           zFract="0.61788681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29657"
                           xFract="0.47614314"
                           y3="1.9670"
                           yFract="0.44464032"
                           z3="4.22369"
                           zFract="0.25081931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46998"
                           xFract="0.77583953"
                           y3="2.58619"
                           yFract="0.58460838"
                           z3="6.26135"
                           zFract="0.37182356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36007"
                           xFract="0.92268861"
                           y3="4.07582"
                           yFract="0.92133898"
                           z3="0.12886"
                           zFract="0.00765221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0403"
                           xFract="0.61432971"
                           y3="3.63349"
                           yFract="0.82135007"
                           z3="2.23286"
                           zFract="0.132596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76821"
                           xFract="0.35184442"
                           y3="1.7824"
                           yFract="0.40291141"
                           z3="12.62579"
                           zFract="0.74976902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10992"
                           xFract="0.9597332"
                           y3="3.1048"
                           yFract="0.70184023"
                           z3="14.72534"
                           zFract="0.87444854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05705"
                           xFract="0.3893557"
                           y3="1.6140"
                           yFract="0.36484468"
                           z3="8.33552"
                           zFract="0.49499593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67564"
                           xFract="0.49749473"
                           y3="3.23139"
                           yFract="0.73045535"
                           z3="10.62931"
                           zFract="0.63121019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5;s3s5s6;s7;s8;s1s10s12;s2s15;s3;s4s9;s5s14s16;s3s6s14;s7s10;s13s15;s1s2s4s9s10s17s20;s1s7s9s15s25;s11;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19;s2s7s10s15s23s24;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.469">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42689"
                           xFract="0.95113877"
                           y3="4.2118"
                           yFract="0.95207726"
                           z3="4.16615"
                           zFract="0.24740236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07139"
                           xFract="0.23747002"
                           y3="0.24534"
                           yFract="0.0554593"
                           z3="6.1851"
                           zFract="0.36729554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99939"
                           xFract="0.40339796"
                           y3="1.83811"
                           yFract="0.41550469"
                           z3="16.79932"
                           zFract="0.99760962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13282"
                           xFract="0.1523171"
                           y3="1.57769"
                           yFract="0.35663654"
                           z3="2.04292"
                           zFract="0.12131662"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03226"
                           xFract="0.8434261"
                           y3="3.94232"
                           yFract="0.89116126"
                           z3="12.69636"
                           zFract="0.75395974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86244"
                           xFract="0.47185875"
                           y3="0.94898"
                           yFract="0.21451719"
                           z3="14.76523"
                           zFract="0.87681737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39325"
                           xFract="0.90183879"
                           y3="3.83388"
                           yFract="0.86664849"
                           z3="8.51122"
                           zFract="0.50542968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46536"
                           xFract="0.99993349"
                           y3="1.11279"
                           yFract="0.25154699"
                           z3="10.63383"
                           zFract="0.6314786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7267"
                           xFract="0.9521856"
                           y3="1.96973"
                           yFract="0.44525798"
                           z3="4.19441"
                           zFract="0.24908055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.27299"
                           xFract="0.22338378"
                           y3="2.44924"
                           yFract="0.55365025"
                           z3="6.14307"
                           zFract="0.36479963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.1350"
                           xFract="0.44702602"
                           y3="4.18893"
                           yFract="0.94690693"
                           z3="0.0937"
                           zFract="0.00556427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50846"
                           xFract="0.1287951"
                           y3="3.75225"
                           yFract="0.84819518"
                           z3="2.1763"
                           zFract="0.12923724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4048"
                           xFract="0.8616247"
                           y3="1.72603"
                           yFract="0.39016956"
                           z3="12.57033"
                           zFract="0.74647558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66924"
                           xFract="0.49745572"
                           y3="3.24213"
                           yFract="0.73288312"
                           z3="14.72658"
                           zFract="0.87452218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61712"
                           xFract="0.8913501"
                           y3="1.62128"
                           yFract="0.36649088"
                           z3="8.32159"
                           zFract="0.49416871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79271"
                           xFract="0.02527378"
                           y3="3.32867"
                           yFract="0.75244493"
                           z3="10.61768"
                           zFract="0.63051955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05176"
                           xFract="0.46579221"
                           y3="4.21079"
                           yFract="0.9518484"
                           z3="4.23493"
                           zFract="0.25148678"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62557"
                           xFract="0.72443075"
                           y3="0.12981"
                           yFract="0.02934433"
                           z3="6.30288"
                           zFract="0.37428978"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55671"
                           xFract="0.9232884"
                           y3="2.00849"
                           yFract="0.45401963"
                           z3="0.00074"
                           zFract="0.00004394"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.41474"
                           xFract="0.63713079"
                           y3="1.45463"
                           yFract="0.32881941"
                           z3="1.96334"
                           zFract="0.11659084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47928"
                           xFract="0.35037495"
                           y3="3.93011"
                           yFract="0.88840064"
                           z3="12.68431"
                           zFract="0.75324416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57275"
                           xFract="0.00007348"
                           y3="0.99268"
                           yFract="0.22439503"
                           z3="14.83191"
                           zFract="0.88077709"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23572"
                           xFract="0.37692877"
                           y3="3.74319"
                           yFract="0.84614745"
                           z3="8.36693"
                           zFract="0.49686118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11789"
                           xFract="0.54990387"
                           y3="1.19704"
                           yFract="0.27059117"
                           z3="10.39918"
                           zFract="0.61754417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30224"
                           xFract="0.47750405"
                           y3="1.96922"
                           yFract="0.44514216"
                           z3="4.23893"
                           zFract="0.25172432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47088"
                           xFract="0.77602589"
                           y3="2.58628"
                           yFract="0.58462873"
                           z3="6.23938"
                           zFract="0.3705189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36161"
                           xFract="0.92232663"
                           y3="4.06995"
                           yFract="0.92001207"
                           z3="0.13038"
                           zFract="0.00774248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04342"
                           xFract="0.61396283"
                           y3="3.62484"
                           yFract="0.81939474"
                           z3="2.23692"
                           zFract="0.1328371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75592"
                           xFract="0.35046474"
                           y3="1.79148"
                           yFract="0.40496394"
                           z3="12.62733"
                           zFract="0.74986047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10921"
                           xFract="0.95835997"
                           y3="3.09388"
                           yFract="0.69937177"
                           z3="14.73506"
                           zFract="0.87502576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05696"
                           xFract="0.38955396"
                           y3="1.61591"
                           yFract="0.36527643"
                           z3="8.33057"
                           zFract="0.49470198"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67097"
                           xFract="0.49539826"
                           y3="3.22093"
                           yFract="0.72809086"
                           z3="10.6270"
                           zFract="0.63107301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s3s6s14;s7s10;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14;s2s7s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.470">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42667"
                           xFract="0.95091825"
                           y3="4.21023"
                           yFract="0.95172236"
                           z3="4.16508"
                           zFract="0.24733881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06587"
                           xFract="0.23650469"
                           y3="0.24636"
                           yFract="0.05568987"
                           z3="6.18991"
                           zFract="0.36758118"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99367"
                           xFract="0.40110724"
                           y3="1.82775"
                           yFract="0.41316282"
                           z3="16.80183"
                           zFract="0.99775868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1248"
                           xFract="0.1541437"
                           y3="1.57996"
                           yFract="0.35714968"
                           z3="2.04778"
                           zFract="0.12160522"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02171"
                           xFract="0.84209092"
                           y3="3.94878"
                           yFract="0.89262154"
                           z3="12.70035"
                           zFract="0.75419668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8551"
                           xFract="0.46900789"
                           y3="0.93647"
                           yFract="0.2116893"
                           z3="14.75803"
                           zFract="0.8763898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39036"
                           xFract="0.9008944"
                           y3="3.83053"
                           yFract="0.86589123"
                           z3="8.51571"
                           zFract="0.50569632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45655"
                           xFract="0.99917291"
                           y3="1.12132"
                           yFract="0.25347519"
                           z3="10.62551"
                           zFract="0.63098453"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72559"
                           xFract="0.95243171"
                           y3="1.97383"
                           yFract="0.44618478"
                           z3="4.19904"
                           zFract="0.24935549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28333"
                           xFract="0.22280064"
                           y3="2.46199"
                           yFract="0.55653239"
                           z3="6.14348"
                           zFract="0.36482398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.11815"
                           xFract="0.4510774"
                           y3="4.19559"
                           yFract="0.94841243"
                           z3="0.10218"
                           zFract="0.00606785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49243"
                           xFract="0.13250059"
                           y3="3.75727"
                           yFract="0.84932996"
                           z3="2.17175"
                           zFract="0.12896705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40657"
                           xFract="0.86133374"
                           y3="1.72039"
                           yFract="0.38889464"
                           z3="12.56864"
                           zFract="0.74637522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6775"
                           xFract="0.49833129"
                           y3="3.23557"
                           yFract="0.73140023"
                           z3="14.72158"
                           zFract="0.87422526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62136"
                           xFract="0.89236098"
                           y3="1.62288"
                           yFract="0.36685257"
                           z3="8.3184"
                           zFract="0.49397927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78112"
                           xFract="0.02779361"
                           y3="3.33089"
                           yFract="0.75294676"
                           z3="10.6054"
                           zFract="0.62979032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06166"
                           xFract="0.46478546"
                           y3="4.21903"
                           yFract="0.95371105"
                           z3="4.23452"
                           zFract="0.25146243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61854"
                           xFract="0.72500082"
                           y3="0.14703"
                           yFract="0.03323691"
                           z3="6.29668"
                           zFract="0.3739216"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55376"
                           xFract="0.92260126"
                           y3="2.00752"
                           yFract="0.45380036"
                           z3="0.01022"
                           zFract="0.0006069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42422"
                           xFract="0.6391008"
                           y3="1.45564"
                           yFract="0.32904773"
                           z3="1.96796"
                           zFract="0.1168652"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48954"
                           xFract="0.34964472"
                           y3="3.94142"
                           yFract="0.89095726"
                           z3="12.68505"
                           zFract="0.75328811"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53896"
                           xFract="0.9987624"
                           y3="0.97495"
                           yFract="0.22038829"
                           z3="14.82539"
                           zFract="0.88038991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22273"
                           xFract="0.3790027"
                           y3="3.73904"
                           yFract="0.84520935"
                           z3="8.37912"
                           zFract="0.49758507"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1144"
                           xFract="0.54891323"
                           y3="1.19432"
                           yFract="0.26997631"
                           z3="10.39395"
                           zFract="0.61723359"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30682"
                           xFract="0.47863348"
                           y3="1.97128"
                           yFract="0.44560782"
                           z3="4.25362"
                           zFract="0.25259667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47078"
                           xFract="0.77588651"
                           y3="2.58522"
                           yFract="0.58438912"
                           z3="6.21806"
                           zFract="0.36925283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36258"
                           xFract="0.92191523"
                           y3="4.06463"
                           yFract="0.91880949"
                           z3="0.13145"
                           zFract="0.00780602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04732"
                           xFract="0.61377577"
                           y3="3.61643"
                           yFract="0.81749366"
                           z3="2.24014"
                           zFract="0.13302831"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74416"
                           xFract="0.3490984"
                           y3="1.79976"
                           yFract="0.40683563"
                           z3="12.62919"
                           zFract="0.74997092"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10932"
                           xFract="0.95719248"
                           y3="3.08336"
                           yFract="0.69699372"
                           z3="14.7447"
                           zFract="0.87559822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05658"
                           xFract="0.38972144"
                           y3="1.61805"
                           yFract="0.36576018"
                           z3="8.32501"
                           zFract="0.4943718"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66702"
                           xFract="0.49349248"
                           y3="3.21091"
                           yFract="0.72582584"
                           z3="10.62385"
                           zFract="0.63088595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s6s13;s7s10;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s5s6s13s14s22;s2s7s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.471">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42649"
                           xFract="0.95074512"
                           y3="4.20901"
                           yFract="0.95144658"
                           z3="4.16427"
                           zFract="0.24729071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06075"
                           xFract="0.23573859"
                           y3="0.24845"
                           yFract="0.05616232"
                           z3="6.19588"
                           zFract="0.3679357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98792"
                           xFract="0.39889316"
                           y3="1.81812"
                           yFract="0.41098596"
                           z3="16.80423"
                           zFract="0.9979012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11744"
                           xFract="0.1557179"
                           y3="1.58114"
                           yFract="0.35741642"
                           z3="2.05343"
                           zFract="0.12194074"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01146"
                           xFract="0.84084047"
                           y3="3.95547"
                           yFract="0.89413381"
                           z3="12.70404"
                           zFract="0.75441581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84846"
                           xFract="0.46624095"
                           y3="0.92349"
                           yFract="0.20875518"
                           z3="14.7502"
                           zFract="0.87592483"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38652"
                           xFract="0.89979567"
                           y3="3.82746"
                           yFract="0.86519725"
                           z3="8.5195"
                           zFract="0.50592138"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44951"
                           xFract="0.99862998"
                           y3="1.12871"
                           yFract="0.2551457"
                           z3="10.61563"
                           zFract="0.63039782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7246"
                           xFract="0.95269"
                           y3="1.97783"
                           yFract="0.44708898"
                           z3="4.20223"
                           zFract="0.24954493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.29214"
                           xFract="0.22251251"
                           y3="2.4747"
                           yFract="0.55940548"
                           z3="6.14541"
                           zFract="0.36493859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.10145"
                           xFract="0.45504065"
                           y3="4.20173"
                           yFract="0.94980038"
                           z3="0.1103"
                           zFract="0.00655005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47572"
                           xFract="0.13628157"
                           y3="3.76178"
                           yFract="0.85034945"
                           z3="2.16699"
                           zFract="0.12868438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40691"
                           xFract="0.86078996"
                           y3="1.71499"
                           yFract="0.38767397"
                           z3="12.56847"
                           zFract="0.74636513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6854"
                           xFract="0.499107"
                           y3="3.22875"
                           yFract="0.72985858"
                           z3="14.71706"
                           zFract="0.87395684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62539"
                           xFract="0.89330589"
                           y3="1.62426"
                           yFract="0.36716451"
                           z3="8.31532"
                           zFract="0.49379637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76939"
                           xFract="0.03040753"
                           y3="3.3337"
                           yFract="0.75358197"
                           z3="10.59317"
                           zFract="0.62906405"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07248"
                           xFract="0.46357036"
                           y3="4.22702"
                           yFract="0.95551718"
                           z3="4.23379"
                           zFract="0.25141908"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61162"
                           xFract="0.7257077"
                           y3="0.16527"
                           yFract="0.03736005"
                           z3="6.29105"
                           zFract="0.37358727"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55183"
                           xFract="0.92207311"
                           y3="2.00619"
                           yFract="0.45349971"
                           z3="0.01942"
                           zFract="0.00115324"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43357"
                           xFract="0.64104422"
                           y3="1.45664"
                           yFract="0.32927378"
                           z3="1.97415"
                           zFract="0.11723278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50058"
                           xFract="0.34886351"
                           y3="3.95363"
                           yFract="0.89371732"
                           z3="12.68567"
                           zFract="0.75332493"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54208"
                           xFract="0.99734664"
                           y3="0.95702"
                           yFract="0.21633522"
                           z3="14.81843"
                           zFract="0.87997659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20955"
                           xFract="0.38120877"
                           y3="3.73573"
                           yFract="0.84446113"
                           z3="8.39145"
                           zFract="0.49831727"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10998"
                           xFract="0.54762523"
                           y3="1.19058"
                           yFract="0.26913089"
                           z3="10.38928"
                           zFract="0.61695626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31013"
                           xFract="0.47949508"
                           y3="1.97317"
                           yFract="0.44603505"
                           z3="4.26756"
                           zFract="0.25342448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4696"
                           xFract="0.77542267"
                           y3="2.58316"
                           yFract="0.58392345"
                           z3="6.1977"
                           zFract="0.36804378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36299"
                           xFract="0.92145749"
                           y3="4.05987"
                           yFract="0.91773349"
                           z3="0.13208"
                           zFract="0.00784343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05208"
                           xFract="0.61379211"
                           y3="3.60833"
                           yFract="0.81566266"
                           z3="2.24258"
                           zFract="0.13317321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7330"
                           xFract="0.34775457"
                           y3="1.8072"
                           yFract="0.40851743"
                           z3="12.63136"
                           zFract="0.75009978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11027"
                           xFract="0.95622899"
                           y3="3.07319"
                           yFract="0.6946948"
                           z3="14.75415"
                           zFract="0.87615939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05596"
                           xFract="0.38986115"
                           y3="1.62036"
                           yFract="0.36628235"
                           z3="8.31885"
                           zFract="0.494006"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66391"
                           xFract="0.49181217"
                           y3="3.20143"
                           yFract="0.72368289"
                           z3="10.61994"
                           zFract="0.63065376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s5s6s13s14s22;s2s7s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.472">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42633"
                           xFract="0.95062112"
                           y3="4.20819"
                           yFract="0.95126122"
                           z3="4.16366"
                           zFract="0.24725449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05598"
                           xFract="0.23516421"
                           y3="0.25163"
                           yFract="0.05688115"
                           z3="6.20302"
                           zFract="0.3683597"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9822"
                           xFract="0.3967686"
                           y3="1.80923"
                           yFract="0.40897637"
                           z3="16.80645"
                           zFract="0.99803303"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1108"
                           xFract="0.15702117"
                           y3="1.58117"
                           yFract="0.3574232"
                           z3="2.0599"
                           zFract="0.12232496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00161"
                           xFract="0.83967963"
                           y3="3.96226"
                           yFract="0.89566869"
                           z3="12.70731"
                           zFract="0.75460999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84259"
                           xFract="0.46357953"
                           y3="0.91011"
                           yFract="0.20573063"
                           z3="14.74187"
                           zFract="0.87543016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38178"
                           xFract="0.89855806"
                           y3="3.82472"
                           yFract="0.86457787"
                           z3="8.52248"
                           zFract="0.50609835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4443"
                           xFract="0.99830402"
                           y3="1.13485"
                           yFract="0.25653364"
                           z3="10.60426"
                           zFract="0.62972262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72384"
                           xFract="0.95297976"
                           y3="1.98171"
                           yFract="0.44796605"
                           z3="4.20385"
                           zFract="0.24964113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.29927"
                           xFract="0.22254534"
                           y3="2.48734"
                           yFract="0.56226275"
                           z3="6.14888"
                           zFract="0.36514465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.08501"
                           xFract="0.45888631"
                           y3="4.20728"
                           yFract="0.95105496"
                           z3="0.11793"
                           zFract="0.00700315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45846"
                           xFract="0.14011144"
                           y3="3.76577"
                           yFract="0.85125139"
                           z3="2.16205"
                           zFract="0.12839102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40571"
                           xFract="0.85998879"
                           y3="1.70998"
                           yFract="0.38654146"
                           z3="12.5698"
                           zFract="0.74644411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69282"
                           xFract="0.49975597"
                           y3="3.22164"
                           yFract="0.72825136"
                           z3="14.71308"
                           zFract="0.8737205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62916"
                           xFract="0.89418068"
                           y3="1.62547"
                           yFract="0.36743804"
                           z3="8.31233"
                           zFract="0.49361881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75769"
                           xFract="0.03307887"
                           y3="3.33707"
                           yFract="0.75434376"
                           z3="10.58114"
                           zFract="0.62834967"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08412"
                           xFract="0.46215743"
                           y3="4.23468"
                           yFract="0.95724872"
                           z3="4.23271"
                           zFract="0.25135495"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60487"
                           xFract="0.72654733"
                           y3="0.18439"
                           yFract="0.04168213"
                           z3="6.28602"
                           zFract="0.37328856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55103"
                           xFract="0.92172548"
                           y3="2.0045"
                           yFract="0.45311769"
                           z3="0.02825"
                           zFract="0.0016776"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44275"
                           xFract="0.64295324"
                           y3="1.45763"
                           yFract="0.32949757"
                           z3="1.98197"
                           zFract="0.11769717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51238"
                           xFract="0.34802282"
                           y3="3.96663"
                           yFract="0.89665597"
                           z3="12.68612"
                           zFract="0.75335165"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5447"
                           xFract="0.99582736"
                           y3="0.93904"
                           yFract="0.21227085"
                           z3="14.81118"
                           zFract="0.87954606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19631"
                           xFract="0.38353057"
                           y3="3.73334"
                           yFract="0.84392087"
                           z3="8.40379"
                           zFract="0.49905007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10462"
                           xFract="0.54604132"
                           y3="1.18585"
                           yFract="0.26806167"
                           z3="10.38519"
                           zFract="0.61671338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31196"
                           xFract="0.48004547"
                           y3="1.97487"
                           yFract="0.44641934"
                           z3="4.28052"
                           zFract="0.2541941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46727"
                           xFract="0.77463651"
                           y3="2.58024"
                           yFract="0.58326339"
                           z3="6.17865"
                           zFract="0.36691251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.3629"
                           xFract="0.92096517"
                           y3="4.05567"
                           yFract="0.91678408"
                           z3="0.1323"
                           zFract="0.00785649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05776"
                           xFract="0.61403376"
                           y3="3.60063"
                           yFract="0.81392207"
                           z3="2.24429"
                           zFract="0.13327476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72249"
                           xFract="0.34644192"
                           y3="1.81379"
                           yFract="0.4100071"
                           z3="12.63378"
                           zFract="0.75024349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11212"
                           xFract="0.95547786"
                           y3="3.06334"
                           yFract="0.69246821"
                           z3="14.7633"
                           zFract="0.87670276"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05514"
                           xFract="0.38997415"
                           y3="1.62278"
                           yFract="0.36682939"
                           z3="8.31209"
                           zFract="0.49360456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66177"
                           xFract="0.49039296"
                           y3="3.19258"
                           yFract="0.72168235"
                           z3="10.61539"
                           zFract="0.63038356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s5s6s13s14s22;s2s7s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.473">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42618"
                           xFract="0.95055106"
                           y3="4.20783"
                           yFract="0.95117984"
                           z3="4.16323"
                           zFract="0.24722895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05151"
                           xFract="0.23477289"
                           y3="0.25591"
                           yFract="0.05784865"
                           z3="6.21132"
                           zFract="0.36885259"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9766"
                           xFract="0.39475455"
                           y3="1.80111"
                           yFract="0.40714084"
                           z3="16.80843"
                           zFract="0.99815061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10488"
                           xFract="0.15804447"
                           y3="1.57997"
                           yFract="0.35715194"
                           z3="2.06721"
                           zFract="0.12275905"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99225"
                           xFract="0.83861584"
                           y3="3.96906"
                           yFract="0.89720582"
                           z3="12.71008"
                           zFract="0.75477449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83756"
                           xFract="0.46104413"
                           y3="0.89639"
                           yFract="0.20262922"
                           z3="14.73315"
                           zFract="0.87491233"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3762"
                           xFract="0.89719556"
                           y3="3.82233"
                           yFract="0.86403761"
                           z3="8.52456"
                           zFract="0.50622186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44094"
                           xFract="0.99818425"
                           y3="1.13961"
                           yFract="0.25760964"
                           z3="10.5915"
                           zFract="0.62896488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72338"
                           xFract="0.95330677"
                           y3="1.9854"
                           yFract="0.44880018"
                           z3="4.20382"
                           zFract="0.24963935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30464"
                           xFract="0.22291707"
                           y3="2.49993"
                           yFract="0.56510871"
                           z3="6.15392"
                           zFract="0.36544395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.06894"
                           xFract="0.46258607"
                           y3="4.21218"
                           yFract="0.9521626"
                           z3="0.12497"
                           zFract="0.00742121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4408"
                           xFract="0.14395858"
                           y3="3.76922"
                           yFract="0.85203126"
                           z3="2.15697"
                           zFract="0.12808935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40292"
                           xFract="0.85893286"
                           y3="1.70547"
                           yFract="0.38552197"
                           z3="12.57256"
                           zFract="0.74660801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69964"
                           xFract="0.50025244"
                           y3="3.21422"
                           yFract="0.72657407"
                           z3="14.70971"
                           zFract="0.87352037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63261"
                           xFract="0.89497588"
                           y3="1.62653"
                           yFract="0.36767765"
                           z3="8.30939"
                           zFract="0.49344422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74613"
                           xFract="0.03578497"
                           y3="3.34099"
                           yFract="0.75522987"
                           z3="10.56945"
                           zFract="0.62765547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09646"
                           xFract="0.46056451"
                           y3="4.24196"
                           yFract="0.95889436"
                           z3="4.23126"
                           zFract="0.25126884"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59836"
                           xFract="0.72751758"
                           y3="0.20425"
                           yFract="0.04617147"
                           z3="6.28158"
                           zFract="0.3730249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55145"
                           xFract="0.92157826"
                           y3="2.00247"
                           yFract="0.45265881"
                           z3="0.0366"
                           zFract="0.00217345"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45172"
                           xFract="0.64482227"
                           y3="1.45863"
                           yFract="0.32972362"
                           z3="1.99146"
                           zFract="0.11826072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52491"
                           xFract="0.34711381"
                           y3="3.98029"
                           yFract="0.89974381"
                           z3="12.68634"
                           zFract="0.75336471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54676"
                           xFract="0.99420861"
                           y3="0.92115"
                           yFract="0.20822681"
                           z3="14.80375"
                           zFract="0.87910484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18314"
                           xFract="0.38595281"
                           y3="3.73196"
                           yFract="0.84360892"
                           z3="8.41604"
                           zFract="0.49977752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09836"
                           xFract="0.54417385"
                           y3="1.18017"
                           yFract="0.2667777"
                           z3="10.38172"
                           zFract="0.61650732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31214"
                           xFract="0.48024912"
                           y3="1.97636"
                           yFract="0.44675615"
                           z3="4.29229"
                           zFract="0.25489304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46377"
                           xFract="0.77354557"
                           y3="2.57665"
                           yFract="0.58245187"
                           z3="6.16124"
                           zFract="0.36587864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36236"
                           xFract="0.92044691"
                           y3="4.05202"
                           yFract="0.915959"
                           z3="0.13212"
                           zFract="0.0078458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06441"
                           xFract="0.61451616"
                           y3="3.59338"
                           yFract="0.81228321"
                           z3="2.24533"
                           zFract="0.13333652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71268"
                           xFract="0.34516684"
                           y3="1.8195"
                           yFract="0.41129784"
                           z3="12.63643"
                           zFract="0.75040086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11488"
                           xFract="0.95493539"
                           y3="3.05376"
                           yFract="0.69030265"
                           z3="14.77207"
                           zFract="0.87722355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05417"
                           xFract="0.39006456"
                           y3="1.62526"
                           yFract="0.36739"
                           z3="8.30475"
                           zFract="0.49316868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66073"
                           xFract="0.48926821"
                           y3="3.18443"
                           yFract="0.71984004"
                           z3="10.61033"
                           zFract="0.63008308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s14s21;s5s6s13s14s22;s2s7s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.474">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42601"
                           xFract="0.95053022"
                           y3="4.20794"
                           yFract="0.9512047"
                           z3="4.16295"
                           zFract="0.24721233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04728"
                           xFract="0.2345461"
                           y3="0.26123"
                           yFract="0.05905123"
                           z3="6.22075"
                           zFract="0.36941258"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97119"
                           xFract="0.39286699"
                           y3="1.79378"
                           yFract="0.4054839"
                           z3="16.81013"
                           zFract="0.99825156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09972"
                           xFract="0.15877318"
                           y3="1.57748"
                           yFract="0.35658908"
                           z3="2.07537"
                           zFract="0.12324362"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98343"
                           xFract="0.83764647"
                           y3="3.97576"
                           yFract="0.89872035"
                           z3="12.71224"
                           zFract="0.75490276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83342"
                           xFract="0.45865357"
                           y3="0.88241"
                           yFract="0.19946904"
                           z3="14.72419"
                           zFract="0.87438025"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36984"
                           xFract="0.89572106"
                           y3="3.8203"
                           yFract="0.86357873"
                           z3="8.52565"
                           zFract="0.50628659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43942"
                           xFract="0.99826306"
                           y3="1.14294"
                           yFract="0.25836238"
                           z3="10.57747"
                           zFract="0.62813173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72331"
                           xFract="0.95368752"
                           y3="1.98889"
                           yFract="0.44958909"
                           z3="4.2021"
                           zFract="0.24953721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30817"
                           xFract="0.22364448"
                           y3="2.51248"
                           yFract="0.56794564"
                           z3="6.16052"
                           zFract="0.36583588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05333"
                           xFract="0.4661178"
                           y3="4.21639"
                           yFract="0.95311428"
                           z3="0.13132"
                           zFract="0.0077983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42286"
                           xFract="0.14779724"
                           y3="3.77211"
                           yFract="0.85268455"
                           z3="2.15179"
                           zFract="0.12778174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39849"
                           xFract="0.8576237"
                           y3="1.70156"
                           yFract="0.38463812"
                           z3="12.57665"
                           zFract="0.74685089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70577"
                           xFract="0.50057427"
                           y3="3.20645"
                           yFract="0.72481767"
                           z3="14.70699"
                           zFract="0.87335885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6357"
                           xFract="0.89569042"
                           y3="1.6275"
                           yFract="0.36789692"
                           z3="8.30651"
                           zFract="0.4932732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73485"
                           xFract="0.03849051"
                           y3="3.34539"
                           yFract="0.7562245"
                           z3="10.5582"
                           zFract="0.6269874"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10937"
                           xFract="0.45880915"
                           y3="4.24879"
                           yFract="0.96043828"
                           z3="4.22942"
                           zFract="0.25115958"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59214"
                           xFract="0.72861355"
                           y3="0.22472"
                           yFract="0.05079871"
                           z3="6.27774"
                           zFract="0.37279687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55314"
                           xFract="0.92164463"
                           y3="2.00013"
                           yFract="0.45212985"
                           z3="0.04445"
                           zFract="0.00263962"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46045"
                           xFract="0.64664658"
                           y3="1.45965"
                           yFract="0.32995419"
                           z3="2.00263"
                           zFract="0.11892404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53813"
                           xFract="0.34612962"
                           y3="3.99448"
                           yFract="0.90295145"
                           z3="12.68623"
                           zFract="0.75335818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54818"
                           xFract="0.99248718"
                           y3="0.90346"
                           yFract="0.20422799"
                           z3="14.79624"
                           zFract="0.87865886"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17016"
                           xFract="0.38846106"
                           y3="3.73167"
                           yFract="0.84354337"
                           z3="8.42806"
                           zFract="0.50049132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09126"
                           xFract="0.54204248"
                           y3="1.17361"
                           yFract="0.26529482"
                           z3="10.37887"
                           zFract="0.61633808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31046"
                           xFract="0.48006377"
                           y3="1.97763"
                           yFract="0.44704324"
                           z3="4.30264"
                           zFract="0.25550767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45911"
                           xFract="0.77217103"
                           y3="2.57256"
                           yFract="0.58152732"
                           z3="6.14578"
                           zFract="0.36496056"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36144"
                           xFract="0.9199153"
                           y3="4.04891"
                           yFract="0.91525598"
                           z3="0.13157"
                           zFract="0.00781314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07208"
                           xFract="0.61525589"
                           y3="3.58664"
                           yFract="0.81075964"
                           z3="2.24576"
                           zFract="0.13336205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70359"
                           xFract="0.34393664"
                           y3="1.82436"
                           yFract="0.41239644"
                           z3="12.63926"
                           zFract="0.75056892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11857"
                           xFract="0.95459985"
                           y3="3.0444"
                           yFract="0.68818682"
                           z3="14.78039"
                           zFract="0.87771763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05309"
                           xFract="0.39013457"
                           y3="1.62775"
                           yFract="0.36795286"
                           z3="8.29686"
                           zFract="0.49270014"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66089"
                           xFract="0.48846428"
                           y3="3.17704"
                           yFract="0.71816953"
                           z3="10.60488"
                           zFract="0.62975944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s7s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.475">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42582"
                           xFract="0.9505631"
                           y3="4.20856"
                           yFract="0.95134485"
                           z3="4.1628"
                           zFract="0.24720342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04322"
                           xFract="0.23446562"
                           y3="0.26755"
                           yFract="0.06047987"
                           z3="6.23124"
                           zFract="0.37003551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96607"
                           xFract="0.39112323"
                           y3="1.78722"
                           yFract="0.40400101"
                           z3="16.81152"
                           zFract="0.99833411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09528"
                           xFract="0.15920836"
                           y3="1.57364"
                           yFract="0.35572105"
                           z3="2.08437"
                           zFract="0.12377808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9752"
                           xFract="0.83676659"
                           y3="3.98223"
                           yFract="0.90018289"
                           z3="12.71369"
                           zFract="0.75498886"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8302"
                           xFract="0.45642504"
                           y3="0.86827"
                           yFract="0.1962727"
                           z3="14.71514"
                           zFract="0.87384283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36279"
                           xFract="0.89415555"
                           y3="3.81866"
                           yFract="0.86320801"
                           z3="8.52569"
                           zFract="0.50628897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43967"
                           xFract="0.99851883"
                           y3="1.14477"
                           yFract="0.25877606"
                           z3="10.56232"
                           zFract="0.62723206"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7237"
                           xFract="0.95413346"
                           y3="1.99216"
                           yFract="0.45032827"
                           z3="4.1987"
                           zFract="0.2493353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30986"
                           xFract="0.22472646"
                           y3="2.52498"
                           yFract="0.57077126"
                           z3="6.16862"
                           zFract="0.36631689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.03831"
                           xFract="0.46945264"
                           y3="4.21988"
                           yFract="0.9539032"
                           z3="0.1369"
                           zFract="0.00812966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.40479"
                           xFract="0.15159467"
                           y3="3.77441"
                           yFract="0.85320447"
                           z3="2.14651"
                           zFract="0.1274682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39242"
                           xFract="0.85607259"
                           y3="1.69835"
                           yFract="0.3839125"
                           z3="12.58194"
                           zFract="0.74716503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71113"
                           xFract="0.50070468"
                           y3="3.19832"
                           yFract="0.72297988"
                           z3="14.70495"
                           zFract="0.8732377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63836"
                           xFract="0.89631627"
                           y3="1.62843"
                           yFract="0.36810715"
                           z3="8.30367"
                           zFract="0.49310455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72397"
                           xFract="0.04116634"
                           y3="3.35022"
                           yFract="0.75731632"
                           z3="10.5475"
                           zFract="0.62635199"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12273"
                           xFract="0.45691031"
                           y3="4.25513"
                           yFract="0.96187143"
                           z3="4.22719"
                           zFract="0.25102715"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58623"
                           xFract="0.72982332"
                           y3="0.24566"
                           yFract="0.0555322"
                           z3="6.27444"
                           zFract="0.3726009"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55614"
                           xFract="0.92193354"
                           y3="1.99749"
                           yFract="0.45153308"
                           z3="0.05173"
                           zFract="0.00307193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4689"
                           xFract="0.64841834"
                           y3="1.46069"
                           yFract="0.33018929"
                           z3="2.01544"
                           zFract="0.11968475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55197"
                           xFract="0.34506475"
                           y3="4.00903"
                           yFract="0.90624047"
                           z3="12.68571"
                           zFract="0.7533273"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54894"
                           xFract="0.99067611"
                           y3="0.88612"
                           yFract="0.20030829"
                           z3="14.78878"
                           zFract="0.87821586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15751"
                           xFract="0.39103582"
                           y3="3.73254"
                           yFract="0.84374004"
                           z3="8.43974"
                           zFract="0.50118492"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08339"
                           xFract="0.53966655"
                           y3="1.16622"
                           yFract="0.26362431"
                           z3="10.37667"
                           zFract="0.61620743"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30677"
                           xFract="0.47946008"
                           y3="1.97868"
                           yFract="0.44728059"
                           z3="4.31136"
                           zFract="0.2560255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45337"
                           xFract="0.77055003"
                           y3="2.56816"
                           yFract="0.5805327"
                           z3="6.13258"
                           zFract="0.36417669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36023"
                           xFract="0.91938343"
                           y3="4.0463"
                           yFract="0.91466599"
                           z3="0.13068"
                           zFract="0.00776029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08082"
                           xFract="0.61626725"
                           y3="3.58045"
                           yFract="0.80936039"
                           z3="2.24564"
                           zFract="0.13335493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69519"
                           xFract="0.3427477"
                           y3="1.82839"
                           yFract="0.41330742"
                           z3="12.6422"
                           zFract="0.75074351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12318"
                           xFract="0.95446589"
                           y3="3.03523"
                           yFract="0.68611395"
                           z3="14.78819"
                           zFract="0.87818082"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05197"
                           xFract="0.39019222"
                           y3="1.6302"
                           yFract="0.36850668"
                           z3="8.28847"
                           zFract="0.49220191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66237"
                           xFract="0.48801031"
                           y3="3.17046"
                           yFract="0.71668213"
                           z3="10.5992"
                           zFract="0.62942214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s17s20;s1s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.476">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42559"
                           xFract="0.95064805"
                           y3="4.20971"
                           yFract="0.95160481"
                           z3="4.16277"
                           zFract="0.24720164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03928"
                           xFract="0.23451147"
                           y3="0.27478"
                           yFract="0.0621142"
                           z3="6.24273"
                           zFract="0.37071783"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96133"
                           xFract="0.38954202"
                           y3="1.78144"
                           yFract="0.40269444"
                           z3="16.81258"
                           zFract="0.99839706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09156"
                           xFract="0.15934887"
                           y3="1.56844"
                           yFract="0.35454559"
                           z3="2.09418"
                           zFract="0.12436064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96761"
                           xFract="0.83597584"
                           y3="3.98838"
                           yFract="0.9015731"
                           z3="12.71434"
                           zFract="0.75502746"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82795"
                           xFract="0.45437735"
                           y3="0.85405"
                           yFract="0.19305827"
                           z3="14.70618"
                           zFract="0.87331075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35512"
                           xFract="0.8925105"
                           y3="3.81739"
                           yFract="0.86292092"
                           z3="8.52462"
                           zFract="0.50622543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44163"
                           xFract="0.99893983"
                           y3="1.1451"
                           yFract="0.25885065"
                           z3="10.54624"
                           zFract="0.62627717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7246"
                           xFract="0.95465551"
                           y3="1.99522"
                           yFract="0.45101999"
                           z3="4.19369"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30974"
                           xFract="0.22615824"
                           y3="2.53744"
                           yFract="0.57358784"
                           z3="6.17814"
                           zFract="0.36688223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.02398"
                           xFract="0.47256764"
                           y3="4.22262"
                           yFract="0.95452257"
                           z3="0.14163"
                           zFract="0.00841055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38673"
                           xFract="0.15532233"
                           y3="3.77611"
                           yFract="0.85358876"
                           z3="2.14115"
                           zFract="0.1271499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38473"
                           xFract="0.85429477"
                           y3="1.69594"
                           yFract="0.38336771"
                           z3="12.58827"
                           zFract="0.74754093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71565"
                           xFract="0.5006243"
                           y3="3.18978"
                           yFract="0.72104942"
                           z3="14.70363"
                           zFract="0.87315932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64054"
                           xFract="0.89685154"
                           y3="1.62939"
                           yFract="0.36832415"
                           z3="8.30086"
                           zFract="0.49293768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7136"
                           xFract="0.04378189"
                           y3="3.3554"
                           yFract="0.75848726"
                           z3="10.53744"
                           zFract="0.62575459"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.13639"
                           xFract="0.45488945"
                           y3="4.26091"
                           yFract="0.963178"
                           z3="4.22461"
                           zFract="0.25087394"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58069"
                           xFract="0.73114509"
                           y3="0.26695"
                           yFract="0.0603448"
                           z3="6.27166"
                           zFract="0.37243581"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56046"
                           xFract="0.92245147"
                           y3="1.99459"
                           yFract="0.45087754"
                           z3="0.05846"
                           zFract="0.00347158"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47706"
                           xFract="0.65013672"
                           y3="1.46176"
                           yFract="0.33043116"
                           z3="2.02984"
                           zFract="0.12053987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56639"
                           xFract="0.34390668"
                           y3="4.02376"
                           yFract="0.90957018"
                           z3="12.6847"
                           zFract="0.75326732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54901"
                           xFract="0.98878308"
                           y3="0.86925"
                           yFract="0.19649483"
                           z3="14.78147"
                           zFract="0.87778176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14534"
                           xFract="0.3936545"
                           y3="3.73463"
                           yFract="0.84421249"
                           z3="8.45095"
                           zFract="0.50185061"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07485"
                           xFract="0.53707244"
                           y3="1.15806"
                           yFract="0.26177974"
                           z3="10.37513"
                           zFract="0.61611598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30091"
                           xFract="0.47840445"
                           y3="1.97949"
                           yFract="0.44746369"
                           z3="4.31825"
                           zFract="0.25643465"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44664"
                           xFract="0.76872392"
                           y3="2.56366"
                           yFract="0.57951548"
                           z3="6.12189"
                           zFract="0.36354188"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35883"
                           xFract="0.91886975"
                           y3="4.04418"
                           yFract="0.91418677"
                           z3="0.12946"
                           zFract="0.00768784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09062"
                           xFract="0.61755167"
                           y3="3.57484"
                           yFract="0.80809225"
                           z3="2.24503"
                           zFract="0.1333187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68747"
                           xFract="0.3416026"
                           y3="1.83163"
                           yFract="0.41403982"
                           z3="12.64519"
                           zFract="0.75092106"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12873"
                           xFract="0.95453063"
                           y3="3.02619"
                           yFract="0.68407046"
                           z3="14.79541"
                           zFract="0.87860958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05084"
                           xFract="0.39024114"
                           y3="1.63259"
                           yFract="0.36904694"
                           z3="8.27965"
                           zFract="0.49167815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66528"
                           xFract="0.48793009"
                           y3="3.16471"
                           yFract="0.71538234"
                           z3="10.59344"
                           zFract="0.62908009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.477">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42529"
                           xFract="0.95077694"
                           y3="4.21137"
                           yFract="0.95198005"
                           z3="4.16287"
                           zFract="0.24720758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03539"
                           xFract="0.23465867"
                           y3="0.28282"
                           yFract="0.06393164"
                           z3="6.25512"
                           zFract="0.3714536"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95705"
                           xFract="0.38813789"
                           y3="1.77643"
                           yFract="0.40156193"
                           z3="16.81331"
                           zFract="0.99844041"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0885"
                           xFract="0.15920421"
                           y3="1.56186"
                           yFract="0.35305819"
                           z3="2.10475"
                           zFract="0.12498832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96065"
                           xFract="0.83525869"
                           y3="3.99409"
                           yFract="0.90286384"
                           z3="12.7141"
                           zFract="0.75501321"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82667"
                           xFract="0.4525252"
                           y3="0.83988"
                           yFract="0.18985514"
                           z3="14.69747"
                           zFract="0.87279351"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.34694"
                           xFract="0.89081081"
                           y3="3.81652"
                           yFract="0.86272426"
                           z3="8.5224"
                           zFract="0.5060936"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44519"
                           xFract="0.99950112"
                           y3="1.1439"
                           yFract="0.25857939"
                           z3="10.52941"
                           zFract="0.62527773"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72605"
                           xFract="0.95526262"
                           y3="1.99808"
                           yFract="0.45166649"
                           z3="4.1872"
                           zFract="0.24865239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30788"
                           xFract="0.22792953"
                           y3="2.54989"
                           yFract="0.57640216"
                           z3="6.18899"
                           zFract="0.36752654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.01046"
                           xFract="0.4754393"
                           y3="4.22461"
                           yFract="0.95497242"
                           z3="0.14542"
                           zFract="0.00863561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.36883"
                           xFract="0.15894745"
                           y3="3.77718"
                           yFract="0.85383064"
                           z3="2.13572"
                           zFract="0.12682744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37547"
                           xFract="0.8523068"
                           y3="1.69439"
                           yFract="0.38301734"
                           z3="12.59546"
                           zFract="0.7479679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71928"
                           xFract="0.50032109"
                           y3="3.18081"
                           yFract="0.71902175"
                           z3="14.70304"
                           zFract="0.87312428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64219"
                           xFract="0.89729549"
                           y3="1.63046"
                           yFract="0.36856603"
                           z3="8.29811"
                           zFract="0.49277437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70385"
                           xFract="0.04630207"
                           y3="3.36081"
                           yFract="0.75971019"
                           z3="10.52808"
                           zFract="0.62519875"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15022"
                           xFract="0.45276975"
                           y3="4.26611"
                           yFract="0.96435345"
                           z3="4.22172"
                           zFract="0.25070232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57555"
                           xFract="0.73256777"
                           y3="0.28844"
                           yFract="0.06520261"
                           z3="6.26934"
                           zFract="0.37229804"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56609"
                           xFract="0.92319985"
                           y3="1.99146"
                           yFract="0.45017"
                           z3="0.06465"
                           zFract="0.00383917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48489"
                           xFract="0.65179389"
                           y3="1.46286"
                           yFract="0.33067982"
                           z3="2.04572"
                           zFract="0.12148289"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5813"
                           xFract="0.34265043"
                           y3="4.03847"
                           yFract="0.91289537"
                           z3="12.68307"
                           zFract="0.75317053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54836"
                           xFract="0.98681691"
                           y3="0.85298"
                           yFract="0.192817"
                           z3="14.77442"
                           zFract="0.87736311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1338"
                           xFract="0.39629452"
                           y3="3.7380"
                           yFract="0.84497428"
                           z3="8.46155"
                           zFract="0.50248008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06575"
                           xFract="0.53429297"
                           y3="1.14923"
                           yFract="0.25978371"
                           z3="10.37426"
                           zFract="0.61606432"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29278"
                           xFract="0.47687843"
                           y3="1.98007"
                           yFract="0.44759479"
                           z3="4.32315"
                           zFract="0.25672563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43905"
                           xFract="0.7667385"
                           y3="2.55924"
                           yFract="0.57851633"
                           z3="6.11395"
                           zFract="0.36307037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35734"
                           xFract="0.91838591"
                           y3="4.04248"
                           yFract="0.91380248"
                           z3="0.12793"
                           zFract="0.00759699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10151"
                           xFract="0.61911617"
                           y3="3.56982"
                           yFract="0.80695749"
                           z3="2.24398"
                           zFract="0.13325635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68038"
                           xFract="0.34049832"
                           y3="1.83414"
                           yFract="0.41460721"
                           z3="12.64817"
                           zFract="0.75109803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13518"
                           xFract="0.95478513"
                           y3="3.01727"
                           yFract="0.6820541"
                           z3="14.80199"
                           zFract="0.87900032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04975"
                           xFract="0.39028658"
                           y3="1.63488"
                           yFract="0.3695646"
                           z3="8.2705"
                           zFract="0.49113478"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66968"
                           xFract="0.48823989"
                           y3="3.15983"
                           yFract="0.71427922"
                           z3="10.58776"
                           zFract="0.62874279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s8;s3s5s6;s7s8;;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.478">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42491"
                           xFract="0.95094669"
                           y3="4.21353"
                           yFract="0.95246832"
                           z3="4.16311"
                           zFract="0.24722183"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03151"
                           xFract="0.23488468"
                           y3="0.29154"
                           yFract="0.0659028"
                           z3="6.26827"
                           zFract="0.3722345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95333"
                           xFract="0.38692816"
                           y3="1.77217"
                           yFract="0.40059896"
                           z3="16.81372"
                           zFract="0.99846475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08604"
                           xFract="0.15878724"
                           y3="1.55391"
                           yFract="0.35126109"
                           z3="2.1160"
                           zFract="0.12565639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95434"
                           xFract="0.83461115"
                           y3="3.99929"
                           yFract="0.9040393"
                           z3="12.71289"
                           zFract="0.75494136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8264"
                           xFract="0.45089"
                           y3="0.82588"
                           yFract="0.18669045"
                           z3="14.68921"
                           zFract="0.872303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33836"
                           xFract="0.88907802"
                           y3="3.81605"
                           yFract="0.86261801"
                           z3="8.51901"
                           zFract="0.50589228"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.65793"
                           xFract="0.00018585"
                           y3="1.14121"
                           yFract="0.25797019"
                           z3="10.51205"
                           zFract="0.62424683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72806"
                           xFract="0.95596127"
                           y3="2.00078"
                           yFract="0.45227682"
                           z3="4.17939"
                           zFract="0.2481886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30435"
                           xFract="0.23002661"
                           y3="2.56233"
                           yFract="0.57921422"
                           z3="6.20103"
                           zFract="0.36824152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00211"
                           xFract="0.47804134"
                           y3="4.22586"
                           yFract="0.95525498"
                           z3="0.14822"
                           zFract="0.00880189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.35123"
                           xFract="0.16243925"
                           y3="3.77759"
                           yFract="0.85392332"
                           z3="2.13023"
                           zFract="0.12650143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36472"
                           xFract="0.85013225"
                           y3="1.69377"
                           yFract="0.38287718"
                           z3="12.60332"
                           zFract="0.74843466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72197"
                           xFract="0.49978413"
                           y3="3.1714"
                           yFract="0.71689463"
                           z3="14.7032"
                           zFract="0.87313378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64327"
                           xFract="0.89764707"
                           y3="1.6317"
                           yFract="0.36884633"
                           z3="8.2954"
                           zFract="0.49261344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69481"
                           xFract="0.04869907"
                           y3="3.36636"
                           yFract="0.76096477"
                           z3="10.51948"
                           zFract="0.62468805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.16406"
                           xFract="0.45057689"
                           y3="4.27068"
                           yFract="0.9653865"
                           z3="4.21856"
                           zFract="0.25051467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57083"
                           xFract="0.73407719"
                           y3="0.30997"
                           yFract="0.07006946"
                           z3="6.26739"
                           zFract="0.37218224"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.5730"
                           xFract="0.92417735"
                           y3="1.98814"
                           yFract="0.44941952"
                           z3="0.07032"
                           zFract="0.00417588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49239"
                           xFract="0.65338984"
                           y3="1.46399"
                           yFract="0.33093526"
                           z3="2.06295"
                           zFract="0.12250608"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59662"
                           xFract="0.34128905"
                           y3="4.05296"
                           yFract="0.91617083"
                           z3="12.68072"
                           zFract="0.75303097"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5470"
                           xFract="0.98479087"
                           y3="0.83741"
                           yFract="0.1892974"
                           z3="14.76774"
                           zFract="0.87696642"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12304"
                           xFract="0.39892991"
                           y3="3.74268"
                           yFract="0.84603219"
                           z3="8.47141"
                           zFract="0.50306561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05621"
                           xFract="0.5313618"
                           y3="1.13982"
                           yFract="0.25765658"
                           z3="10.37407"
                           zFract="0.61605304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28231"
                           xFract="0.47487173"
                           y3="1.98045"
                           yFract="0.44768069"
                           z3="4.32592"
                           zFract="0.25689013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43075"
                           xFract="0.76464346"
                           y3="2.55508"
                           yFract="0.57757596"
                           z3="6.10889"
                           zFract="0.36276989"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.3559"
                           xFract="0.91795595"
                           y3="4.04117"
                           yFract="0.91350636"
                           z3="0.12611"
                           zFract="0.00748891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11343"
                           xFract="0.62095011"
                           y3="3.5654"
                           yFract="0.80595835"
                           z3="2.24256"
                           zFract="0.13317202"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67388"
                           xFract="0.33943382"
                           y3="1.83598"
                           yFract="0.41502314"
                           z3="12.65107"
                           zFract="0.75127024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1425"
                           xFract="0.95521899"
                           y3="3.00843"
                           yFract="0.68005582"
                           z3="14.80789"
                           zFract="0.87935069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04874"
                           xFract="0.39033751"
                           y3="1.63708"
                           yFract="0.37006191"
                           z3="8.26112"
                           zFract="0.49057776"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67566"
                           xFract="0.48895846"
                           y3="3.15583"
                           yFract="0.71337502"
                           z3="10.58232"
                           zFract="0.62841974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;;s3s5s6;s7;s8;s1s10s12;s2s15;;s4s9s19;s5s14s16;s13;s7s10s16;s13s15;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.479">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42442"
                           xFract="0.95114802"
                           y3="4.21616"
                           yFract="0.95306283"
                           z3="4.16354"
                           zFract="0.24724736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0276"
                           xFract="0.23516698"
                           y3="0.30081"
                           yFract="0.06799828"
                           z3="6.28204"
                           zFract="0.37305222"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95027"
                           xFract="0.38593127"
                           y3="1.76865"
                           yFract="0.39980326"
                           z3="16.81384"
                           zFract="0.99847188"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08412"
                           xFract="0.15811198"
                           y3="1.54461"
                           yFract="0.34915883"
                           z3="2.12783"
                           zFract="0.12635891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94865"
                           xFract="0.83401377"
                           y3="4.00386"
                           yFract="0.90507235"
                           z3="12.71064"
                           zFract="0.75480774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82712"
                           xFract="0.44948137"
                           y3="0.81217"
                           yFract="0.1835913"
                           z3="14.68159"
                           zFract="0.8718505"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3295"
                           xFract="0.88733338"
                           y3="3.81596"
                           yFract="0.86259767"
                           z3="8.51445"
                           zFract="0.50562149"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.65151"
                           xFract="0.00097248"
                           y3="1.13705"
                           yFract="0.25702983"
                           z3="10.49438"
                           zFract="0.62319752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73058"
                           xFract="0.9567462"
                           y3="2.00336"
                           yFract="0.45286003"
                           z3="4.1705"
                           zFract="0.24766068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.2993"
                           xFract="0.23242125"
                           y3="2.57477"
                           yFract="0.58202628"
                           z3="6.2141"
                           zFract="0.36901767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01364"
                           xFract="0.48035841"
                           y3="4.22639"
                           yFract="0.95537479"
                           z3="0.14998"
                           zFract="0.0089064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33408"
                           xFract="0.16576723"
                           y3="3.77733"
                           yFract="0.85386455"
                           z3="2.12467"
                           zFract="0.12617125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35256"
                           xFract="0.84779244"
                           y3="1.69413"
                           yFract="0.38295856"
                           z3="12.61168"
                           zFract="0.74893111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72371"
                           xFract="0.49900808"
                           y3="3.16152"
                           yFract="0.71466125"
                           z3="14.70409"
                           zFract="0.87318663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64374"
                           xFract="0.89790862"
                           y3="1.6332"
                           yFract="0.3691854"
                           z3="8.29278"
                           zFract="0.49245786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68659"
                           xFract="0.05093329"
                           y3="3.37189"
                           yFract="0.76221483"
                           z3="10.51168"
                           zFract="0.62422486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17775"
                           xFract="0.44833993"
                           y3="4.2746"
                           yFract="0.96627261"
                           z3="4.21523"
                           zFract="0.25031692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56656"
                           xFract="0.73566453"
                           y3="0.33141"
                           yFract="0.07491596"
                           z3="6.26574"
                           zFract="0.37208426"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.58111"
                           xFract="0.9253728"
                           y3="1.98467"
                           yFract="0.44863513"
                           z3="0.07553"
                           zFract="0.00448527"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49951"
                           xFract="0.65491254"
                           y3="1.46513"
                           yFract="0.33119296"
                           z3="2.08134"
                           zFract="0.12359815"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61224"
                           xFract="0.33982146"
                           y3="4.06703"
                           yFract="0.91935135"
                           z3="12.67754"
                           zFract="0.75284213"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54494"
                           xFract="0.98271822"
                           y3="0.82264"
                           yFract="0.18595864"
                           z3="14.76152"
                           zFract="0.87659705"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11321"
                           xFract="0.40153469"
                           y3="3.7487"
                           yFract="0.84739301"
                           z3="8.48039"
                           zFract="0.50359888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04636"
                           xFract="0.52831344"
                           y3="1.12991"
                           yFract="0.25541643"
                           z3="10.37455"
                           zFract="0.61608154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26951"
                           xFract="0.47238854"
                           y3="1.98065"
                           yFract="0.4477259"
                           z3="4.32651"
                           zFract="0.25692516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42187"
                           xFract="0.76248349"
                           y3="2.55135"
                           yFract="0.5767328"
                           z3="6.10679"
                           zFract="0.36264518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35463"
                           xFract="0.91759543"
                           y3="4.04018"
                           yFract="0.91328257"
                           z3="0.12401"
                           zFract="0.0073642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12637"
                           xFract="0.62304816"
                           y3="3.56155"
                           yFract="0.80508806"
                           z3="2.2408"
                           zFract="0.13306751"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66789"
                           xFract="0.33839794"
                           y3="1.83719"
                           yFract="0.41529666"
                           z3="12.65383"
                           zFract="0.75143414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15064"
                           xFract="0.95582354"
                           y3="2.99968"
                           yFract="0.67807788"
                           z3="14.81308"
                           zFract="0.87965889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04785"
                           xFract="0.39040063"
                           y3="1.63918"
                           yFract="0.37053661"
                           z3="8.25168"
                           zFract="0.49001718"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68324"
                           xFract="0.49008746"
                           y3="3.15269"
                           yFract="0.71266522"
                           z3="10.57727"
                           zFract="0.62811985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s14s16;s13;s7s10s16;s13s15;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.480">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42379"
                           xFract="0.95136828"
                           y3="4.2192"
                           yFract="0.95375002"
                           z3="4.16419"
                           zFract="0.24728596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02362"
                           xFract="0.2354774"
                           y3="0.31045"
                           yFract="0.0701774"
                           z3="6.29624"
                           zFract="0.37389547"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94796"
                           xFract="0.38516258"
                           y3="1.76585"
                           yFract="0.39917032"
                           z3="16.81369"
                           zFract="0.99846297"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08264"
                           xFract="0.15720364"
                           y3="1.53401"
                           yFract="0.3467627"
                           z3="2.1401"
                           zFract="0.12708755"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94355"
                           xFract="0.83345617"
                           y3="4.00776"
                           yFract="0.90595394"
                           z3="12.70729"
                           zFract="0.75460881"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82883"
                           xFract="0.44831516"
                           y3="0.79889"
                           yFract="0.18058936"
                           z3="14.67479"
                           zFract="0.87144669"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.3205"
                           xFract="0.8856054"
                           y3="3.81626"
                           yFract="0.86266548"
                           z3="8.5087"
                           zFract="0.50528004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.64385"
                           xFract="0.00184588"
                           y3="1.13151"
                           yFract="0.25577751"
                           z3="10.47662"
                           zFract="0.62214286"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73358"
                           xFract="0.95761832"
                           y3="2.00588"
                           yFract="0.45342968"
                           z3="4.16082"
                           zFract="0.24708584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.29284"
                           xFract="0.23509193"
                           y3="2.58721"
                           yFract="0.58483834"
                           z3="6.22803"
                           zFract="0.36984489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02399"
                           xFract="0.48236311"
                           y3="4.2262"
                           yFract="0.95533184"
                           z3="0.15066"
                           zFract="0.00894678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.31751"
                           xFract="0.16890142"
                           y3="3.77636"
                           yFract="0.85364529"
                           z3="2.11904"
                           zFract="0.12583692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33912"
                           xFract="0.84531621"
                           y3="1.6955"
                           yFract="0.38326824"
                           z3="12.62035"
                           zFract="0.74944597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72451"
                           xFract="0.49799488"
                           y3="3.15117"
                           yFract="0.71232164"
                           z3="14.7057"
                           zFract="0.87328224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64354"
                           xFract="0.89808082"
                           y3="1.63507"
                           yFract="0.36960812"
                           z3="8.29025"
                           zFract="0.49230762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67927"
                           xFract="0.0529721"
                           y3="3.37725"
                           yFract="0.76342646"
                           z3="10.50471"
                           zFract="0.62381095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19114"
                           xFract="0.44608823"
                           y3="4.27787"
                           yFract="0.96701179"
                           z3="4.2118"
                           zFract="0.25011323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56278"
                           xFract="0.73731841"
                           y3="0.35259"
                           yFract="0.0797037"
                           z3="6.2643"
                           zFract="0.37199875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.59036"
                           xFract="0.9267756"
                           y3="1.98106"
                           yFract="0.44781909"
                           z3="0.08034"
                           zFract="0.0047709"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50625"
                           xFract="0.65635971"
                           y3="1.46626"
                           yFract="0.33144839"
                           z3="2.10068"
                           zFract="0.12474663"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62806"
                           xFract="0.338239"
                           y3="4.08043"
                           yFract="0.92238041"
                           z3="12.67344"
                           zFract="0.75259866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54219"
                           xFract="0.98061334"
                           y3="0.80878"
                           yFract="0.18282559"
                           z3="14.75587"
                           zFract="0.87626153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10446"
                           xFract="0.40408062"
                           y3="3.75607"
                           yFract="0.849059"
                           z3="8.4884"
                           zFract="0.50407454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03638"
                           xFract="0.52519781"
                           y3="1.11963"
                           yFract="0.25309263"
                           z3="10.3757"
                           zFract="0.61614983"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25444"
                           xFract="0.46944741"
                           y3="1.98073"
                           yFract="0.44774398"
                           z3="4.32493"
                           zFract="0.25683134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41255"
                           xFract="0.76030293"
                           y3="2.5482"
                           yFract="0.57602074"
                           z3="6.10764"
                           zFract="0.36269566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35366"
                           xFract="0.91732529"
                           y3="4.03947"
                           yFract="0.91312207"
                           z3="0.12163"
                           zFract="0.00722287"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14022"
                           xFract="0.62538765"
                           y3="3.55826"
                           yFract="0.80434436"
                           z3="2.23874"
                           zFract="0.13294518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66235"
                           xFract="0.33738913"
                           y3="1.83786"
                           yFract="0.41544811"
                           z3="12.65636"
                           zFract="0.75158438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15953"
                           xFract="0.95658284"
                           y3="2.9910"
                           yFract="0.67611577"
                           z3="14.81751"
                           zFract="0.87992196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04711"
                           xFract="0.39048521"
                           y3="1.64121"
                           yFract="0.37099549"
                           z3="8.24234"
                           zFract="0.48946253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69244"
                           xFract="0.4916308"
                           y3="3.15041"
                           yFract="0.71214983"
                           z3="10.57274"
                           zFract="0.62785084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13s15;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.481">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4230"
                           xFract="0.95159565"
                           y3="4.22258"
                           yFract="0.95451407"
                           z3="4.1651"
                           zFract="0.24734"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01955"
                           xFract="0.23579394"
                           y3="0.3203"
                           yFract="0.07240399"
                           z3="6.31066"
                           zFract="0.37475178"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94648"
                           xFract="0.3846355"
                           y3="1.76375"
                           yFract="0.39869562"
                           z3="16.81332"
                           zFract="0.998441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08151"
                           xFract="0.15608777"
                           y3="1.52218"
                           yFract="0.34408853"
                           z3="2.15266"
                           zFract="0.12783341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93899"
                           xFract="0.83292064"
                           y3="4.01092"
                           yFract="0.90666826"
                           z3="12.7028"
                           zFract="0.75434217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8315"
                           xFract="0.44739904"
                           y3="0.78616"
                           yFract="0.17771175"
                           z3="14.66899"
                           zFract="0.87110226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.31151"
                           xFract="0.88392007"
                           y3="3.81692"
                           yFract="0.86281467"
                           z3="8.5018"
                           zFract="0.50487029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.63511"
                           xFract="0.00278377"
                           y3="1.12467"
                           yFract="0.25423133"
                           z3="10.45898"
                           zFract="0.62109532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73697"
                           xFract="0.95856679"
                           y3="2.0084"
                           yFract="0.45399933"
                           z3="4.15066"
                           zFract="0.2464825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28516"
                           xFract="0.23800143"
                           y3="2.59965"
                           yFract="0.58765041"
                           z3="6.24264"
                           zFract="0.37071249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03305"
                           xFract="0.48403953"
                           y3="4.22534"
                           yFract="0.95513744"
                           z3="0.15023"
                           zFract="0.00892125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.30164"
                           xFract="0.17181607"
                           y3="3.77466"
                           yFract="0.85326101"
                           z3="2.11333"
                           zFract="0.12549784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32452"
                           xFract="0.84273043"
                           y3="1.69791"
                           yFract="0.38381302"
                           z3="12.62916"
                           zFract="0.74996914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72438"
                           xFract="0.49674763"
                           y3="3.14036"
                           yFract="0.70987804"
                           z3="14.7080"
                           zFract="0.87341883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64267"
                           xFract="0.89817046"
                           y3="1.63737"
                           yFract="0.37012803"
                           z3="8.28787"
                           zFract="0.49216628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6729"
                           xFract="0.05478877"
                           y3="3.38229"
                           yFract="0.76456575"
                           z3="10.49859"
                           zFract="0.62344752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20406"
                           xFract="0.44385282"
                           y3="4.28047"
                           yFract="0.96759952"
                           z3="4.20839"
                           zFract="0.24991073"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5595"
                           xFract="0.73902384"
                           y3="0.37336"
                           yFract="0.08439875"
                           z3="6.26297"
                           zFract="0.37191977"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.60063"
                           xFract="0.92836905"
                           y3="1.97737"
                           yFract="0.44698497"
                           z3="0.08482"
                           zFract="0.00503694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51257"
                           xFract="0.65772353"
                           y3="1.46738"
                           yFract="0.33170157"
                           z3="2.12072"
                           zFract="0.12593669"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64396"
                           xFract="0.33654481"
                           y3="4.09298"
                           yFract="0.92521734"
                           z3="12.66831"
                           zFract="0.75229402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53881"
                           xFract="0.97849589"
                           y3="0.7959"
                           yFract="0.17991407"
                           z3="14.75085"
                           zFract="0.87596343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09693"
                           xFract="0.40653805"
                           y3="3.76477"
                           yFract="0.85102564"
                           z3="8.49532"
                           zFract="0.50448548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02642"
                           xFract="0.52205671"
                           y3="1.10909"
                           yFract="0.25071007"
                           z3="10.37751"
                           zFract="0.61625732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23723"
                           xFract="0.46608282"
                           y3="1.98077"
                           yFract="0.44775302"
                           z3="4.32123"
                           zFract="0.25661161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40292"
                           xFract="0.75813968"
                           y3="2.54574"
                           yFract="0.57546465"
                           z3="6.11134"
                           zFract="0.36291538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35312"
                           xFract="0.91716307"
                           y3="4.03897"
                           yFract="0.91300905"
                           z3="0.11898"
                           zFract="0.0070655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15491"
                           xFract="0.62795262"
                           y3="3.55551"
                           yFract="0.80372273"
                           z3="2.2364"
                           zFract="0.13280622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65717"
                           xFract="0.33639655"
                           y3="1.83805"
                           yFract="0.41549106"
                           z3="12.65861"
                           zFract="0.751718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16909"
                           xFract="0.95748346"
                           y3="2.98241"
                           yFract="0.67417401"
                           z3="14.82118"
                           zFract="0.8801399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04653"
                           xFract="0.39059772"
                           y3="1.64321"
                           yFract="0.37144759"
                           z3="8.2333"
                           zFract="0.4889257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70324"
                           xFract="0.49358231"
                           y3="3.14897"
                           yFract="0.71182432"
                           z3="10.56887"
                           zFract="0.62762102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13;s1s2s4s9s10s20;s1s2s9s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.482">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42202"
                           xFract="0.95181635"
                           y3="4.22623"
                           yFract="0.95533915"
                           z3="4.16634"
                           zFract="0.24741364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01537"
                           xFract="0.23609007"
                           y3="0.33016"
                           yFract="0.07463284"
                           z3="6.32505"
                           zFract="0.37560632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94591"
                           xFract="0.38436115"
                           y3="1.76231"
                           yFract="0.3983701"
                           z3="16.81279"
                           zFract="0.99840953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08061"
                           xFract="0.15479689"
                           y3="1.5092"
                           yFract="0.3411544"
                           z3="2.16532"
                           zFract="0.12858521"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93492"
                           xFract="0.83239288"
                           y3="4.0133"
                           yFract="0.90720625"
                           z3="12.69718"
                           zFract="0.75400843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83509"
                           xFract="0.44673988"
                           y3="0.77411"
                           yFract="0.17498785"
                           z3="14.66437"
                           zFract="0.87082791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.30269"
                           xFract="0.88230871"
                           y3="3.81794"
                           yFract="0.86304524"
                           z3="8.4938"
                           zFract="0.50439522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.62542"
                           xFract="0.00377314"
                           y3="1.11664"
                           yFract="0.25241616"
                           z3="10.44164"
                           zFract="0.62006561"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74065"
                           xFract="0.95958107"
                           y3="2.0110"
                           yFract="0.45458706"
                           z3="4.14037"
                           zFract="0.24587144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.27642"
                           xFract="0.24111958"
                           y3="2.6121"
                           yFract="0.59046473"
                           z3="6.25771"
                           zFract="0.37160741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04073"
                           xFract="0.4853746"
                           y3="4.22385"
                           yFract="0.95480063"
                           z3="0.1487"
                           zFract="0.00883039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2866"
                           xFract="0.17448233"
                           y3="3.7722"
                           yFract="0.85270493"
                           z3="2.10755"
                           zFract="0.1251546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30892"
                           xFract="0.84006531"
                           y3="1.70135"
                           yFract="0.38459063"
                           z3="12.63795"
                           zFract="0.75049112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72335"
                           xFract="0.49527446"
                           y3="3.12911"
                           yFract="0.70733498"
                           z3="14.71096"
                           zFract="0.8735946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64109"
                           xFract="0.89818101"
                           y3="1.6402"
                           yFract="0.37076775"
                           z3="8.28566"
                           zFract="0.49203504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66755"
                           xFract="0.05634811"
                           y3="3.38682"
                           yFract="0.76558976"
                           z3="10.49328"
                           zFract="0.62313219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21638"
                           xFract="0.44166026"
                           y3="4.28241"
                           yFract="0.96803805"
                           z3="4.20509"
                           zFract="0.24971477"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55675"
                           xFract="0.74076859"
                           y3="0.39356"
                           yFract="0.08896496"
                           z3="6.26165"
                           zFract="0.37184138"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61179"
                           xFract="0.93012994"
                           y3="1.97362"
                           yFract="0.44613728"
                           z3="0.08906"
                           zFract="0.00528873"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51843"
                           xFract="0.65899052"
                           y3="1.46844"
                           yFract="0.33194118"
                           z3="2.14118"
                           zFract="0.12715168"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65982"
                           xFract="0.33473638"
                           y3="4.10445"
                           yFract="0.92781012"
                           z3="12.66208"
                           zFract="0.75192406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53484"
                           xFract="0.97638274"
                           y3="0.78408"
                           yFract="0.17724216"
                           z3="14.74654"
                           zFract="0.87570748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09078"
                           xFract="0.40887339"
                           y3="3.77478"
                           yFract="0.8532884"
                           z3="8.50108"
                           zFract="0.50482753"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01666"
                           xFract="0.5189412"
                           y3="1.09843"
                           yFract="0.24830037"
                           z3="10.37995"
                           zFract="0.61640221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21808"
                           xFract="0.46234183"
                           y3="1.98084"
                           yFract="0.44776884"
                           z3="4.3156"
                           zFract="0.25627728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39308"
                           xFract="0.75602573"
                           y3="2.54408"
                           yFract="0.57508941"
                           z3="6.1177"
                           zFract="0.36329306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35313"
                           xFract="0.9171266"
                           y3="4.03863"
                           yFract="0.91293219"
                           z3="0.11607"
                           zFract="0.00689269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17031"
                           xFract="0.63071196"
                           y3="3.55325"
                           yFract="0.80321186"
                           z3="2.23382"
                           zFract="0.13265301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65227"
                           xFract="0.33541243"
                           y3="1.83783"
                           yFract="0.41544132"
                           z3="12.66051"
                           zFract="0.75183083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17924"
                           xFract="0.95851315"
                           y3="2.97394"
                           yFract="0.67225937"
                           z3="14.82408"
                           zFract="0.88031211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04615"
                           xFract="0.39075277"
                           y3="1.64524"
                           yFract="0.37190647"
                           z3="8.22479"
                           zFract="0.48842034"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71557"
                           xFract="0.49592488"
                           y3="3.14834"
                           yFract="0.71168191"
                           z3="10.56572"
                           zFract="0.62743397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13;s1s2s4s9s10s20;s1s2s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.483">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4208"
                           xFract="0.95200701"
                           y3="4.23003"
                           yFract="0.95619814"
                           z3="4.16796"
                           zFract="0.24750984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0111"
                           xFract="0.23634711"
                           y3="0.33983"
                           yFract="0.07681874"
                           z3="6.33914"
                           zFract="0.37644304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94635"
                           xFract="0.384358"
                           y3="1.76152"
                           yFract="0.39819152"
                           z3="16.81216"
                           zFract="0.99837211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07985"
                           xFract="0.15336106"
                           y3="1.49518"
                           yFract="0.33798518"
                           z3="2.17788"
                           zFract="0.12933107"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93127"
                           xFract="0.83185805"
                           y3="4.01489"
                           yFract="0.90756567"
                           z3="12.69043"
                           zFract="0.75360759"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83954"
                           xFract="0.44633611"
                           y3="0.76283"
                           yFract="0.17243801"
                           z3="14.66106"
                           zFract="0.87063134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.29418"
                           xFract="0.88079421"
                           y3="3.81928"
                           yFract="0.86334814"
                           z3="8.48473"
                           zFract="0.5038566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.61491"
                           xFract="0.0048021"
                           y3="1.10754"
                           yFract="0.25035911"
                           z3="10.42483"
                           zFract="0.61906736"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7445"
                           xFract="0.96064445"
                           y3="2.01374"
                           yFract="0.45520643"
                           z3="4.13034"
                           zFract="0.24527582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.26682"
                           xFract="0.24440495"
                           y3="2.62454"
                           yFract="0.59327679"
                           z3="6.27305"
                           zFract="0.37251836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04695"
                           xFract="0.48635603"
                           y3="4.22176"
                           yFract="0.95432819"
                           z3="0.14605"
                           zFract="0.00867302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27248"
                           xFract="0.17688032"
                           y3="3.76896"
                           yFract="0.85197253"
                           z3="2.10169"
                           zFract="0.12480661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29248"
                           xFract="0.8373499"
                           y3="1.7058"
                           yFract="0.38559655"
                           z3="12.64657"
                           zFract="0.75100301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72149"
                           xFract="0.49359133"
                           y3="3.11744"
                           yFract="0.70469698"
                           z3="14.71452"
                           zFract="0.87380601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6388"
                           xFract="0.89812152"
                           y3="1.64364"
                           yFract="0.37154536"
                           z3="8.28367"
                           zFract="0.49191687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66326"
                           xFract="0.05762196"
                           y3="3.39066"
                           yFract="0.76645779"
                           z3="10.48878"
                           zFract="0.62286497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22792"
                           xFract="0.43955033"
                           y3="4.28373"
                           yFract="0.96833644"
                           z3="4.20202"
                           zFract="0.24953246"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55455"
                           xFract="0.74253625"
                           y3="0.41301"
                           yFract="0.09336163"
                           z3="6.26025"
                           zFract="0.37175824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.62372"
                           xFract="0.93203931"
                           y3="1.96985"
                           yFract="0.44528508"
                           z3="0.09312"
                           zFract="0.00552983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52381"
                           xFract="0.66015111"
                           y3="1.46939"
                           yFract="0.33215593"
                           z3="2.16176"
                           zFract="0.1283738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6755"
                           xFract="0.33282077"
                           y3="4.11466"
                           yFract="0.93011809"
                           z3="12.65473"
                           zFract="0.75148759"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53034"
                           xFract="0.97429017"
                           y3="0.77336"
                           yFract="0.1748189"
                           z3="14.74298"
                           zFract="0.87549608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08612"
                           xFract="0.41105718"
                           y3="3.78603"
                           yFract="0.85583146"
                           z3="8.50564"
                           zFract="0.50509832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00728"
                           xFract="0.51590234"
                           y3="1.08779"
                           yFract="0.2458952"
                           z3="10.38301"
                           zFract="0.61658393"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19726"
                           xFract="0.45828975"
                           y3="1.98105"
                           yFract="0.4478163"
                           z3="4.30823"
                           zFract="0.25583962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3831"
                           xFract="0.75398384"
                           y3="2.5433"
                           yFract="0.57491309"
                           z3="6.12647"
                           zFract="0.36381386"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35382"
                           xFract="0.91723455"
                           y3="4.03839"
                           yFract="0.91287794"
                           z3="0.11288"
                           zFract="0.00670326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.18627"
                           xFract="0.63363292"
                           y3="3.55145"
                           yFract="0.80280497"
                           z3="2.23101"
                           zFract="0.13248614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64755"
                           xFract="0.33442852"
                           y3="1.8373"
                           yFract="0.41532152"
                           z3="12.66202"
                           zFract="0.7519205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18986"
                           xFract="0.9596518"
                           y3="2.96562"
                           yFract="0.67037863"
                           z3="14.82619"
                           zFract="0.88043741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04597"
                           xFract="0.39095827"
                           y3="1.64737"
                           yFract="0.37238796"
                           z3="8.21705"
                           zFract="0.48796071"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72936"
                           xFract="0.49863917"
                           y3="3.14847"
                           yFract="0.7117113"
                           z3="10.56337"
                           zFract="0.62729441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s14s16;s13;s7s10s16;s8s13;s1s2s4s9s10s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.484">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41932"
                           xFract="0.95215242"
                           y3="4.23388"
                           yFract="0.95706844"
                           z3="4.17003"
                           zFract="0.24763276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.00674"
                           xFract="0.23654131"
                           y3="0.3491"
                           yFract="0.07891422"
                           z3="6.35266"
                           zFract="0.37724591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94786"
                           xFract="0.38463326"
                           y3="1.76134"
                           yFract="0.39815084"
                           z3="16.8115"
                           zFract="0.99833292"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0791"
                           xFract="0.15181816"
                           y3="1.48023"
                           yFract="0.33460574"
                           z3="2.19009"
                           zFract="0.13005615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92796"
                           xFract="0.83130162"
                           y3="4.0157"
                           yFract="0.90774877"
                           z3="12.6826"
                           zFract="0.75314262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84481"
                           xFract="0.44619233"
                           y3="0.75243"
                           yFract="0.17008709"
                           z3="14.65917"
                           zFract="0.87051911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28614"
                           xFract="0.87940788"
                           y3="3.82094"
                           yFract="0.86372338"
                           z3="8.47468"
                           zFract="0.50325979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.60375"
                           xFract="0.00585319"
                           y3="1.09751"
                           yFract="0.24809183"
                           z3="10.40871"
                           zFract="0.61811009"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74838"
                           xFract="0.96174083"
                           y3="2.01672"
                           yFract="0.45588006"
                           z3="4.12093"
                           zFract="0.24471701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.25654"
                           xFract="0.24782232"
                           y3="2.63697"
                           yFract="0.59608659"
                           z3="6.28844"
                           zFract="0.37343227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05166"
                           xFract="0.48698083"
                           y3="4.21913"
                           yFract="0.95373368"
                           z3="0.14231"
                           zFract="0.00845093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25936"
                           xFract="0.1789944"
                           y3="3.76494"
                           yFract="0.85106381"
                           z3="2.09577"
                           zFract="0.12445506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27539"
                           xFract="0.83461574"
                           y3="1.71121"
                           yFract="0.38681947"
                           z3="12.65487"
                           zFract="0.7514959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71886"
                           xFract="0.49171678"
                           y3="3.10541"
                           yFract="0.7019776"
                           z3="14.71863"
                           zFract="0.87405008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6358"
                           xFract="0.89800102"
                           y3="1.64777"
                           yFract="0.37247895"
                           z3="8.28197"
                           zFract="0.49181592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66005"
                           xFract="0.05858492"
                           y3="3.39362"
                           yFract="0.7671269"
                           z3="10.48502"
                           zFract="0.62264168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23857"
                           xFract="0.43754681"
                           y3="4.28445"
                           yFract="0.96849919"
                           z3="4.19929"
                           zFract="0.24937034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55289"
                           xFract="0.74431015"
                           y3="0.43158"
                           yFract="0.09755937"
                           z3="6.25867"
                           zFract="0.37166441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.63626"
                           xFract="0.93406809"
                           y3="1.96608"
                           yFract="0.44443287"
                           z3="0.09707"
                           zFract="0.0057644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52864"
                           xFract="0.66118707"
                           y3="1.47019"
                           yFract="0.33233677"
                           z3="2.18212"
                           zFract="0.12958286"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69086"
                           xFract="0.33080844"
                           y3="4.12346"
                           yFract="0.93210733"
                           z3="12.64625"
                           zFract="0.75098401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52539"
                           xFract="0.9722361"
                           y3="0.76376"
                           yFract="0.17264883"
                           z3="14.7402"
                           zFract="0.87533099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08306"
                           xFract="0.41305886"
                           y3="3.79844"
                           yFract="0.85863674"
                           z3="8.50898"
                           zFract="0.50529666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99845"
                           xFract="0.51298923"
                           y3="1.07731"
                           yFract="0.2435262"
                           z3="10.38665"
                           zFract="0.61680008"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17508"
                           xFract="0.45399628"
                           y3="1.98148"
                           yFract="0.4479135"
                           z3="4.29941"
                           zFract="0.25531586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.37305"
                           xFract="0.75203561"
                           y3="2.54347"
                           yFract="0.57495151"
                           z3="6.13735"
                           zFract="0.36445996"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35527"
                           xFract="0.91749693"
                           y3="4.0382"
                           yFract="0.91283499"
                           z3="0.10942"
                           zFract="0.00649779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.20263"
                           xFract="0.63667853"
                           y3="3.55006"
                           yFract="0.80249076"
                           z3="2.22798"
                           zFract="0.13230621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64292"
                           xFract="0.33343397"
                           y3="1.83652"
                           yFract="0.4151452"
                           z3="12.66309"
                           zFract="0.75198404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20083"
                           xFract="0.96088271"
                           y3="2.95751"
                           yFract="0.66854537"
                           z3="14.82755"
                           zFract="0.88051817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04598"
                           xFract="0.39122245"
                           y3="1.64969"
                           yFract="0.37291239"
                           z3="8.21035"
                           zFract="0.48756284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74446"
                           xFract="0.50169242"
                           y3="3.14933"
                           yFract="0.71190571"
                           z3="10.56184"
                           zFract="0.62720356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s2s4s9s10s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.485">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41754"
                           xFract="0.95223007"
                           y3="4.23765"
                           yFract="0.95792064"
                           z3="4.17261"
                           zFract="0.24778598"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.00229"
                           xFract="0.23665235"
                           y3="0.35779"
                           yFract="0.08087859"
                           z3="6.36532"
                           zFract="0.37799771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95049"
                           xFract="0.38518994"
                           y3="1.76171"
                           yFract="0.39823448"
                           z3="16.81088"
                           zFract="0.9982961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07826"
                           xFract="0.15020133"
                           y3="1.46447"
                           yFract="0.33104319"
                           z3="2.20172"
                           zFract="0.13074678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9249"
                           xFract="0.83070936"
                           y3="4.01576"
                           yFract="0.90776233"
                           z3="12.67377"
                           zFract="0.75261826"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85081"
                           xFract="0.4462977"
                           y3="0.74297"
                           yFract="0.16794866"
                           z3="14.65875"
                           zFract="0.87049417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27871"
                           xFract="0.87817488"
                           y3="3.8229"
                           yFract="0.86416644"
                           z3="8.46372"
                           zFract="0.50260895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59205"
                           xFract="0.0069241"
                           y3="1.08672"
                           yFract="0.24565275"
                           z3="10.39343"
                           zFract="0.61720271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75217"
                           xFract="0.96285237"
                           y3="2.01999"
                           yFract="0.45661925"
                           z3="4.11253"
                           zFract="0.24421819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.24577"
                           xFract="0.25133222"
                           y3="2.64937"
                           yFract="0.59888961"
                           z3="6.30368"
                           zFract="0.37433728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05484"
                           xFract="0.48725185"
                           y3="4.21602"
                           yFract="0.95303066"
                           z3="0.13751"
                           zFract="0.00816588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24731"
                           xFract="0.18080858"
                           y3="3.76012"
                           yFract="0.84997425"
                           z3="2.08981"
                           zFract="0.12410113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25782"
                           xFract="0.83188821"
                           y3="1.71751"
                           yFract="0.38824358"
                           z3="12.66273"
                           zFract="0.75196266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71555"
                           xFract="0.48967407"
                           y3="3.09307"
                           yFract="0.69918814"
                           z3="14.7232"
                           zFract="0.87432146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63212"
                           xFract="0.89782991"
                           y3="1.65263"
                           yFract="0.37357755"
                           z3="8.2806"
                           zFract="0.49173456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65793"
                           xFract="0.05921469"
                           y3="3.39552"
                           yFract="0.76755639"
                           z3="10.48194"
                           zFract="0.62245878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2482"
                           xFract="0.43568081"
                           y3="4.28462"
                           yFract="0.96853762"
                           z3="4.19699"
                           zFract="0.24923376"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55179"
                           xFract="0.7460784"
                           y3="0.44913"
                           yFract="0.10152655"
                           z3="6.25683"
                           zFract="0.37155515"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64924"
                           xFract="0.93618528"
                           y3="1.96233"
                           yFract="0.44358519"
                           z3="0.1010"
                           zFract="0.00599778"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53289"
                           xFract="0.66208576"
                           y3="1.47078"
                           yFract="0.33247014"
                           z3="2.20196"
                           zFract="0.13076104"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70578"
                           xFract="0.32870706"
                           y3="4.13071"
                           yFract="0.93374618"
                           z3="12.63667"
                           zFract="0.75041511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52006"
                           xFract="0.97023535"
                           y3="0.75529"
                           yFract="0.17073418"
                           z3="14.7382"
                           zFract="0.87521222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08168"
                           xFract="0.41485373"
                           y3="3.81193"
                           yFract="0.86168615"
                           z3="8.51111"
                           zFract="0.50542315"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99035"
                           xFract="0.5102552"
                           y3="1.06715"
                           yFract="0.24122953"
                           z3="10.39083"
                           zFract="0.61704831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15191"
                           xFract="0.44954744"
                           y3="1.98225"
                           yFract="0.44808755"
                           z3="4.28946"
                           zFract="0.25472499"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.36299"
                           xFract="0.7501962"
                           y3="2.54462"
                           yFract="0.57521147"
                           z3="6.14998"
                           zFract="0.36520997"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.35756"
                           xFract="0.91792376"
                           y3="4.03801"
                           yFract="0.91279204"
                           z3="0.10569"
                           zFract="0.00627629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21921"
                           xFract="0.63980902"
                           y3="3.54904"
                           yFract="0.8022602"
                           z3="2.22473"
                           zFract="0.13211321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63829"
                           xFract="0.33242021"
                           y3="1.83557"
                           yFract="0.41493045"
                           z3="12.6637"
                           zFract="0.75202026"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21204"
                           xFract="0.96218999"
                           y3="2.94966"
                           yFract="0.66677088"
                           z3="14.82816"
                           zFract="0.8805544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04617"
                           xFract="0.39155238"
                           y3="1.65228"
                           yFract="0.37349786"
                           z3="8.20496"
                           zFract="0.48724276"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76073"
                           xFract="0.50505044"
                           y3="3.15086"
                           yFract="0.71225157"
                           z3="10.56112"
                           zFract="0.6271608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s2s4s9s10s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s8s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.486">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41544"
                           xFract="0.95222359"
                           y3="4.24123"
                           yFract="0.9587299"
                           z3="4.17574"
                           zFract="0.24797185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9978"
                           xFract="0.23666739"
                           y3="0.3657"
                           yFract="0.08266665"
                           z3="6.37688"
                           zFract="0.37868419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95431"
                           xFract="0.38603948"
                           y3="1.76261"
                           yFract="0.39843792"
                           z3="16.81037"
                           zFract="0.99826582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07726"
                           xFract="0.14853783"
                           y3="1.44802"
                           yFract="0.32732467"
                           z3="2.2125"
                           zFract="0.13138694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92201"
                           xFract="0.83007352"
                           y3="4.01514"
                           yFract="0.90762218"
                           z3="12.66404"
                           zFract="0.75204045"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85745"
                           xFract="0.44663913"
                           y3="0.73449"
                           yFract="0.16603176"
                           z3="14.65982"
                           zFract="0.87055771"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27199"
                           xFract="0.87711251"
                           y3="3.82514"
                           yFract="0.86467279"
                           z3="8.45196"
                           zFract="0.50191059"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57997"
                           xFract="0.00800045"
                           y3="1.07532"
                           yFract="0.24307579"
                           z3="10.37914"
                           zFract="0.61635411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75572"
                           xFract="0.96395875"
                           y3="2.02363"
                           yFract="0.45744207"
                           z3="4.10546"
                           zFract="0.24379834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.23471"
                           xFract="0.25489436"
                           y3="2.66173"
                           yFract="0.60168359"
                           z3="6.31857"
                           zFract="0.37522151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05651"
                           xFract="0.48717754"
                           y3="4.21247"
                           yFract="0.95222819"
                           z3="0.13168"
                           zFract="0.00781968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23638"
                           xFract="0.18231535"
                           y3="3.75452"
                           yFract="0.84870838"
                           z3="2.08382"
                           zFract="0.12374542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23997"
                           xFract="0.82919742"
                           y3="1.72462"
                           yFract="0.38985079"
                           z3="12.67003"
                           zFract="0.75239616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71167"
                           xFract="0.48749264"
                           y3="3.08049"
                           yFract="0.69634443"
                           z3="14.72815"
                           zFract="0.87461541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6278"
                           xFract="0.89762279"
                           y3="1.65828"
                           yFract="0.37485473"
                           z3="8.27962"
                           zFract="0.49167637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6569"
                           xFract="0.05949092"
                           y3="3.39618"
                           yFract="0.76770558"
                           z3="10.47948"
                           zFract="0.6223127"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25672"
                           xFract="0.43397673"
                           y3="4.2843"
                           yFract="0.96846528"
                           z3="4.19522"
                           zFract="0.24912865"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55125"
                           xFract="0.74782856"
                           y3="0.46555"
                           yFract="0.10523829"
                           z3="6.25466"
                           zFract="0.37142628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6625"
                           xFract="0.93836179"
                           y3="1.95862"
                           yFract="0.44274655"
                           z3="0.10494"
                           zFract="0.00623175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53649"
                           xFract="0.66282442"
                           y3="1.47108"
                           yFract="0.33253796"
                           z3="2.22093"
                           zFract="0.13188755"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72012"
                           xFract="0.32653613"
                           y3="4.13634"
                           yFract="0.93501884"
                           z3="12.62608"
                           zFract="0.74978624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51443"
                           xFract="0.9683002"
                           y3="0.74792"
                           yFract="0.16906819"
                           z3="14.73697"
                           zFract="0.87513918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0820"
                           xFract="0.41642204"
                           y3="3.82636"
                           yFract="0.86494805"
                           z3="8.51211"
                           zFract="0.50548253"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98314"
                           xFract="0.50774626"
                           y3="1.05744"
                           yFract="0.23903458"
                           z3="10.39552"
                           zFract="0.61732682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12813"
                           xFract="0.4450244"
                           y3="1.98342"
                           yFract="0.44835202"
                           z3="4.27872"
                           zFract="0.2540872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.35295"
                           xFract="0.74847485"
                           y3="2.54678"
                           yFract="0.57569973"
                           z3="6.16398"
                           zFract="0.36604135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36075"
                           xFract="0.91852452"
                           y3="4.0378"
                           yFract="0.91274457"
                           z3="0.10168"
                           zFract="0.00603816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23583"
                           xFract="0.64298125"
                           y3="3.54832"
                           yFract="0.80209745"
                           z3="2.22127"
                           zFract="0.13190774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63358"
                           xFract="0.33137835"
                           y3="1.83451"
                           yFract="0.41469083"
                           z3="12.66383"
                           zFract="0.75202798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22335"
                           xFract="0.96355414"
                           y3="2.94214"
                           yFract="0.66507099"
                           z3="14.82809"
                           zFract="0.88055024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04654"
                           xFract="0.3919605"
                           y3="1.65525"
                           yFract="0.37416923"
                           z3="8.20115"
                           zFract="0.48701651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77796"
                           xFract="0.50866647"
                           y3="3.15301"
                           yFract="0.71273758"
                           z3="10.56115"
                           zFract="0.62716258"/>
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                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.487">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41298"
                           xFract="0.95211047"
                           y3="4.24449"
                           yFract="0.95946682"
                           z3="4.17949"
                           zFract="0.24819454"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99328"
                           xFract="0.23657145"
                           y3="0.37268"
                           yFract="0.08424447"
                           z3="6.38708"
                           zFract="0.3792899"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95934"
                           xFract="0.3871779"
                           y3="1.76397"
                           yFract="0.39874535"
                           z3="16.81006"
                           zFract="0.99824741"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07602"
                           xFract="0.14686028"
                           y3="1.43103"
                           yFract="0.32348409"
                           z3="2.22219"
                           zFract="0.13196237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91921"
                           xFract="0.8293841"
                           y3="4.01389"
                           yFract="0.90733962"
                           z3="12.65355"
                           zFract="0.75141751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86466"
                           xFract="0.44720516"
                           y3="0.72701"
                           yFract="0.16434091"
                           z3="14.66234"
                           zFract="0.87070736"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26608"
                           xFract="0.87623924"
                           y3="3.82765"
                           yFract="0.86524017"
                           z3="8.4395"
                           zFract="0.50117067"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56763"
                           xFract="0.00908023"
                           y3="1.0635"
                           yFract="0.24040388"
                           z3="10.36592"
                           zFract="0.61556906"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75889"
                           xFract="0.96503934"
                           y3="2.0277"
                           yFract="0.45836209"
                           z3="4.10004"
                           zFract="0.24347648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.22354"
                           xFract="0.25847127"
                           y3="2.67403"
                           yFract="0.60446401"
                           z3="6.33293"
                           zFract="0.37607426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05669"
                           xFract="0.48677085"
                           y3="4.20856"
                           yFract="0.95134433"
                           z3="0.1249"
                           zFract="0.00741705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.22657"
                           xFract="0.18351357"
                           y3="3.74813"
                           yFract="0.84726392"
                           z3="2.07784"
                           zFract="0.1233903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2220"
                           xFract="0.82656338"
                           y3="1.73244"
                           yFract="0.3916185"
                           z3="12.67668"
                           zFract="0.75279106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70732"
                           xFract="0.4852"
                           y3="3.06774"
                           yFract="0.6934623"
                           z3="14.73339"
                           zFract="0.87492658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62287"
                           xFract="0.89739008"
                           y3="1.66476"
                           yFract="0.37631953"
                           z3="8.27907"
                           zFract="0.4916437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65692"
                           xFract="0.05940224"
                           y3="3.39543"
                           yFract="0.76753605"
                           z3="10.47754"
                           zFract="0.62219749"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26406"
                           xFract="0.43245505"
                           y3="4.28355"
                           yFract="0.96829574"
                           z3="4.19406"
                           zFract="0.24905976"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55126"
                           xFract="0.74954963"
                           y3="0.48076"
                           yFract="0.10867651"
                           z3="6.25209"
                           zFract="0.37127367"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.67589"
                           xFract="0.94056941"
                           y3="1.95496"
                           yFract="0.44191921"
                           z3="0.10895"
                           zFract="0.00646988"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5394"
                           xFract="0.66338957"
                           y3="1.47104"
                           yFract="0.33252892"
                           z3="2.23875"
                           zFract="0.13294577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73376"
                           xFract="0.32431235"
                           y3="4.14029"
                           yFract="0.93591173"
                           z3="12.61461"
                           zFract="0.7491051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50859"
                           xFract="0.96644374"
                           y3="0.74161"
                           yFract="0.16764182"
                           z3="14.73647"
                           zFract="0.87510949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08405"
                           xFract="0.41774548"
                           y3="3.84162"
                           yFract="0.86839757"
                           z3="8.51205"
                           zFract="0.50547897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97696"
                           xFract="0.50550565"
                           y3="1.04832"
                           yFract="0.23697301"
                           z3="10.40067"
                           zFract="0.61763265"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10413"
                           xFract="0.44051592"
                           y3="1.9851"
                           yFract="0.44873178"
                           z3="4.26755"
                           zFract="0.25342389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3430"
                           xFract="0.74688641"
                           y3="2.54996"
                           yFract="0.57641857"
                           z3="6.1790"
                           zFract="0.3669333"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36487"
                           xFract="0.91929942"
                           y3="4.03752"
                           yFract="0.91268128"
                           z3="0.0974"
                           zFract="0.00578399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25229"
                           xFract="0.64615381"
                           y3="3.54788"
                           yFract="0.80199799"
                           z3="2.2176"
                           zFract="0.1316898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62871"
                           xFract="0.33029952"
                           y3="1.8334"
                           yFract="0.41443992"
                           z3="12.66347"
                           zFract="0.7520066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23463"
                           xFract="0.9649565"
                           y3="2.93501"
                           yFract="0.66345926"
                           z3="14.82739"
                           zFract="0.88050867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04704"
                           xFract="0.39244379"
                           y3="1.65866"
                           yFract="0.37494006"
                           z3="8.19915"
                           zFract="0.48689774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79596"
                           xFract="0.5124988"
                           y3="3.15574"
                           yFract="0.7133547"
                           z3="10.56186"
                           zFract="0.62720474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.488">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41016"
                           xFract="0.95187827"
                           y3="4.24732"
                           yFract="0.96010654"
                           z3="4.18388"
                           zFract="0.24845523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98876"
                           xFract="0.23635683"
                           y3="0.37861"
                           yFract="0.08558495"
                           z3="6.39574"
                           zFract="0.37980417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96561"
                           xFract="0.38860766"
                           y3="1.76576"
                           yFract="0.39914998"
                           z3="16.8100"
                           zFract="0.99824384"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0745"
                           xFract="0.14518781"
                           y3="1.4136"
                           yFract="0.31954404"
                           z3="2.23055"
                           zFract="0.13245882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91639"
                           xFract="0.82863086"
                           y3="4.01211"
                           yFract="0.90693725"
                           z3="12.64243"
                           zFract="0.75075716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87232"
                           xFract="0.44797345"
                           y3="0.72054"
                           yFract="0.16287837"
                           z3="14.66622"
                           zFract="0.87093777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26105"
                           xFract="0.87556988"
                           y3="3.83044"
                           yFract="0.86587085"
                           z3="8.42646"
                           zFract="0.5003963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.55517"
                           xFract="0.01015412"
                           y3="1.05142"
                           yFract="0.2376732"
                           z3="10.35385"
                           zFract="0.61485229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76157"
                           xFract="0.96607825"
                           y3="2.03225"
                           yFract="0.45939062"
                           z3="4.09652"
                           zFract="0.24326745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.21244"
                           xFract="0.26202429"
                           y3="2.68624"
                           yFract="0.60722408"
                           z3="6.34659"
                           zFract="0.37688545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05547"
                           xFract="0.48605392"
                           y3="4.20433"
                           yFract="0.95038814"
                           z3="0.11723"
                           zFract="0.00696158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21788"
                           xFract="0.18440664"
                           y3="3.74098"
                           yFract="0.84564767"
                           z3="2.07192"
                           zFract="0.12303875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20408"
                           xFract="0.82400469"
                           y3="1.74084"
                           yFract="0.39351731"
                           z3="12.6826"
                           zFract="0.75314262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70261"
                           xFract="0.48282783"
                           y3="3.05491"
                           yFract="0.69056208"
                           z3="14.73883"
                           zFract="0.87524963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6174"
                           xFract="0.89714433"
                           y3="1.67206"
                           yFract="0.3779697"
                           z3="8.27901"
                           zFract="0.49164014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65794"
                           xFract="0.05894599"
                           y3="3.39316"
                           yFract="0.76702291"
                           z3="10.47603"
                           zFract="0.62210782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27017"
                           xFract="0.43113573"
                           y3="4.28246"
                           yFract="0.96804934"
                           z3="4.19355"
                           zFract="0.24902947"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55181"
                           xFract="0.751234"
                           y3="0.49471"
                           yFract="0.1118299"
                           z3="6.24911"
                           zFract="0.3710967"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.68924"
                           xFract="0.94277372"
                           y3="1.95134"
                           yFract="0.44110091"
                           z3="0.11306"
                           zFract="0.00671395"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54157"
                           xFract="0.66376239"
                           y3="1.47058"
                           yFract="0.33242494"
                           z3="2.25515"
                           zFract="0.13391967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74658"
                           xFract="0.32205808"
                           y3="4.14255"
                           yFract="0.9364226"
                           z3="12.60242"
                           zFract="0.74838121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50263"
                           xFract="0.96467682"
                           y3="0.7363"
                           yFract="0.16644149"
                           z3="14.73663"
                           zFract="0.87511899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08778"
                           xFract="0.41881577"
                           y3="3.85755"
                           yFract="0.87199855"
                           z3="8.51104"
                           zFract="0.50541899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97195"
                           xFract="0.50357206"
                           y3="1.03989"
                           yFract="0.2350674"
                           z3="10.40625"
                           zFract="0.61796401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08031"
                           xFract="0.43610485"
                           y3="1.98733"
                           yFract="0.44923587"
                           z3="4.25629"
                           zFract="0.25275522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33316"
                           xFract="0.74543253"
                           y3="2.55414"
                           yFract="0.57736346"
                           z3="6.19469"
                           zFract="0.36786503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.36991"
                           xFract="0.92024425"
                           y3="4.03715"
                           yFract="0.91259764"
                           z3="0.09284"
                           zFract="0.0055132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26844"
                           xFract="0.64929168"
                           y3="3.54767"
                           yFract="0.80195052"
                           z3="2.2137"
                           zFract="0.1314582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6236"
                           xFract="0.32917257"
                           y3="1.83228"
                           yFract="0.41418674"
                           z3="12.66263"
                           zFract="0.75195672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24577"
                           xFract="0.96638344"
                           y3="2.92834"
                           yFract="0.66195151"
                           z3="14.82611"
                           zFract="0.88043266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04764"
                           xFract="0.39300431"
                           y3="1.66258"
                           yFract="0.37582618"
                           z3="8.19917"
                           zFract="0.48689893"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81449"
                           xFract="0.51649139"
                           y3="3.15897"
                           yFract="0.71408485"
                           z3="10.56312"
                           zFract="0.62727957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14s21;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.489">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40695"
                           xFract="0.95150983"
                           y3="4.24962"
                           yFract="0.96062646"
                           z3="4.18894"
                           zFract="0.24875572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9843"
                           xFract="0.23602624"
                           y3="0.38341"
                           yFract="0.08666999"
                           z3="6.4027"
                           zFract="0.38021748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97314"
                           xFract="0.39032703"
                           y3="1.76793"
                           yFract="0.39964051"
                           z3="16.81028"
                           zFract="0.99826047"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07268"
                           xFract="0.14353904"
                           y3="1.39586"
                           yFract="0.31553392"
                           z3="2.23738"
                           zFract="0.13286441"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9135"
                           xFract="0.82781644"
                           y3="4.00991"
                           yFract="0.90643994"
                           z3="12.63086"
                           zFract="0.75007009"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88035"
                           xFract="0.4489238"
                           y3="0.71504"
                           yFract="0.16163509"
                           z3="14.67132"
                           zFract="0.87124062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25692"
                           xFract="0.87510836"
                           y3="3.83351"
                           yFract="0.86656482"
                           z3="8.41297"
                           zFract="0.49959521"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5427"
                           xFract="0.01122205"
                           y3="1.03927"
                           yFract="0.2349267"
                           z3="10.34297"
                           zFract="0.61420619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76362"
                           xFract="0.96705147"
                           y3="2.03731"
                           yFract="0.46053443"
                           z3="4.09508"
                           zFract="0.24318194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.20157"
                           xFract="0.2655176"
                           y3="2.69832"
                           yFract="0.60995476"
                           z3="6.35939"
                           zFract="0.37764556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05294"
                           xFract="0.48505228"
                           y3="4.19985"
                           yFract="0.94937544"
                           z3="0.10875"
                           zFract="0.006458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21028"
                           xFract="0.18500268"
                           y3="3.73309"
                           yFract="0.84386413"
                           z3="2.06608"
                           zFract="0.12269195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18634"
                           xFract="0.82153322"
                           y3="1.7497"
                           yFract="0.39552011"
                           z3="12.68771"
                           zFract="0.75344607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69766"
                           xFract="0.48040755"
                           y3="3.04207"
                           yFract="0.68765959"
                           z3="14.74436"
                           zFract="0.87557803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61148"
                           xFract="0.89690203"
                           y3="1.68017"
                           yFract="0.37980296"
                           z3="8.27946"
                           zFract="0.49166686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65988"
                           xFract="0.05812202"
                           y3="3.38923"
                           yFract="0.76613454"
                           z3="10.47484"
                           zFract="0.62203715"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27504"
                           xFract="0.43002864"
                           y3="4.2811"
                           yFract="0.96774191"
                           z3="4.19373"
                           zFract="0.24904016"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55287"
                           xFract="0.75287241"
                           y3="0.50737"
                           yFract="0.11469169"
                           z3="6.24568"
                           zFract="0.37089302"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70241"
                           xFract="0.94494957"
                           y3="1.94778"
                           yFract="0.44029618"
                           z3="0.1173"
                           zFract="0.00696573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54299"
                           xFract="0.66393413"
                           y3="1.46964"
                           yFract="0.33221245"
                           z3="2.26992"
                           zFract="0.13479677"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75848"
                           xFract="0.31979629"
                           y3="4.14315"
                           yFract="0.93655823"
                           z3="12.58972"
                           zFract="0.74762704"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49663"
                           xFract="0.96300492"
                           y3="0.7319"
                           yFract="0.16544687"
                           z3="14.73737"
                           zFract="0.87516293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09314"
                           xFract="0.41962799"
                           y3="3.87402"
                           yFract="0.87572159"
                           z3="8.50921"
                           zFract="0.50531032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9682"
                           xFract="0.50197556"
                           y3="1.03226"
                           yFract="0.23334264"
                           z3="10.4122"
                           zFract="0.61831734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05704"
                           xFract="0.43187153"
                           y3="1.99018"
                           yFract="0.44988011"
                           z3="4.24527"
                           zFract="0.25210081"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.32351"
                           xFract="0.74412435"
                           y3="2.55928"
                           yFract="0.57852535"
                           z3="6.2107"
                           zFract="0.36881577"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.37584"
                           xFract="0.92135315"
                           y3="4.03669"
                           yFract="0.91249366"
                           z3="0.0880"
                           zFract="0.00522579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28409"
                           xFract="0.65235201"
                           y3="3.54764"
                           yFract="0.80194374"
                           z3="2.20959"
                           zFract="0.13121414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61818"
                           xFract="0.32798833"
                           y3="1.83119"
                           yFract="0.41394035"
                           z3="12.66132"
                           zFract="0.75187893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25665"
                           xFract="0.96781825"
                           y3="2.92219"
                           yFract="0.6605613"
                           z3="14.82433"
                           zFract="0.88032696"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0483"
                           xFract="0.39363987"
                           y3="1.66706"
                           yFract="0.37683888"
                           z3="8.20136"
                           zFract="0.48702898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83333"
                           xFract="0.5205944"
                           y3="3.16264"
                           yFract="0.71491445"
                           z3="10.56479"
                           zFract="0.62737874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.490">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40335"
                           xFract="0.95099609"
                           y3="4.25131"
                           yFract="0.96100848"
                           z3="4.19468"
                           zFract="0.24909658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97993"
                           xFract="0.23558216"
                           y3="0.38705"
                           yFract="0.08749281"
                           z3="6.40786"
                           zFract="0.3805239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98192"
                           xFract="0.39232841"
                           y3="1.77043"
                           yFract="0.40020564"
                           z3="16.81096"
                           zFract="0.99830085"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07055"
                           xFract="0.14192948"
                           y3="1.37793"
                           yFract="0.31148084"
                           z3="2.24253"
                           zFract="0.13317024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91045"
                           xFract="0.82693793"
                           y3="4.00742"
                           yFract="0.90587708"
                           z3="12.61901"
                           zFract="0.74936639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88865"
                           xFract="0.45003439"
                           y3="0.71049"
                           yFract="0.16060657"
                           z3="14.6775"
                           zFract="0.87160762"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25369"
                           xFract="0.87485806"
                           y3="3.83689"
                           yFract="0.86732887"
                           z3="8.39915"
                           zFract="0.49877453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53034"
                           xFract="0.01227862"
                           y3="1.02721"
                           yFract="0.23220054"
                           z3="10.33333"
                           zFract="0.61363373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76492"
                           xFract="0.96794004"
                           y3="2.04292"
                           yFract="0.46180257"
                           z3="4.09584"
                           zFract="0.24322707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.19108"
                           xFract="0.26891956"
                           y3="2.71025"
                           yFract="0.61265154"
                           z3="6.37124"
                           zFract="0.37834926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04924"
                           xFract="0.48379787"
                           y3="4.19516"
                           yFract="0.94831526"
                           z3="0.09954"
                           zFract="0.00591108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20372"
                           xFract="0.18531375"
                           y3="3.72448"
                           yFract="0.84191785"
                           z3="2.06039"
                           zFract="0.12235405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16893"
                           xFract="0.8191614"
                           y3="1.75887"
                           yFract="0.39759298"
                           z3="12.69195"
                           zFract="0.75369786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69258"
                           xFract="0.47796861"
                           y3="3.02929"
                           yFract="0.68477068"
                           z3="14.7499"
                           zFract="0.87590701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60518"
                           xFract="0.8966769"
                           y3="1.68909"
                           yFract="0.38181932"
                           z3="8.28046"
                           zFract="0.49172625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66268"
                           xFract="0.05693415"
                           y3="3.38357"
                           yFract="0.76485509"
                           z3="10.47386"
                           zFract="0.62197896"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27866"
                           xFract="0.42914591"
                           y3="4.27956"
                           yFract="0.9673938"
                           z3="4.19461"
                           zFract="0.24909242"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55442"
                           xFract="0.75446433"
                           y3="0.51877"
                           yFract="0.11726866"
                           z3="6.24181"
                           zFract="0.3706632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.7153"
                           xFract="0.947074"
                           y3="1.94425"
                           yFract="0.43949822"
                           z3="0.12167"
                           zFract="0.00722524"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54364"
                           xFract="0.66389523"
                           y3="1.46817"
                           yFract="0.33188016"
                           z3="2.28287"
                           zFract="0.13556579"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76936"
                           xFract="0.31755335"
                           y3="4.14215"
                           yFract="0.93633218"
                           z3="12.57672"
                           zFract="0.74685505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49067"
                           xFract="0.96143466"
                           y3="0.72833"
                           yFract="0.16463987"
                           z3="14.73862"
                           zFract="0.87523716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10004"
                           xFract="0.42018282"
                           y3="3.89088"
                           yFract="0.87953278"
                           z3="8.5067"
                           zFract="0.50516127"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96581"
                           xFract="0.50074251"
                           y3="1.02549"
                           yFract="0.23181229"
                           z3="10.41848"
                           zFract="0.61869028"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0347"
                           xFract="0.42789486"
                           y3="1.99369"
                           yFract="0.45067354"
                           z3="4.23479"
                           zFract="0.25147847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3141"
                           xFract="0.74296488"
                           y3="2.56532"
                           yFract="0.57989069"
                           z3="6.22672"
                           zFract="0.3697671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.38263"
                           xFract="0.92261684"
                           y3="4.03611"
                           yFract="0.91236255"
                           z3="0.0829"
                           zFract="0.00492293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29908"
                           xFract="0.65529782"
                           y3="3.54774"
                           yFract="0.80196635"
                           z3="2.20526"
                           zFract="0.130957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61239"
                           xFract="0.3267373"
                           y3="1.83015"
                           yFract="0.41370525"
                           z3="12.65957"
                           zFract="0.751775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26715"
                           xFract="0.9692465"
                           y3="2.91664"
                           yFract="0.65930673"
                           z3="14.82213"
                           zFract="0.88019631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04896"
                           xFract="0.39434098"
                           y3="1.67212"
                           yFract="0.37798269"
                           z3="8.20582"
                           zFract="0.48729383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85223"
                           xFract="0.52475211"
                           y3="3.16669"
                           yFract="0.71582996"
                           z3="10.56672"
                           zFract="0.62749335"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.491">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39936"
                           xFract="0.95032688"
                           y3="4.2523"
                           yFract="0.96123227"
                           z3="4.2011"
                           zFract="0.24947782"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97569"
                           xFract="0.23503581"
                           y3="0.38956"
                           yFract="0.08806019"
                           z3="6.41118"
                           zFract="0.38072106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99194"
                           xFract="0.39460305"
                           y3="1.7732"
                           yFract="0.4008318"
                           z3="16.81209"
                           zFract="0.99836796"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06816"
                           xFract="0.14036065"
                           y3="1.35991"
                           yFract="0.30740742"
                           z3="2.24586"
                           zFract="0.13336799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9072"
                           xFract="0.82599991"
                           y3="4.00475"
                           yFract="0.90527352"
                           z3="12.60706"
                           zFract="0.74865675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8971"
                           xFract="0.45127493"
                           y3="0.70683"
                           yFract="0.15977923"
                           z3="14.68457"
                           zFract="0.87202746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25133"
                           xFract="0.87481651"
                           y3="3.84061"
                           yFract="0.86816978"
                           z3="8.38515"
                           zFract="0.49794315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51818"
                           xFract="0.01332316"
                           y3="1.01539"
                           yFract="0.22952863"
                           z3="10.32491"
                           zFract="0.61313372"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76536"
                           xFract="0.96871789"
                           y3="2.04904"
                           yFract="0.463186"
                           z3="4.09885"
                           zFract="0.24340582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.18111"
                           xFract="0.27219712"
                           y3="2.72198"
                           yFract="0.61530311"
                           z3="6.38202"
                           zFract="0.37898942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0445"
                           xFract="0.4823229"
                           y3="4.19032"
                           yFract="0.94722118"
                           z3="0.0897"
                           zFract="0.00532674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19814"
                           xFract="0.18535386"
                           y3="3.71517"
                           yFract="0.83981332"
                           z3="2.0549"
                           zFract="0.12202804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15194"
                           xFract="0.81689327"
                           y3="1.76823"
                           yFract="0.39970881"
                           z3="12.69529"
                           zFract="0.7538962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68749"
                           xFract="0.47554353"
                           y3="3.01665"
                           yFract="0.6819134"
                           z3="14.75536"
                           zFract="0.87623125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59859"
                           xFract="0.89647863"
                           y3="1.69875"
                           yFract="0.38400296"
                           z3="8.28202"
                           zFract="0.49181889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66622"
                           xFract="0.05540024"
                           y3="3.37613"
                           yFract="0.76317328"
                           z3="10.47298"
                           zFract="0.6219267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28106"
                           xFract="0.42849184"
                           y3="4.27793"
                           yFract="0.96702533"
                           z3="4.19618"
                           zFract="0.24918565"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55642"
                           xFract="0.7560042"
                           y3="0.52893"
                           yFract="0.11956533"
                           z3="6.23753"
                           zFract="0.37040904"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.72777"
                           xFract="0.94911847"
                           y3="1.94074"
                           yFract="0.43870479"
                           z3="0.12617"
                           zFract="0.00749247"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54352"
                           xFract="0.66363891"
                           y3="1.46611"
                           yFract="0.33141449"
                           z3="2.29389"
                           zFract="0.1362202"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77914"
                           xFract="0.31535281"
                           y3="4.13962"
                           yFract="0.93576027"
                           z3="12.56365"
                           zFract="0.7460789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48482"
                           xFract="0.95996845"
                           y3="0.72549"
                           yFract="0.16399789"
                           z3="14.74029"
                           zFract="0.87533633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10836"
                           xFract="0.42049018"
                           y3="3.90801"
                           yFract="0.88340502"
                           z3="8.50364"
                           zFract="0.50497955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96483"
                           xFract="0.4998872"
                           y3="1.01962"
                           yFract="0.23048537"
                           z3="10.42505"
                           zFract="0.61908043"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01362"
                           xFract="0.42424171"
                           y3="1.99788"
                           yFract="0.45162068"
                           z3="4.22512"
                           zFract="0.25090423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.30499"
                           xFract="0.74195794"
                           y3="2.57219"
                           yFract="0.58144365"
                           z3="6.24248"
                           zFract="0.37070299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.39021"
                           xFract="0.92402388"
                           y3="4.03543"
                           yFract="0.91220884"
                           z3="0.07754"
                           zFract="0.00460463"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31327"
                           xFract="0.65809833"
                           y3="3.54794"
                           yFract="0.80201156"
                           z3="2.2007"
                           zFract="0.13068621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60618"
                           xFract="0.32541084"
                           y3="1.82917"
                           yFract="0.41348372"
                           z3="12.6574"
                           zFract="0.75164614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27719"
                           xFract="0.97065815"
                           y3="2.91174"
                           yFract="0.65819909"
                           z3="14.81957"
                           zFract="0.88004429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04956"
                           xFract="0.39509364"
                           y3="1.67774"
                           yFract="0.37925309"
                           z3="8.21258"
                           zFract="0.48769527"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87096"
                           xFract="0.52891157"
                           y3="3.17105"
                           yFract="0.71681554"
                           z3="10.56875"
                           zFract="0.6276139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.492">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39498"
                           xFract="0.94949882"
                           y3="4.25256"
                           yFract="0.96129104"
                           z3="4.20818"
                           zFract="0.24989826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97165"
                           xFract="0.23440881"
                           y3="0.39101"
                           yFract="0.08838796"
                           z3="6.41268"
                           zFract="0.38081013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00319"
                           xFract="0.39714787"
                           y3="1.77623"
                           yFract="0.40151673"
                           z3="16.81372"
                           zFract="0.99846475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06554"
                           xFract="0.13884249"
                           y3="1.34194"
                           yFract="0.30334531"
                           z3="2.24733"
                           zFract="0.13345528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90369"
                           xFract="0.82500535"
                           y3="4.00203"
                           yFract="0.90465867"
                           z3="12.59521"
                           zFract="0.74795305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90562"
                           xFract="0.45262411"
                           y3="0.70401"
                           yFract="0.15914177"
                           z3="14.69234"
                           zFract="0.87248887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24979"
                           xFract="0.87497957"
                           y3="3.84472"
                           yFract="0.86909884"
                           z3="8.37111"
                           zFract="0.4971094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50632"
                           xFract="0.0143508"
                           y3="1.00394"
                           yFract="0.22694037"
                           z3="10.31769"
                           zFract="0.61270497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76484"
                           xFract="0.96936545"
                           y3="2.05567"
                           yFract="0.46468471"
                           z3="4.10409"
                           zFract="0.24371699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17177"
                           xFract="0.27532083"
                           y3="2.73344"
                           yFract="0.61789364"
                           z3="6.39167"
                           zFract="0.37956248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03888"
                           xFract="0.48066097"
                           y3="4.18535"
                           yFract="0.94609771"
                           z3="0.07933"
                           zFract="0.00471093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19347"
                           xFract="0.18513783"
                           y3="3.70517"
                           yFract="0.83755283"
                           z3="2.04967"
                           zFract="0.12171746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13547"
                           xFract="0.81473259"
                           y3="1.77764"
                           yFract="0.40183593"
                           z3="12.6977"
                           zFract="0.75403931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68249"
                           xFract="0.4731598"
                           y3="3.00422"
                           yFract="0.6791036"
                           z3="14.76064"
                           zFract="0.8765448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59181"
                           xFract="0.89632342"
                           y3="1.70912"
                           yFract="0.3863471"
                           z3="8.28415"
                           zFract="0.49194537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67038"
                           xFract="0.05354151"
                           y3="3.36689"
                           yFract="0.76108458"
                           z3="10.47209"
                           zFract="0.62187385"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28229"
                           xFract="0.42806569"
                           y3="4.27629"
                           yFract="0.96665461"
                           z3="4.19843"
                           zFract="0.24931927"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55883"
                           xFract="0.75749322"
                           y3="0.53793"
                           yFract="0.12159978"
                           z3="6.2329"
                           zFract="0.37013409"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.73976"
                           xFract="0.95106784"
                           y3="1.93722"
                           yFract="0.4379091"
                           z3="0.13078"
                           zFract="0.00776623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54267"
                           xFract="0.66316847"
                           y3="1.46342"
                           yFract="0.33080642"
                           z3="2.30291"
                           zFract="0.13675584"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.78775"
                           xFract="0.31322083"
                           y3="4.13567"
                           yFract="0.93486737"
                           z3="12.55076"
                           zFract="0.74531344"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47916"
                           xFract="0.9586095"
                           y3="0.72327"
                           yFract="0.16349606"
                           z3="14.74228"
                           zFract="0.87545451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11799"
                           xFract="0.4205569"
                           y3="3.92528"
                           yFract="0.88730889"
                           z3="8.50017"
                           zFract="0.50477349"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96531"
                           xFract="0.49942056"
                           y3="1.01466"
                           yFract="0.22936417"
                           z3="10.43188"
                           zFract="0.61948602"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99409"
                           xFract="0.42096999"
                           y3="2.00276"
                           yFract="0.4527238"
                           z3="4.21645"
                           zFract="0.25038937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.29624"
                           xFract="0.74110399"
                           y3="2.57979"
                           yFract="0.58316163"
                           z3="6.25772"
                           zFract="0.371608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.3985"
                           xFract="0.92555748"
                           y3="4.03464"
                           yFract="0.91203026"
                           z3="0.07192"
                           zFract="0.00427089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32654"
                           xFract="0.66072438"
                           y3="3.54819"
                           yFract="0.80206808"
                           z3="2.19592"
                           zFract="0.13040236"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59951"
                           xFract="0.32400223"
                           y3="1.82826"
                           yFract="0.41327801"
                           z3="12.65484"
                           zFract="0.75149412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.28668"
                           xFract="0.97204012"
                           y3="2.90753"
                           yFract="0.65724742"
                           z3="14.81674"
                           zFract="0.87987623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05003"
                           xFract="0.39588075"
                           y3="1.68389"
                           yFract="0.3806433"
                           z3="8.2216"
                           zFract="0.48823091"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88928"
                           xFract="0.5330179"
                           y3="3.17565"
                           yFract="0.71785537"
                           z3="10.57069"
                           zFract="0.6277291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14;s6s13s14s22;s2s7s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.493">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39024"
                           xFract="0.94851438"
                           y3="4.25206"
                           yFract="0.96117801"
                           z3="4.21587"
                           zFract="0.25035492"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96785"
                           xFract="0.23372255"
                           y3="0.39152"
                           yFract="0.08850325"
                           z3="6.41243"
                           zFract="0.38079529"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01562"
                           xFract="0.3999463"
                           y3="1.77946"
                           yFract="0.40224687"
                           z3="16.81593"
                           zFract="0.99859599"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06273"
                           xFract="0.13737735"
                           y3="1.32411"
                           yFract="0.29931484"
                           z3="2.24692"
                           zFract="0.13343094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8999"
                           xFract="0.82396276"
                           y3="3.99937"
                           yFract="0.90405737"
                           z3="12.58363"
                           zFract="0.74726539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9141"
                           xFract="0.45405589"
                           y3="0.70199"
                           yFract="0.15868515"
                           z3="14.70061"
                           zFract="0.87297998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2490"
                           xFract="0.87534144"
                           y3="3.84929"
                           yFract="0.87013189"
                           z3="8.35719"
                           zFract="0.49628278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49482"
                           xFract="0.01536673"
                           y3="0.99301"
                           yFract="0.22446964"
                           z3="10.31167"
                           zFract="0.61234748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76324"
                           xFract="0.96985244"
                           y3="2.06275"
                           yFract="0.46628514"
                           z3="4.11147"
                           zFract="0.24415524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16316"
                           xFract="0.2782666"
                           y3="2.74459"
                           yFract="0.6204141"
                           z3="6.40015"
                           zFract="0.38006605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03254"
                           xFract="0.47884904"
                           y3="4.1803"
                           yFract="0.94495616"
                           z3="0.06855"
                           zFract="0.00407077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18961"
                           xFract="0.18469089"
                           y3="3.69453"
                           yFract="0.83514766"
                           z3="2.04478"
                           zFract="0.12142707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11959"
                           xFract="0.81267724"
                           y3="1.78696"
                           yFract="0.40394271"
                           z3="12.69917"
                           zFract="0.75412661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67767"
                           xFract="0.47084183"
                           y3="2.99206"
                           yFract="0.67635484"
                           z3="14.76567"
                           zFract="0.8768435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58493"
                           xFract="0.89621983"
                           y3="1.72012"
                           yFract="0.38883364"
                           z3="8.28683"
                           zFract="0.49210452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67505"
                           xFract="0.05138175"
                           y3="3.35587"
                           yFract="0.75859351"
                           z3="10.4711"
                           zFract="0.62181506"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2824"
                           xFract="0.42786558"
                           y3="4.27471"
                           yFract="0.96629745"
                           z3="4.20129"
                           zFract="0.24948911"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56159"
                           xFract="0.75892756"
                           y3="0.54584"
                           yFract="0.12338783"
                           z3="6.22797"
                           zFract="0.36984133"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.75117"
                           xFract="0.95290141"
                           y3="1.93368"
                           yFract="0.43710888"
                           z3="0.13547"
                           zFract="0.00804474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54113"
                           xFract="0.66249175"
                           y3="1.4601"
                           yFract="0.33005593"
                           z3="2.3099"
                           zFract="0.13717094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79514"
                           xFract="0.31117962"
                           y3="4.13041"
                           yFract="0.93367835"
                           z3="12.53827"
                           zFract="0.74457173"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47374"
                           xFract="0.95735858"
                           y3="0.72159"
                           yFract="0.16311629"
                           z3="14.7445"
                           zFract="0.87558634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12878"
                           xFract="0.42040107"
                           y3="3.94259"
                           yFract="0.89122181"
                           z3="8.49641"
                           zFract="0.50455021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96726"
                           xFract="0.49934116"
                           y3="1.01058"
                           yFract="0.22844188"
                           z3="10.43893"
                           zFract="0.61990468"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97636"
                           xFract="0.4181275"
                           y3="2.00832"
                           yFract="0.45398063"
                           z3="4.20895"
                           zFract="0.24994399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2879"
                           xFract="0.74039925"
                           y3="2.5880"
                           yFract="0.58501749"
                           z3="6.27221"
                           zFract="0.37246847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.40743"
                           xFract="0.92720506"
                           y3="4.03375"
                           yFract="0.91182908"
                           z3="0.06604"
                           zFract="0.00392171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33876"
                           xFract="0.66314376"
                           y3="3.54843"
                           yFract="0.80212233"
                           z3="2.19091"
                           zFract="0.13010484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59236"
                           xFract="0.32250644"
                           y3="1.82741"
                           yFract="0.41308587"
                           z3="12.65192"
                           zFract="0.75132072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29554"
                           xFract="0.97338466"
                           y3="2.90408"
                           yFract="0.65646755"
                           z3="14.81371"
                           zFract="0.8796963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05029"
                           xFract="0.39668214"
                           y3="1.69053"
                           yFract="0.38214427"
                           z3="8.23279"
                           zFract="0.48889542"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90698"
                           xFract="0.5370198"
                           y3="3.1804"
                           yFract="0.71892911"
                           z3="10.57238"
                           zFract="0.62782946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s17s20s25s27;s5s6s13s14;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.494">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38514"
                           xFract="0.9473747"
                           y3="4.25081"
                           yFract="0.96089545"
                           z3="4.2241"
                           zFract="0.25084365"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96435"
                           xFract="0.23300572"
                           y3="0.39124"
                           yFract="0.08843995"
                           z3="6.41054"
                           zFract="0.38068305"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02918"
                           xFract="0.40298741"
                           y3="1.78288"
                           yFract="0.40301997"
                           z3="16.81874"
                           zFract="0.99876286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05979"
                           xFract="0.13596592"
                           y3="1.30653"
                           yFract="0.29534089"
                           z3="2.24467"
                           zFract="0.13329732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89579"
                           xFract="0.82288125"
                           y3="3.99692"
                           yFract="0.90350355"
                           z3="12.57252"
                           zFract="0.74660563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92246"
                           xFract="0.45554668"
                           y3="0.7007"
                           yFract="0.15839355"
                           z3="14.70918"
                           zFract="0.8734889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24886"
                           xFract="0.87589046"
                           y3="3.85439"
                           yFract="0.87128474"
                           z3="8.34355"
                           zFract="0.49547278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.48375"
                           xFract="0.01636742"
                           y3="0.98269"
                           yFract="0.22213681"
                           z3="10.30678"
                           zFract="0.61205709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76049"
                           xFract="0.97015839"
                           y3="2.07022"
                           yFract="0.46797373"
                           z3="4.12085"
                           zFract="0.24471226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15536"
                           xFract="0.28101084"
                           y3="2.75536"
                           yFract="0.62284866"
                           z3="6.40743"
                           zFract="0.38049837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02564"
                           xFract="0.47692071"
                           y3="4.17519"
                           yFract="0.94380104"
                           z3="0.05745"
                           zFract="0.00341161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18649"
                           xFract="0.18402902"
                           y3="3.68327"
                           yFract="0.83260234"
                           z3="2.04028"
                           zFract="0.12115984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10437"
                           xFract="0.81072736"
                           y3="1.79607"
                           yFract="0.40600202"
                           z3="12.69968"
                           zFract="0.75415689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67313"
                           xFract="0.46861484"
                           y3="2.98022"
                           yFract="0.67367841"
                           z3="14.77037"
                           zFract="0.8771226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57804"
                           xFract="0.89617645"
                           y3="1.73167"
                           yFract="0.39144452"
                           z3="8.29006"
                           zFract="0.49229633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68009"
                           xFract="0.04895402"
                           y3="3.34312"
                           yFract="0.75571137"
                           z3="10.46991"
                           zFract="0.62174439"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28148"
                           xFract="0.42788519"
                           y3="4.27329"
                           yFract="0.96597646"
                           z3="4.20473"
                           zFract="0.24969339"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56466"
                           xFract="0.76031182"
                           y3="0.55277"
                           yFract="0.12495436"
                           z3="6.22282"
                           zFract="0.3695355"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.76194"
                           xFract="0.95460291"
                           y3="1.93008"
                           yFract="0.43629511"
                           z3="0.14021"
                           zFract="0.00832622"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53898"
                           xFract="0.66161876"
                           y3="1.4561"
                           yFract="0.32915173"
                           z3="2.31489"
                           zFract="0.13746726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80128"
                           xFract="0.30924861"
                           y3="4.12396"
                           yFract="0.93222033"
                           z3="12.52638"
                           zFract="0.74386566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46863"
                           xFract="0.95621581"
                           y3="0.72033"
                           yFract="0.16283147"
                           z3="14.74687"
                           zFract="0.87572708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14058"
                           xFract="0.42003847"
                           y3="3.95982"
                           yFract="0.89511665"
                           z3="8.49247"
                           zFract="0.50431623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97067"
                           xFract="0.49964365"
                           y3="1.00735"
                           yFract="0.22771174"
                           z3="10.44616"
                           zFract="0.62033402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96065"
                           xFract="0.41575279"
                           y3="2.01452"
                           yFract="0.45538214"
                           z3="4.20271"
                           zFract="0.24957343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28005"
                           xFract="0.73984468"
                           y3="2.59669"
                           yFract="0.58698187"
                           z3="6.28577"
                           zFract="0.37327372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.41691"
                           xFract="0.92895015"
                           y3="4.03277"
                           yFract="0.91160755"
                           z3="0.05993"
                           zFract="0.00355888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34985"
                           xFract="0.66533626"
                           y3="3.54862"
                           yFract="0.80216529"
                           z3="2.18568"
                           zFract="0.12979427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5847"
                           xFract="0.32091308"
                           y3="1.82658"
                           yFract="0.41289825"
                           z3="12.64868"
                           zFract="0.75112831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3037"
                           xFract="0.97468033"
                           y3="2.90141"
                           yFract="0.655864"
                           z3="14.81055"
                           zFract="0.87950865"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05027"
                           xFract="0.39747731"
                           y3="1.6976"
                           yFract="0.38374244"
                           z3="8.2460"
                           zFract="0.48967988"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.92384"
                           xFract="0.54086518"
                           y3="3.18522"
                           yFract="0.72001868"
                           z3="10.57363"
                           zFract="0.62790369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6s13;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s20s25s27;s5s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.495">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37972"
                           xFract="0.9460876"
                           y3="4.24881"
                           yFract="0.96044335"
                           z3="4.23281"
                           zFract="0.25136089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9612"
                           xFract="0.2322896"
                           y3="0.39036"
                           yFract="0.08824103"
                           z3="6.40715"
                           zFract="0.38048174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04382"
                           xFract="0.40625691"
                           y3="1.78645"
                           yFract="0.40382697"
                           z3="16.82219"
                           zFract="0.99896773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05674"
                           xFract="0.13461784"
                           y3="1.28932"
                           yFract="0.29145057"
                           z3="2.24068"
                           zFract="0.13306038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89135"
                           xFract="0.82177131"
                           y3="3.99479"
                           yFract="0.90302206"
                           z3="12.56206"
                           zFract="0.74598448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9306"
                           xFract="0.45707352"
                           y3="0.70011"
                           yFract="0.15826018"
                           z3="14.71785"
                           zFract="0.87400376"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24927"
                           xFract="0.87661496"
                           y3="3.86009"
                           yFract="0.87257323"
                           z3="8.33036"
                           zFract="0.49468951"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47315"
                           xFract="0.01735523"
                           y3="0.97307"
                           yFract="0.21996221"
                           z3="10.30298"
                           zFract="0.61183143"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75652"
                           xFract="0.97026054"
                           y3="2.0780"
                           yFract="0.4697324"
                           z3="4.13206"
                           zFract="0.24537796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14845"
                           xFract="0.28353113"
                           y3="2.76569"
                           yFract="0.62518375"
                           z3="6.41352"
                           zFract="0.38086002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01835"
                           xFract="0.47491037"
                           y3="4.17003"
                           yFract="0.94263462"
                           z3="0.04618"
                           zFract="0.00274235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1840"
                           xFract="0.18317712"
                           y3="3.67142"
                           yFract="0.82992365"
                           z3="2.03624"
                           zFract="0.12091993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08986"
                           xFract="0.80887804"
                           y3="1.80484"
                           yFract="0.40798448"
                           z3="12.69926"
                           zFract="0.75413195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66896"
                           xFract="0.4665021"
                           y3="2.96875"
                           yFract="0.67108561"
                           z3="14.77466"
                           zFract="0.87737736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57126"
                           xFract="0.89620773"
                           y3="1.74369"
                           yFract="0.39416164"
                           z3="8.29381"
                           zFract="0.49251902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68536"
                           xFract="0.04629478"
                           y3="3.32872"
                           yFract="0.75245626"
                           z3="10.46844"
                           zFract="0.6216571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27961"
                           xFract="0.42811677"
                           y3="4.2721"
                           yFract="0.96570746"
                           z3="4.20866"
                           zFract="0.24992677"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56798"
                           xFract="0.76164782"
                           y3="0.55884"
                           yFract="0.12632648"
                           z3="6.21756"
                           zFract="0.36922314"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.77205"
                           xFract="0.95616503"
                           y3="1.92639"
                           yFract="0.43546099"
                           z3="0.14496"
                           zFract="0.00860829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53627"
                           xFract="0.66056154"
                           y3="1.45144"
                           yFract="0.32809834"
                           z3="2.31794"
                           zFract="0.13764838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80615"
                           xFract="0.30744754"
                           y3="4.11646"
                           yFract="0.93052495"
                           z3="12.51527"
                           zFract="0.7432059"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46387"
                           xFract="0.95517998"
                           y3="0.71941"
                           yFract="0.1626235"
                           z3="14.74931"
                           zFract="0.87587198"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15324"
                           xFract="0.41948942"
                           y3="3.97689"
                           yFract="0.89897532"
                           z3="8.48847"
                           zFract="0.5040787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97552"
                           xFract="0.5003162"
                           y3="1.0049"
                           yFract="0.22715792"
                           z3="10.45355"
                           zFract="0.62077287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9471"
                           xFract="0.41386875"
                           y3="2.02132"
                           yFract="0.45691927"
                           z3="4.1978"
                           zFract="0.24928186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.27273"
                           xFract="0.73943117"
                           y3="2.60571"
                           yFract="0.58902083"
                           z3="6.2982"
                           zFract="0.37401186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.42685"
                           xFract="0.93077964"
                           y3="4.03174"
                           yFract="0.91137472"
                           z3="0.0536"
                           zFract="0.00318298"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35971"
                           xFract="0.66727555"
                           y3="3.5487"
                           yFract="0.80218337"
                           z3="2.18023"
                           zFract="0.12947062"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57653"
                           xFract="0.31922213"
                           y3="1.82577"
                           yFract="0.41271515"
                           z3="12.64514"
                           zFract="0.75091809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31112"
                           xFract="0.97592267"
                           y3="2.89955"
                           yFract="0.65544355"
                           z3="14.80731"
                           zFract="0.87931624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04989"
                           xFract="0.3982427"
                           y3="1.70503"
                           yFract="0.38542199"
                           z3="8.26102"
                           zFract="0.49057182"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.93965"
                           xFract="0.54450387"
                           y3="3.19003"
                           yFract="0.72110598"
                           z3="10.57429"
                           zFract="0.62794289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s20s25s27;s5s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.496">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37401"
                           xFract="0.94466575"
                           y3="4.24612"
                           yFract="0.95983528"
                           z3="4.24189"
                           zFract="0.25190009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95847"
                           xFract="0.23160936"
                           y3="0.38907"
                           yFract="0.08794942"
                           z3="6.40243"
                           zFract="0.38020145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05947"
                           xFract="0.40973882"
                           y3="1.79015"
                           yFract="0.40466336"
                           z3="16.82632"
                           zFract="0.99921299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05364"
                           xFract="0.13333267"
                           y3="1.27258"
                           yFract="0.2876665"
                           z3="2.23509"
                           zFract="0.13272843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88661"
                           xFract="0.82065124"
                           y3="3.99309"
                           yFract="0.90263778"
                           z3="12.55244"
                           zFract="0.7454132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93844"
                           xFract="0.4586151"
                           y3="0.70017"
                           yFract="0.15827374"
                           z3="14.72643"
                           zFract="0.87451327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25012"
                           xFract="0.87750246"
                           y3="3.86647"
                           yFract="0.87401543"
                           z3="8.31777"
                           zFract="0.49394186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46306"
                           xFract="0.01833361"
                           y3="0.96425"
                           yFract="0.21796846"
                           z3="10.30022"
                           zFract="0.61166753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75126"
                           xFract="0.97013501"
                           y3="2.0860"
                           yFract="0.4715408"
                           z3="4.14488"
                           zFract="0.24613926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14248"
                           xFract="0.28580862"
                           y3="2.7755"
                           yFract="0.6274013"
                           z3="6.41843"
                           zFract="0.38115159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01081"
                           xFract="0.47284657"
                           y3="4.16483"
                           yFract="0.94145916"
                           z3="0.03486"
                           zFract="0.00207012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18207"
                           xFract="0.18215344"
                           y3="3.65902"
                           yFract="0.82712063"
                           z3="2.03272"
                           zFract="0.1207109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07608"
                           xFract="0.8071219"
                           y3="1.81317"
                           yFract="0.40986747"
                           z3="12.69794"
                           zFract="0.75405357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66523"
                           xFract="0.46452297"
                           y3="2.9577"
                           yFract="0.66858776"
                           z3="14.77848"
                           zFract="0.87760421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56466"
                           xFract="0.89631606"
                           y3="1.75608"
                           yFract="0.39696239"
                           z3="8.29806"
                           zFract="0.4927714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6907"
                           xFract="0.04344891"
                           y3="3.31279"
                           yFract="0.74885528"
                           z3="10.46662"
                           zFract="0.62154902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27687"
                           xFract="0.42855144"
                           y3="4.2712"
                           yFract="0.96550402"
                           z3="4.21302"
                           zFract="0.25018568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57149"
                           xFract="0.76293399"
                           y3="0.56414"
                           yFract="0.12752455"
                           z3="6.2123"
                           zFract="0.36891078"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.78146"
                           xFract="0.95757768"
                           y3="1.92259"
                           yFract="0.434602"
                           z3="0.14966"
                           zFract="0.0088874"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53311"
                           xFract="0.65934163"
                           y3="1.44612"
                           yFract="0.32689576"
                           z3="2.31916"
                           zFract="0.13772083"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80975"
                           xFract="0.30578886"
                           y3="4.10802"
                           yFract="0.92861709"
                           z3="12.50511"
                           zFract="0.74260256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45951"
                           xFract="0.95425072"
                           y3="0.71874"
                           yFract="0.16247205"
                           z3="14.75174"
                           zFract="0.87601628"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1666"
                           xFract="0.41877622"
                           y3="3.99372"
                           yFract="0.90277973"
                           z3="8.48449"
                           zFract="0.50384235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98178"
                           xFract="0.50134502"
                           y3="1.00316"
                           yFract="0.2267646"
                           z3="10.46107"
                           zFract="0.62121944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93583"
                           xFract="0.41248982"
                           y3="2.02864"
                           yFract="0.45857396"
                           z3="4.19422"
                           zFract="0.24906926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26599"
                           xFract="0.73914816"
                           y3="2.61488"
                           yFract="0.59109371"
                           z3="6.30936"
                           zFract="0.37467459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.43716"
                           xFract="0.9326759"
                           y3="4.03066"
                           yFract="0.91113059"
                           z3="0.04706"
                           zFract="0.00279461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.36828"
                           xFract="0.66894308"
                           y3="3.54861"
                           yFract="0.80216303"
                           z3="2.17459"
                           zFract="0.1291357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56783"
                           xFract="0.31742403"
                           y3="1.82493"
                           yFract="0.41252526"
                           z3="12.64133"
                           zFract="0.75069184"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31775"
                           xFract="0.97710418"
                           y3="2.89852"
                           yFract="0.65521072"
                           z3="14.80406"
                           zFract="0.87912325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04907"
                           xFract="0.39895359"
                           y3="1.71274"
                           yFract="0.38716484"
                           z3="8.27765"
                           zFract="0.49155938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.95422"
                           xFract="0.54788738"
                           y3="3.19473"
                           yFract="0.72216842"
                           z3="10.5742"
                           zFract="0.62793754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s4s11s12s20s25s27;s5s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.497">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36806"
                           xFract="0.94312683"
                           y3="4.24281"
                           yFract="0.95908705"
                           z3="4.25122"
                           zFract="0.25245415"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95621"
                           xFract="0.23099852"
                           y3="0.38758"
                           yFract="0.08761261"
                           z3="6.39656"
                           zFract="0.37985286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07605"
                           xFract="0.41341749"
                           y3="1.79398"
                           yFract="0.40552913"
                           z3="16.83114"
                           zFract="0.99949922"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0505"
                           xFract="0.13212201"
                           y3="1.25643"
                           yFract="0.28401579"
                           z3="2.22808"
                           zFract="0.13231214"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88157"
                           xFract="0.81953348"
                           y3="3.99193"
                           yFract="0.90237556"
                           z3="12.5438"
                           zFract="0.74490013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9459"
                           xFract="0.46015236"
                           y3="0.70085"
                           yFract="0.15842746"
                           z3="14.73473"
                           zFract="0.87500616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25129"
                           xFract="0.87853851"
                           y3="3.87361"
                           yFract="0.87562942"
                           z3="8.30593"
                           zFract="0.49323876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45348"
                           xFract="0.01930936"
                           y3="0.95629"
                           yFract="0.2161691"
                           z3="10.29844"
                           zFract="0.61156183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74468"
                           xFract="0.96976352"
                           y3="2.09411"
                           yFract="0.47337406"
                           z3="4.15909"
                           zFract="0.2469831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13748"
                           xFract="0.28783179"
                           y3="2.78474"
                           yFract="0.62949"
                           z3="6.42219"
                           zFract="0.38137487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00319"
                           xFract="0.47076147"
                           y3="4.15958"
                           yFract="0.9402724"
                           z3="0.02362"
                           zFract="0.00140265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1806"
                           xFract="0.1809798"
                           y3="3.64609"
                           yFract="0.8241978"
                           z3="2.02978"
                           zFract="0.12053631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06307"
                           xFract="0.80545434"
                           y3="1.82095"
                           yFract="0.41162613"
                           z3="12.69574"
                           zFract="0.75392292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6620"
                           xFract="0.46269259"
                           y3="2.9471"
                           yFract="0.66619163"
                           z3="14.78178"
                           zFract="0.87780017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55833"
                           xFract="0.8965089"
                           y3="1.76875"
                           yFract="0.39982644"
                           z3="8.30275"
                           zFract="0.49304992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69597"
                           xFract="0.0404585"
                           y3="3.29546"
                           yFract="0.74493784"
                           z3="10.4644"
                           zFract="0.62141719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27337"
                           xFract="0.42917671"
                           y3="4.27067"
                           yFract="0.96538421"
                           z3="4.2177"
                           zFract="0.2504636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57512"
                           xFract="0.76417131"
                           y3="0.5688"
                           yFract="0.12857794"
                           z3="6.20717"
                           zFract="0.36860614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.79018"
                           xFract="0.95883717"
                           y3="1.91863"
                           yFract="0.43370684"
                           z3="0.15427"
                           zFract="0.00916116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52958"
                           xFract="0.65797582"
                           y3="1.44015"
                           yFract="0.32554624"
                           z3="2.31867"
                           zFract="0.13769173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81209"
                           xFract="0.30428529"
                           y3="4.09877"
                           yFract="0.92652613"
                           z3="12.49602"
                           zFract="0.74206276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45558"
                           xFract="0.95342485"
                           y3="0.71824"
                           yFract="0.16235902"
                           z3="14.75408"
                           zFract="0.87615524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18051"
                           xFract="0.41791917"
                           y3="4.01023"
                           yFract="0.90651181"
                           z3="8.4806"
                           zFract="0.50361135"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98939"
                           xFract="0.5027082"
                           y3="1.00204"
                           yFract="0.22651142"
                           z3="10.46871"
                           zFract="0.62167313"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92686"
                           xFract="0.41161089"
                           y3="2.0364"
                           yFract="0.4603281"
                           z3="4.19194"
                           zFract="0.24893387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25988"
                           xFract="0.73898961"
                           y3="2.62406"
                           yFract="0.59316884"
                           z3="6.31913"
                           zFract="0.37525477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.44775"
                           xFract="0.93462586"
                           y3="4.02957"
                           yFract="0.9108842"
                           z3="0.04036"
                           zFract="0.00239674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.37551"
                           xFract="0.67032455"
                           y3="3.54831"
                           yFract="0.80209522"
                           z3="2.16876"
                           zFract="0.12878949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55864"
                           xFract="0.31552436"
                           y3="1.82404"
                           yFract="0.41232408"
                           z3="12.63727"
                           zFract="0.75045074"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32354"
                           xFract="0.97821618"
                           y3="2.89833"
                           yFract="0.65516777"
                           z3="14.80082"
                           zFract="0.87893084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04776"
                           xFract="0.39959682"
                           y3="1.7207"
                           yFract="0.38896419"
                           z3="8.29562"
                           zFract="0.49262651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.96738"
                           xFract="0.55097226"
                           y3="3.19923"
                           yFract="0.72318565"
                           z3="10.57322"
                           zFract="0.62787934"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
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                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s11s12s20s25s27;s5s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.498">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36192"
                           xFract="0.94148743"
                           y3="4.23894"
                           yFract="0.95821223"
                           z3="4.26064"
                           zFract="0.25301354"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95449"
                           xFract="0.23049453"
                           y3="0.3861"
                           yFract="0.08727805"
                           z3="6.38972"
                           zFract="0.37944668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.09346"
                           xFract="0.41727107"
                           y3="1.79792"
                           yFract="0.40641977"
                           z3="16.83667"
                           zFract="0.99982761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04734"
                           xFract="0.13099213"
                           y3="1.24096"
                           yFract="0.2805188"
                           z3="2.21984"
                           zFract="0.13182282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87624"
                           xFract="0.81843015"
                           y3="3.9914"
                           yFract="0.90225575"
                           z3="12.53629"
                           zFract="0.74445415"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95293"
                           xFract="0.46167326"
                           y3="0.70213"
                           yFract="0.15871681"
                           z3="14.74257"
                           zFract="0.87547173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25266"
                           xFract="0.87970865"
                           y3="3.88159"
                           yFract="0.8774333"
                           z3="8.2950"
                           zFract="0.49258969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.44442"
                           xFract="0.0202839"
                           y3="0.94922"
                           yFract="0.21457093"
                           z3="10.29761"
                           zFract="0.61151254"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73679"
                           xFract="0.96913557"
                           y3="2.10222"
                           yFract="0.47520732"
                           z3="4.17444"
                           zFract="0.24789465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1335"
                           xFract="0.28958182"
                           y3="2.79333"
                           yFract="0.63143177"
                           z3="6.42487"
                           zFract="0.38153402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.00439"
                           xFract="0.4686774"
                           y3="4.15427"
                           yFract="0.93907207"
                           z3="0.0126"
                           zFract="0.00074824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1795"
                           xFract="0.17967947"
                           y3="3.63268"
                           yFract="0.82116648"
                           z3="2.02748"
                           zFract="0.12039973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05082"
                           xFract="0.80386322"
                           y3="1.82809"
                           yFract="0.41324013"
                           z3="12.69273"
                           zFract="0.75374418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65933"
                           xFract="0.46102834"
                           y3="2.9370"
                           yFract="0.66390853"
                           z3="14.78452"
                           zFract="0.87796288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.55233"
                           xFract="0.89678442"
                           y3="1.78158"
                           yFract="0.40272666"
                           z3="8.30784"
                           zFract="0.49335218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70102"
                           xFract="0.03736875"
                           y3="3.27687"
                           yFract="0.74073557"
                           z3="10.46175"
                           zFract="0.62125982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26922"
                           xFract="0.42997444"
                           y3="4.27054"
                           yFract="0.96535483"
                           z3="4.22264"
                           zFract="0.25075695"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57881"
                           xFract="0.76536161"
                           y3="0.57294"
                           yFract="0.12951379"
                           z3="6.20228"
                           zFract="0.36831575"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.79821"
                           xFract="0.95994124"
                           y3="1.91449"
                           yFract="0.432771"
                           z3="0.15871"
                           zFract="0.00942482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52578"
                           xFract="0.65648481"
                           y3="1.43354"
                           yFract="0.32405205"
                           z3="2.3166"
                           zFract="0.13756881"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81323"
                           xFract="0.30293978"
                           y3="4.08884"
                           yFract="0.92428145"
                           z3="12.48812"
                           zFract="0.74159363"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45213"
                           xFract="0.95270765"
                           y3="0.71787"
                           yFract="0.16227538"
                           z3="14.7563"
                           zFract="0.87628707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19482"
                           xFract="0.41693861"
                           y3="4.02634"
                           yFract="0.91015347"
                           z3="8.47685"
                           zFract="0.50338866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99826"
                           xFract="0.50437682"
                           y3="1.00144"
                           yFract="0.22637579"
                           z3="10.47645"
                           zFract="0.62213276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9202"
                           xFract="0.41122146"
                           y3="2.04449"
                           yFract="0.46215684"
                           z3="4.19088"
                           zFract="0.24887092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25442"
                           xFract="0.73893909"
                           y3="2.63307"
                           yFract="0.59520555"
                           z3="6.32741"
                           zFract="0.37574647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.45853"
                           xFract="0.93661526"
                           y3="4.0285"
                           yFract="0.91064233"
                           z3="0.03351"
                           zFract="0.00198996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38135"
                           xFract="0.67140226"
                           y3="3.54773"
                           yFract="0.80196411"
                           z3="2.16276"
                           zFract="0.12843319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54895"
                           xFract="0.31351551"
                           y3="1.82305"
                           yFract="0.41210028"
                           z3="12.63298"
                           zFract="0.75019599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32848"
                           xFract="0.9792556"
                           y3="2.89897"
                           yFract="0.65531244"
                           z3="14.79764"
                           zFract="0.878742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04588"
                           xFract="0.40014994"
                           y3="1.72885"
                           yFract="0.3908065"
                           z3="8.31468"
                           zFract="0.49375837"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.97894"
                           xFract="0.55371227"
                           y3="3.20345"
                           yFract="0.72413958"
                           z3="10.57122"
                           zFract="0.62776058"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11s19;s1s11s12s20s25s27;s5s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.499">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35562"
                           xFract="0.93976584"
                           y3="4.23462"
                           yFract="0.9572357"
                           z3="4.27003"
                           zFract="0.25357116"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95335"
                           xFract="0.23012556"
                           y3="0.38481"
                           yFract="0.08698645"
                           z3="6.38208"
                           zFract="0.37899298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.11162"
                           xFract="0.4212873"
                           y3="1.8020"
                           yFract="0.40734206"
                           z3="0.00332"
                           zFract="0.00019715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04416"
                           xFract="0.12995659"
                           y3="1.22629"
                           yFract="0.27720265"
                           z3="2.21061"
                           zFract="0.13127471"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87066"
                           xFract="0.81735587"
                           y3="3.99156"
                           yFract="0.90229192"
                           z3="12.53003"
                           zFract="0.74408241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95946"
                           xFract="0.46315957"
                           y3="0.70397"
                           yFract="0.15913274"
                           z3="14.74981"
                           zFract="0.87590167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25412"
                           xFract="0.88099926"
                           y3="3.89048"
                           yFract="0.87944288"
                           z3="8.28511"
                           zFract="0.49200238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43587"
                           xFract="0.02126372"
                           y3="0.94308"
                           yFract="0.21318299"
                           z3="10.29768"
                           zFract="0.6115167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72763"
                           xFract="0.96824995"
                           y3="2.11025"
                           yFract="0.4770225"
                           z3="4.19069"
                           zFract="0.24885964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13053"
                           xFract="0.29105388"
                           y3="2.80121"
                           yFract="0.63321305"
                           z3="6.42652"
                           zFract="0.38163201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.01179"
                           xFract="0.4666218"
                           y3="4.1489"
                           yFract="0.93785818"
                           z3="0.00194"
                           zFract="0.0001152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17871"
                           xFract="0.17826534"
                           y3="3.6188"
                           yFract="0.81802891"
                           z3="2.02586"
                           zFract="0.12030353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03936"
                           xFract="0.8023465"
                           y3="1.83452"
                           yFract="0.41469363"
                           z3="12.68896"
                           zFract="0.7535203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65726"
                           xFract="0.45953807"
                           y3="2.9274"
                           yFract="0.66173845"
                           z3="14.78666"
                           zFract="0.87808997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54675"
                           xFract="0.89715008"
                           y3="1.79448"
                           yFract="0.4056427"
                           z3="8.31329"
                           zFract="0.49367582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70573"
                           xFract="0.0342235"
                           y3="3.2572"
                           yFract="0.73628917"
                           z3="10.45866"
                           zFract="0.62107632"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26451"
                           xFract="0.43093492"
                           y3="4.27088"
                           yFract="0.96543169"
                           z3="4.22771"
                           zFract="0.25105803"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58251"
                           xFract="0.76650752"
                           y3="0.57667"
                           yFract="0.13035695"
                           z3="6.19778"
                           zFract="0.36804853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.80557"
                           xFract="0.96089154"
                           y3="1.91015"
                           yFract="0.43178994"
                           z3="0.16292"
                           zFract="0.00967483"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5218"
                           xFract="0.65489076"
                           y3="1.42633"
                           yFract="0.32242223"
                           z3="2.31311"
                           zFract="0.13736156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.8132"
                           xFract="0.30175776"
                           y3="4.07833"
                           yFract="0.92190567"
                           z3="12.48146"
                           zFract="0.74119813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44917"
                           xFract="0.95209314"
                           y3="0.71756"
                           yFract="0.16220531"
                           z3="14.75832"
                           zFract="0.87640703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20939"
                           xFract="0.41585516"
                           y3="4.04199"
                           yFract="0.91369115"
                           z3="8.47329"
                           zFract="0.50317725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00833"
                           xFract="0.5063267"
                           y3="1.00125"
                           yFract="0.22633285"
                           z3="10.48427"
                           zFract="0.62259714"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91578"
                           xFract="0.41129316"
                           y3="2.05278"
                           yFract="0.46403079"
                           z3="4.19094"
                           zFract="0.24887448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24964"
                           xFract="0.73898439"
                           y3="2.64175"
                           yFract="0.59716766"
                           z3="6.33413"
                           zFract="0.37614553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.46943"
                           xFract="0.93863155"
                           y3="4.02746"
                           yFract="0.91040724"
                           z3="0.02655"
                           zFract="0.00157664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38577"
                           xFract="0.67216582"
                           y3="3.54683"
                           yFract="0.80176066"
                           z3="2.15662"
                           zFract="0.12806857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53882"
                           xFract="0.31140808"
                           y3="1.82195"
                           yFract="0.41185163"
                           z3="12.62848"
                           zFract="0.74992876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33255"
                           xFract="0.98021851"
                           y3="2.90044"
                           yFract="0.65564474"
                           z3="14.79454"
                           zFract="0.87855791"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0434"
                           xFract="0.40060481"
                           y3="1.73717"
                           yFract="0.39268723"
                           z3="8.33455"
                           zFract="0.49493832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.98876"
                           xFract="0.55607095"
                           y3="3.20731"
                           yFract="0.72501213"
                           z3="10.56812"
                           zFract="0.62757649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s6;s7;s8;s1s10s12;s2s9s15;;s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s3s11s19;s1s11s12s20s25s27;s5s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.500">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34924"
                           xFract="0.93798904"
                           y3="4.22995"
                           yFract="0.95618004"
                           z3="4.27921"
                           zFract="0.2541163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95283"
                           xFract="0.22991978"
                           y3="0.38389"
                           yFract="0.08677848"
                           z3="6.37382"
                           zFract="0.37850247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.13043"
                           xFract="0.42544434"
                           y3="1.8062"
                           yFract="0.40829147"
                           z3="0.01023"
                           zFract="0.0006075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04095"
                           xFract="0.12902524"
                           y3="1.21249"
                           yFract="0.27408316"
                           z3="2.20061"
                           zFract="0.13068087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86486"
                           xFract="0.81632441"
                           y3="3.99248"
                           yFract="0.90249988"
                           z3="12.52511"
                           zFract="0.74379024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96543"
                           xFract="0.46459954"
                           y3="0.70637"
                           yFract="0.15967526"
                           z3="14.75628"
                           zFract="0.87628588"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25556"
                           xFract="0.88239446"
                           y3="3.90033"
                           yFract="0.88166947"
                           z3="8.27638"
                           zFract="0.49148396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4278"
                           xFract="0.02225468"
                           y3="0.93787"
                           yFract="0.21200527"
                           z3="10.2986"
                           zFract="0.61157133"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71726"
                           xFract="0.96710599"
                           y3="2.11809"
                           yFract="0.47879473"
                           z3="4.20761"
                           zFract="0.24986441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12858"
                           xFract="0.29224149"
                           y3="2.80834"
                           yFract="0.63482478"
                           z3="6.42724"
                           zFract="0.38167476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.01888"
                           xFract="0.46461558"
                           y3="4.14343"
                           yFract="0.93662169"
                           z3="16.83133"
                           zFract="0.9995105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17816"
                           xFract="0.17675675"
                           y3="3.6045"
                           yFract="0.81479639"
                           z3="2.02498"
                           zFract="0.12025127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02868"
                           xFract="0.80089433"
                           y3="1.84017"
                           yFract="0.4159708"
                           z3="12.68451"
                           zFract="0.75325604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65583"
                           xFract="0.45823299"
                           y3="2.91833"
                           yFract="0.65968818"
                           z3="14.78818"
                           zFract="0.87818023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54163"
                           xFract="0.89760126"
                           y3="1.80734"
                           yFract="0.4085497"
                           z3="8.31903"
                           zFract="0.49401669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70995"
                           xFract="0.0310747"
                           y3="3.23665"
                           yFract="0.73164384"
                           z3="10.45513"
                           zFract="0.6208667"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25934"
                           xFract="0.43203971"
                           y3="4.2717"
                           yFract="0.96561705"
                           z3="4.23284"
                           zFract="0.25136267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58614"
                           xFract="0.76760356"
                           y3="0.58008"
                           yFract="0.13112778"
                           z3="6.1938"
                           zFract="0.36781218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.81228"
                           xFract="0.96168859"
                           y3="1.90558"
                           yFract="0.4307569"
                           z3="0.16682"
                           zFract="0.00990643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51774"
                           xFract="0.65321662"
                           y3="1.41855"
                           yFract="0.32066356"
                           z3="2.30834"
                           zFract="0.1370783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81207"
                           xFract="0.30073908"
                           y3="4.06736"
                           yFract="0.9194259"
                           z3="12.4761"
                           zFract="0.74087984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44672"
                           xFract="0.95158074"
                           y3="0.71727"
                           yFract="0.16213975"
                           z3="14.7601"
                           zFract="0.87651273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22408"
                           xFract="0.41468945"
                           y3="4.05712"
                           yFract="0.91711128"
                           z3="8.46993"
                           zFract="0.50297772"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01948"
                           xFract="0.50852304"
                           y3="1.00137"
                           yFract="0.22635998"
                           z3="10.49214"
                           zFract="0.6230645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91351"
                           xFract="0.41179593"
                           y3="2.06116"
                           yFract="0.46592509"
                           z3="4.1920"
                           zFract="0.24893743"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24553"
                           xFract="0.7391066"
                           y3="2.64995"
                           yFract="0.59902127"
                           z3="6.33927"
                           zFract="0.37645076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.48038"
                           xFract="0.94066554"
                           y3="4.02649"
                           yFract="0.91018797"
                           z3="0.01951"
                           zFract="0.00115858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38876"
                           xFract="0.67260648"
                           y3="3.54555"
                           yFract="0.80147132"
                           z3="2.15035"
                           zFract="0.12769623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52828"
                           xFract="0.30920231"
                           y3="1.82069"
                           yFract="0.4115668"
                           z3="12.62379"
                           zFract="0.74965025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33575"
                           xFract="0.98110039"
                           y3="2.9027"
                           yFract="0.65615561"
                           z3="14.79152"
                           zFract="0.87837857"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.04028"
                           xFract="0.40095474"
                           y3="1.74567"
                           yFract="0.39460866"
                           z3="8.35499"
                           zFract="0.49615213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99673"
                           xFract="0.55802114"
                           y3="3.21076"
                           yFract="0.72579201"
                           z3="10.56385"
                           zFract="0.62732292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s3s19;s1s12s20s25s27;s5s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.501">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3428"
                           xFract="0.93617223"
                           y3="4.22503"
                           yFract="0.95506788"
                           z3="4.28802"
                           zFract="0.25463947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95297"
                           xFract="0.2299031"
                           y3="0.3835"
                           yFract="0.08669032"
                           z3="6.36509"
                           zFract="0.37798405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.14976"
                           xFract="0.42971675"
                           y3="1.81052"
                           yFract="0.40926801"
                           z3="0.01781"
                           zFract="0.00105763"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0377"
                           xFract="0.12821024"
                           y3="1.19965"
                           yFract="0.27118068"
                           z3="2.19006"
                           zFract="0.13005437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85886"
                           xFract="0.81534084"
                           y3="3.99417"
                           yFract="0.9028819"
                           z3="12.52158"
                           zFract="0.74358062"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9708"
                           xFract="0.46598196"
                           y3="0.7093"
                           yFract="0.16033759"
                           z3="14.76186"
                           zFract="0.87661724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25688"
                           xFract="0.88388145"
                           y3="3.9112"
                           yFract="0.88412664"
                           z3="8.26889"
                           zFract="0.49103918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.42018"
                           xFract="0.0232604"
                           y3="0.93357"
                           yFract="0.21103326"
                           z3="10.30035"
                           zFract="0.61167525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70577"
                           xFract="0.96571225"
                           y3="2.12566"
                           yFract="0.48050592"
                           z3="4.22496"
                           zFract="0.25089472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12763"
                           xFract="0.29314179"
                           y3="2.81466"
                           yFract="0.63625342"
                           z3="6.42711"
                           zFract="0.38166704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.02557"
                           xFract="0.46267636"
                           y3="4.13786"
                           yFract="0.93536259"
                           z3="16.82175"
                           zFract="0.99894161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17779"
                           xFract="0.17516884"
                           y3="3.58981"
                           yFract="0.81147572"
                           z3="2.02486"
                           zFract="0.12024414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01877"
                           xFract="0.79949908"
                           y3="1.84499"
                           yFract="0.41706036"
                           z3="12.67948"
                           zFract="0.75295734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65507"
                           xFract="0.45712123"
                           y3="2.90981"
                           yFract="0.65776223"
                           z3="14.78907"
                           zFract="0.87823308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53701"
                           xFract="0.89813451"
                           y3="1.82006"
                           yFract="0.41142505"
                           z3="8.3250"
                           zFract="0.49437121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7136"
                           xFract="0.02795725"
                           y3="3.21539"
                           yFract="0.72683802"
                           z3="10.4512"
                           zFract="0.62063332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25384"
                           xFract="0.43326674"
                           y3="4.27303"
                           yFract="0.9659177"
                           z3="4.23791"
                           zFract="0.25166375"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58967"
                           xFract="0.76865403"
                           y3="0.58326"
                           yFract="0.13184662"
                           z3="6.19046"
                           zFract="0.36761384"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.81837"
                           xFract="0.96233489"
                           y3="1.90075"
                           yFract="0.42966508"
                           z3="0.17033"
                           zFract="0.01011486"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51368"
                           xFract="0.65148031"
                           y3="1.41022"
                           yFract="0.31878056"
                           z3="2.30246"
                           zFract="0.13672912"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80992"
                           xFract="0.2998794"
                           y3="4.05603"
                           yFract="0.91686476"
                           z3="12.47206"
                           zFract="0.74063992"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44479"
                           xFract="0.95116901"
                           y3="0.71697"
                           yFract="0.16207194"
                           z3="14.76161"
                           zFract="0.8766024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23878"
                           xFract="0.41345735"
                           y3="4.07168"
                           yFract="0.92040256"
                           z3="8.4668"
                           zFract="0.50279185"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03161"
                           xFract="0.51093383"
                           y3="1.00169"
                           yFract="0.22643231"
                           z3="10.50005"
                           zFract="0.62353422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91323"
                           xFract="0.41268487"
                           y3="2.06951"
                           yFract="0.46781261"
                           z3="4.19394"
                           zFract="0.24905263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2421"
                           xFract="0.73929073"
                           y3="2.65752"
                           yFract="0.60073247"
                           z3="6.34282"
                           zFract="0.37666157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.49129"
                           xFract="0.94270188"
                           y3="4.02561"
                           yFract="0.90998905"
                           z3="0.01245"
                           zFract="0.00073933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.39031"
                           xFract="0.67271778"
                           y3="3.54385"
                           yFract="0.80108704"
                           z3="2.14397"
                           zFract="0.12731736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51739"
                           xFract="0.30690767"
                           y3="1.81925"
                           yFract="0.41124129"
                           z3="12.61892"
                           zFract="0.74936105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3381"
                           xFract="0.98190403"
                           y3="2.90574"
                           yFract="0.6568428"
                           z3="14.78858"
                           zFract="0.87820398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03651"
                           xFract="0.40119889"
                           y3="1.75436"
                           yFract="0.39657303"
                           z3="8.37575"
                           zFract="0.49738494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00276"
                           xFract="0.55953954"
                           y3="3.21375"
                           yFract="0.7264679"
                           z3="10.55838"
                           zFract="0.62699809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s3s19;s1s12s20s25s27;s5s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.502">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33636"
                           xFract="0.93434299"
                           y3="4.2200"
                           yFract="0.95393085"
                           z3="4.29631"
                           zFract="0.25513177"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95381"
                           xFract="0.23009919"
                           y3="0.38378"
                           yFract="0.08675362"
                           z3="6.35603"
                           zFract="0.37744603"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16952"
                           xFract="0.43408915"
                           y3="1.81498"
                           yFract="0.4102762"
                           z3="0.0260"
                           zFract="0.00154398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03438"
                           xFract="0.12752309"
                           y3="1.18782"
                           yFract="0.26850651"
                           z3="2.1792"
                           zFract="0.12940946"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85268"
                           xFract="0.81441244"
                           y3="3.99666"
                           yFract="0.90344477"
                           z3="12.51948"
                           zFract="0.74345591"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97555"
                           xFract="0.46730065"
                           y3="0.71274"
                           yFract="0.1611152"
                           z3="14.76644"
                           zFract="0.87688922"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25799"
                           xFract="0.88544148"
                           y3="3.92308"
                           yFract="0.88681211"
                           z3="8.26272"
                           zFract="0.49067278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41299"
                           xFract="0.02428253"
                           y3="0.93016"
                           yFract="0.21026243"
                           z3="10.30289"
                           zFract="0.61182609"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6933"
                           xFract="0.96408936"
                           y3="2.1329"
                           yFract="0.48214252"
                           z3="4.24254"
                           zFract="0.25193869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12767"
                           xFract="0.29375446"
                           y3="2.82015"
                           yFract="0.63749443"
                           z3="6.42622"
                           zFract="0.38161419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.03175"
                           xFract="0.46082116"
                           y3="4.13215"
                           yFract="0.93407184"
                           z3="16.81288"
                           zFract="0.99841487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17756"
                           xFract="0.17351284"
                           y3="3.57476"
                           yFract="0.80807367"
                           z3="2.02555"
                           zFract="0.12028512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00961"
                           xFract="0.79815458"
                           y3="1.84896"
                           yFract="0.41795778"
                           z3="12.67394"
                           zFract="0.75262835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65499"
                           xFract="0.45620476"
                           y3="2.90184"
                           yFract="0.65596062"
                           z3="14.78932"
                           zFract="0.87824793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53293"
                           xFract="0.89874747"
                           y3="1.83255"
                           yFract="0.41424842"
                           z3="8.33112"
                           zFract="0.49473464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71655"
                           xFract="0.02492145"
                           y3="3.19364"
                           yFract="0.72192144"
                           z3="10.44691"
                           zFract="0.62037856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2481"
                           xFract="0.43460066"
                           y3="4.27489"
                           yFract="0.96633815"
                           z3="4.24284"
                           zFract="0.25195651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59304"
                           xFract="0.76965849"
                           y3="0.58631"
                           yFract="0.13253608"
                           z3="6.1879"
                           zFract="0.36746181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.82389"
                           xFract="0.96284021"
                           y3="1.89566"
                           yFract="0.42851449"
                           z3="0.17337"
                           zFract="0.01029539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50969"
                           xFract="0.64970007"
                           y3="1.40138"
                           yFract="0.31678228"
                           z3="2.29562"
                           zFract="0.13632293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80684"
                           xFract="0.2991724"
                           y3="4.04444"
                           yFract="0.91424484"
                           z3="12.46932"
                           zFract="0.74047721"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44338"
                           xFract="0.95085681"
                           y3="0.71665"
                           yFract="0.1619996"
                           z3="14.76282"
                           zFract="0.87667425"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.25336"
                           xFract="0.41218093"
                           y3="4.08564"
                           yFract="0.92355822"
                           z3="8.46389"
                           zFract="0.50261904"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04461"
                           xFract="0.51352512"
                           y3="1.0021"
                           yFract="0.226525"
                           z3="10.50798"
                           zFract="0.62400514"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91478"
                           xFract="0.41391172"
                           y3="2.07768"
                           yFract="0.46965944"
                           z3="4.19661"
                           zFract="0.24921119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23934"
                           xFract="0.73952464"
                           y3="2.66437"
                           yFract="0.60228091"
                           z3="6.34484"
                           zFract="0.37678153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.50211"
                           xFract="0.94473415"
                           y3="4.02485"
                           yFract="0.90981726"
                           z3="0.00541"
                           zFract="0.00032127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.39046"
                           xFract="0.67250301"
                           y3="3.54169"
                           yFract="0.80059877"
                           z3="2.13752"
                           zFract="0.12693434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50619"
                           xFract="0.30452862"
                           y3="1.8176"
                           yFract="0.4108683"
                           z3="12.61389"
                           zFract="0.74906235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3396"
                           xFract="0.98262266"
                           y3="2.9095"
                           yFract="0.65769275"
                           z3="14.78572"
                           zFract="0.87803414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03206"
                           xFract="0.40133253"
                           y3="1.76325"
                           yFract="0.39858261"
                           z3="8.39659"
                           zFract="0.4986225"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00678"
                           xFract="0.56060795"
                           y3="3.21624"
                           yFract="0.72703076"
                           z3="10.55171"
                           zFract="0.626602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s3s19;s1s12s20s25s27;s5s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.503">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32998"
                           xFract="0.93252436"
                           y3="4.21496"
                           yFract="0.95279155"
                           z3="4.30391"
                           zFract="0.25558309"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95534"
                           xFract="0.23051965"
                           y3="0.38485"
                           yFract="0.08699549"
                           z3="6.34678"
                           zFract="0.37689673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.18959"
                           xFract="0.4385392"
                           y3="1.81959"
                           yFract="0.41131829"
                           z3="0.03476"
                           zFract="0.00206419"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03097"
                           xFract="0.12697111"
                           y3="1.17703"
                           yFract="0.26606744"
                           z3="2.16823"
                           zFract="0.12875802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84636"
                           xFract="0.81354254"
                           y3="3.99991"
                           yFract="0.90417943"
                           z3="12.51878"
                           zFract="0.74341434"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97965"
                           xFract="0.46854748"
                           y3="0.71667"
                           yFract="0.16200358"
                           z3="14.76994"
                           zFract="0.87709707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25881"
                           xFract="0.88706004"
                           y3="3.93598"
                           yFract="0.88972815"
                           z3="8.25789"
                           zFract="0.49038595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40618"
                           xFract="0.02532635"
                           y3="0.9276"
                           yFract="0.20968374"
                           z3="10.30621"
                           zFract="0.61202324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67998"
                           xFract="0.96225374"
                           y3="2.13973"
                           yFract="0.48368644"
                           z3="4.26012"
                           zFract="0.25298266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12867"
                           xFract="0.29408088"
                           y3="2.82477"
                           yFract="0.63853878"
                           z3="6.42468"
                           zFract="0.38152274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.03734"
                           xFract="0.45906225"
                           y3="4.12627"
                           yFract="0.93274267"
                           z3="16.80482"
                           zFract="0.99793624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17743"
                           xFract="0.17180449"
                           y3="3.55942"
                           yFract="0.80460607"
                           z3="2.02706"
                           zFract="0.12037479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0012"
                           xFract="0.79685971"
                           y3="1.85207"
                           yFract="0.41866079"
                           z3="12.6680"
                           zFract="0.75227561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65562"
                           xFract="0.45549058"
                           y3="2.89443"
                           yFract="0.65428559"
                           z3="14.78895"
                           zFract="0.87822596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52939"
                           xFract="0.89942772"
                           y3="1.8447"
                           yFract="0.41699492"
                           z3="8.3373"
                           zFract="0.49510163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71874"
                           xFract="0.02200504"
                           y3="3.17163"
                           yFract="0.71694608"
                           z3="10.44233"
                           zFract="0.62010658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24223"
                           xFract="0.43601766"
                           y3="4.27726"
                           yFract="0.96687389"
                           z3="4.24753"
                           zFract="0.25223502"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5962"
                           xFract="0.77061053"
                           y3="0.58926"
                           yFract="0.13320292"
                           z3="6.18625"
                           zFract="0.36736383"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.82889"
                           xFract="0.96321209"
                           y3="1.89029"
                           yFract="0.4273006"
                           z3="0.17588"
                           zFract="0.01044445"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50585"
                           xFract="0.64789607"
                           y3="1.39207"
                           yFract="0.31467776"
                           z3="2.28798"
                           zFract="0.13586924"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80292"
                           xFract="0.29861175"
                           y3="4.03269"
                           yFract="0.91158876"
                           z3="12.46787"
                           zFract="0.74039111"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44249"
                           xFract="0.95064302"
                           y3="0.7163"
                           yFract="0.16192048"
                           z3="14.76371"
                           zFract="0.8767271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.26772"
                           xFract="0.41087411"
                           y3="4.09895"
                           yFract="0.92656694"
                           z3="8.46121"
                           zFract="0.50245989"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05836"
                           xFract="0.51625983"
                           y3="1.00248"
                           yFract="0.2266109"
                           z3="10.5159"
                           zFract="0.62447546"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91796"
                           xFract="0.41542489"
                           y3="2.08556"
                           yFract="0.47144071"
                           z3="4.19989"
                           zFract="0.24940597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23722"
                           xFract="0.73979229"
                           y3="2.67041"
                           yFract="0.60364625"
                           z3="6.34539"
                           zFract="0.37681419"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.51278"
                           xFract="0.94675515"
                           y3="4.02425"
                           yFract="0.90968163"
                           z3="16.8380"
                           zFract="0.99990659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38922"
                           xFract="0.67196187"
                           y3="3.53905"
                           yFract="0.800002"
                           z3="2.1310"
                           zFract="0.12654715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49477"
                           xFract="0.30208049"
                           y3="1.81572"
                           yFract="0.41044333"
                           z3="12.60871"
                           zFract="0.74875474"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34028"
                           xFract="0.98325874"
                           y3="2.91395"
                           yFract="0.65869867"
                           z3="14.78291"
                           zFract="0.87786728"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02696"
                           xFract="0.40136605"
                           y3="1.77238"
                           yFract="0.40064644"
                           z3="8.41726"
                           zFract="0.49984997"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00878"
                           xFract="0.5612244"
                           y3="3.21823"
                           yFract="0.7274806"
                           z3="10.54389"
                           zFract="0.62613761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.504">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3237"
                           xFract="0.93074"
                           y3="4.21005"
                           yFract="0.95168165"
                           z3="4.31067"
                           zFract="0.25598452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95758"
                           xFract="0.23117856"
                           y3="0.3868"
                           yFract="0.08743629"
                           z3="6.33745"
                           zFract="0.37634268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.20986"
                           xFract="0.44304422"
                           y3="1.82434"
                           yFract="0.41239203"
                           z3="0.0440"
                           zFract="0.00261289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02745"
                           xFract="0.12656272"
                           y3="1.16732"
                           yFract="0.26387249"
                           z3="2.15733"
                           zFract="0.12811073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83991"
                           xFract="0.8127297"
                           y3="4.00389"
                           yFract="0.9050791"
                           z3="12.51945"
                           zFract="0.74345413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98307"
                           xFract="0.46971543"
                           y3="0.72108"
                           yFract="0.16300046"
                           z3="14.7723"
                           zFract="0.87723721"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25925"
                           xFract="0.88871496"
                           y3="3.94986"
                           yFract="0.89286572"
                           z3="8.25441"
                           zFract="0.4901793"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39972"
                           xFract="0.02638867"
                           y3="0.92581"
                           yFract="0.20927912"
                           z3="10.31029"
                           zFract="0.61226553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66598"
                           xFract="0.96023187"
                           y3="2.14609"
                           yFract="0.48512411"
                           z3="4.27751"
                           zFract="0.25401535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13057"
                           xFract="0.29413051"
                           y3="2.8285"
                           yFract="0.63938195"
                           z3="6.42258"
                           zFract="0.38139803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.04225"
                           xFract="0.45741498"
                           y3="4.1202"
                           yFract="0.93137055"
                           z3="16.79766"
                           zFract="0.99751105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17739"
                           xFract="0.17004686"
                           y3="3.5438"
                           yFract="0.80107517"
                           z3="2.02941"
                           zFract="0.12051434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99351"
                           xFract="0.79560519"
                           y3="1.85429"
                           yFract="0.41916262"
                           z3="12.66177"
                           zFract="0.75190565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65693"
                           xFract="0.45497281"
                           y3="2.88758"
                           yFract="0.65273715"
                           z3="14.78796"
                           zFract="0.87816716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5264"
                           xFract="0.90016817"
                           y3="1.85643"
                           yFract="0.41964648"
                           z3="8.34345"
                           zFract="0.49546684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72012"
                           xFract="0.01924381"
                           y3="3.14959"
                           yFract="0.71196394"
                           z3="10.43756"
                           zFract="0.61982332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23632"
                           xFract="0.43749902"
                           y3="4.28013"
                           yFract="0.96752265"
                           z3="4.2519"
                           zFract="0.25249453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59913"
                           xFract="0.77151415"
                           y3="0.59218"
                           yFract="0.13386299"
                           z3="6.1856"
                           zFract="0.36732523"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.83341"
                           xFract="0.96345723"
                           y3="1.88463"
                           yFract="0.42602116"
                           z3="0.17779"
                           zFract="0.01055787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50222"
                           xFract="0.64608232"
                           y3="1.38231"
                           yFract="0.31247151"
                           z3="2.27969"
                           zFract="0.13537695"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79826"
                           xFract="0.29818806"
                           y3="4.02087"
                           yFract="0.90891685"
                           z3="12.46765"
                           zFract="0.74037804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44211"
                           xFract="0.95052455"
                           y3="0.71591"
                           yFract="0.16183232"
                           z3="14.76425"
                           zFract="0.87675917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.28177"
                           xFract="0.40955339"
                           y3="4.1116"
                           yFract="0.92942646"
                           z3="8.45874"
                           zFract="0.50231321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07271"
                           xFract="0.51909844"
                           y3="1.00274"
                           yFract="0.22666968"
                           z3="10.52378"
                           zFract="0.6249434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92257"
                           xFract="0.41717054"
                           y3="2.09302"
                           yFract="0.47312704"
                           z3="4.20365"
                           zFract="0.24962925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23571"
                           xFract="0.74007876"
                           y3="2.67556"
                           yFract="0.60481041"
                           z3="6.34461"
                           zFract="0.37676787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52326"
                           xFract="0.94875816"
                           y3="4.02382"
                           yFract="0.90958443"
                           z3="16.83115"
                           zFract="0.99949981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38663"
                           xFract="0.67109881"
                           y3="3.5359"
                           yFract="0.79928994"
                           z3="2.12446"
                           zFract="0.12615878"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4832"
                           xFract="0.29957701"
                           y3="1.81361"
                           yFract="0.40996636"
                           z3="12.60341"
                           zFract="0.74844"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34018"
                           xFract="0.98381333"
                           y3="2.91903"
                           yFract="0.659847"
                           z3="14.78014"
                           zFract="0.87770278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02123"
                           xFract="0.4013045"
                           y3="1.78176"
                           yFract="0.40276679"
                           z3="8.43756"
                           zFract="0.50105546"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00877"
                           xFract="0.56139198"
                           y3="3.21973"
                           yFract="0.72781968"
                           z3="10.5350"
                           zFract="0.62560969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.505">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31757"
                           xFract="0.92901327"
                           y3="4.20539"
                           yFract="0.95062825"
                           z3="4.31647"
                           zFract="0.25632895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96052"
                           xFract="0.23208075"
                           y3="0.38969"
                           yFract="0.08808957"
                           z3="6.32815"
                           zFract="0.37579041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.2302"
                           xFract="0.4475799"
                           y3="1.82924"
                           yFract="0.41349968"
                           z3="0.05366"
                           zFract="0.00318654"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02379"
                           xFract="0.12630269"
                           y3="1.15868"
                           yFract="0.26191942"
                           z3="2.14668"
                           zFract="0.12747829"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83336"
                           xFract="0.81197188"
                           y3="4.00853"
                           yFract="0.90612797"
                           z3="12.5214"
                           zFract="0.74356993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98582"
                           xFract="0.47080309"
                           y3="0.72594"
                           yFract="0.16409906"
                           z3="14.77348"
                           zFract="0.87730729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25927"
                           xFract="0.89039165"
                           y3="3.96466"
                           yFract="0.89621126"
                           z3="8.25224"
                           zFract="0.49005043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39356"
                           xFract="0.02747138"
                           y3="0.92472"
                           yFract="0.20903272"
                           z3="10.31512"
                           zFract="0.61255235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65147"
                           xFract="0.95805365"
                           y3="2.15195"
                           yFract="0.48644876"
                           z3="4.29452"
                           zFract="0.25502547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13333"
                           xFract="0.29391232"
                           y3="2.83135"
                           yFract="0.64002619"
                           z3="6.42002"
                           zFract="0.38124601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.04644"
                           xFract="0.45588606"
                           y3="4.11393"
                           yFract="0.92995321"
                           z3="16.79144"
                           zFract="0.99714168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17742"
                           xFract="0.16825067"
                           y3="3.52796"
                           yFract="0.79749454"
                           z3="2.0326"
                           zFract="0.12070377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9865"
                           xFract="0.79438886"
                           y3="1.85567"
                           yFract="0.41947457"
                           z3="12.65538"
                           zFract="0.75152619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65892"
                           xFract="0.45465258"
                           y3="2.8813"
                           yFract="0.65131755"
                           z3="14.78638"
                           zFract="0.87807334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52394"
                           xFract="0.90095586"
                           y3="1.86766"
                           yFract="0.42218502"
                           z3="8.34946"
                           zFract="0.49582374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72064"
                           xFract="0.01667467"
                           y3="3.12776"
                           yFract="0.70702927"
                           z3="10.4327"
                           zFract="0.61953471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23047"
                           xFract="0.43902174"
                           y3="4.28347"
                           yFract="0.96827766"
                           z3="4.25585"
                           zFract="0.25272909"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6018"
                           xFract="0.77236575"
                           y3="0.59509"
                           yFract="0.13452079"
                           z3="6.18606"
                           zFract="0.36735255"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.8375"
                           xFract="0.96358541"
                           y3="1.87868"
                           yFract="0.42467616"
                           z3="0.17901"
                           zFract="0.01063032"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49886"
                           xFract="0.64427508"
                           y3="1.37214"
                           yFract="0.31017258"
                           z3="2.27088"
                           zFract="0.13485378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79297"
                           xFract="0.29788883"
                           y3="4.00906"
                           yFract="0.9062472"
                           z3="12.46862"
                           zFract="0.74043564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44221"
                           xFract="0.95049779"
                           y3="0.7155"
                           yFract="0.16173964"
                           z3="14.76444"
                           zFract="0.87677045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.29542"
                           xFract="0.40823411"
                           y3="4.12357"
                           yFract="0.93213228"
                           z3="8.45647"
                           zFract="0.50217841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08753"
                           xFract="0.52200307"
                           y3="1.00277"
                           yFract="0.22667646"
                           z3="10.53156"
                           zFract="0.62540541"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9284"
                           xFract="0.41909511"
                           y3="2.09995"
                           yFract="0.47469357"
                           z3="4.20775"
                           zFract="0.24987273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23477"
                           xFract="0.7403751"
                           y3="2.67981"
                           yFract="0.60577112"
                           z3="6.34264"
                           zFract="0.37665088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53349"
                           xFract="0.9507371"
                           y3="4.02361"
                           yFract="0.90953696"
                           z3="16.82449"
                           zFract="0.99910432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.38276"
                           xFract="0.66992753"
                           y3="3.53224"
                           yFract="0.7984626"
                           z3="2.11792"
                           zFract="0.12577041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47156"
                           xFract="0.29703044"
                           y3="1.81124"
                           yFract="0.40943062"
                           z3="12.59799"
                           zFract="0.74811814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33935"
                           xFract="0.98428944"
                           y3="2.92468"
                           yFract="0.66112419"
                           z3="14.77736"
                           zFract="0.8775377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0149"
                           xFract="0.40115939"
                           y3="1.79144"
                           yFract="0.40495495"
                           z3="8.45728"
                           zFract="0.50222651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00681"
                           xFract="0.56112357"
                           y3="3.22075"
                           yFract="0.72805025"
                           z3="10.52515"
                           zFract="0.62502476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.506">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31162"
                           xFract="0.92736472"
                           y3="4.20111"
                           yFract="0.94966076"
                           z3="4.32118"
                           zFract="0.25660865"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96413"
                           xFract="0.23322939"
                           y3="0.3936"
                           yFract="0.08897343"
                           z3="6.31899"
                           zFract="0.37524645"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.2505"
                           xFract="0.45212357"
                           y3="1.83428"
                           yFract="0.41463898"
                           z3="0.06361"
                           zFract="0.00377741"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01997"
                           xFract="0.12619265"
                           y3="1.15109"
                           yFract="0.26020371"
                           z3="2.13642"
                           zFract="0.12686901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82671"
                           xFract="0.81125777"
                           y3="4.01373"
                           yFract="0.90730343"
                           z3="12.52453"
                           zFract="0.7437558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9879"
                           xFract="0.47180479"
                           y3="0.7312"
                           yFract="0.16528808"
                           z3="14.77345"
                           zFract="0.8773055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2588"
                           xFract="0.89206961"
                           y3="3.98032"
                           yFract="0.8997512"
                           z3="8.25132"
                           zFract="0.4899958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38766"
                           xFract="0.02857101"
                           y3="0.92423"
                           yFract="0.20892196"
                           z3="10.32068"
                           zFract="0.61288253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63663"
                           xFract="0.9557498"
                           y3="2.15727"
                           yFract="0.48765134"
                           z3="4.31097"
                           zFract="0.25600234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13689"
                           xFract="0.29343805"
                           y3="2.83332"
                           yFract="0.64047151"
                           z3="6.41709"
                           zFract="0.38107202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.04985"
                           xFract="0.45448384"
                           y3="4.10743"
                           yFract="0.92848389"
                           z3="16.78623"
                           zFract="0.99683229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17752"
                           xFract="0.1664227"
                           y3="3.51196"
                           yFract="0.79387774"
                           z3="2.03662"
                           zFract="0.1209425"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98016"
                           xFract="0.79320987"
                           y3="1.85622"
                           yFract="0.41959889"
                           z3="12.64894"
                           zFract="0.75114375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66156"
                           xFract="0.45452629"
                           y3="2.87561"
                           yFract="0.65003133"
                           z3="14.78423"
                           zFract="0.87794566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52199"
                           xFract="0.90177897"
                           y3="1.87832"
                           yFract="0.42459471"
                           z3="8.35524"
                           zFract="0.49616698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7203"
                           xFract="0.01432589"
                           y3="3.10639"
                           yFract="0.70219859"
                           z3="10.42785"
                           zFract="0.6192467"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22477"
                           xFract="0.44056484"
                           y3="4.28725"
                           yFract="0.96913213"
                           z3="4.25932"
                           zFract="0.25293516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6042"
                           xFract="0.77316335"
                           y3="0.59799"
                           yFract="0.13517634"
                           z3="6.18771"
                           zFract="0.36745053"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.84123"
                           xFract="0.96361146"
                           y3="1.87245"
                           yFract="0.42326787"
                           z3="0.17951"
                           zFract="0.01066001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49582"
                           xFract="0.64248754"
                           y3="1.36159"
                           yFract="0.30778775"
                           z3="2.26171"
                           zFract="0.13430923"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.78716"
                           xFract="0.29770383"
                           y3="3.99736"
                           yFract="0.90360242"
                           z3="12.4707"
                           zFract="0.74055916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44278"
                           xFract="0.9505619"
                           y3="0.71508"
                           yFract="0.1616447"
                           z3="14.76427"
                           zFract="0.87676036"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3086"
                           xFract="0.40692659"
                           y3="4.13483"
                           yFract="0.9346776"
                           z3="8.45436"
                           zFract="0.50205311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10268"
                           xFract="0.524935"
                           y3="1.00247"
                           yFract="0.22660865"
                           z3="10.53922"
                           zFract="0.62586029"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93523"
                           xFract="0.42114311"
                           y3="2.10624"
                           yFract="0.47611542"
                           z3="4.21209"
                           zFract="0.25013045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23437"
                           xFract="0.74067656"
                           y3="2.68317"
                           yFract="0.60653065"
                           z3="6.33967"
                           zFract="0.37647451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.54344"
                           xFract="0.95268722"
                           y3="4.02363"
                           yFract="0.90954148"
                           z3="16.81808"
                           zFract="0.99872367"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.37767"
                           xFract="0.66845864"
                           y3="3.52806"
                           yFract="0.79751771"
                           z3="2.1114"
                           zFract="0.12538323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45994"
                           xFract="0.29446066"
                           y3="1.80863"
                           yFract="0.40884063"
                           z3="12.59249"
                           zFract="0.74779153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33784"
                           xFract="0.98468893"
                           y3="2.93083"
                           yFract="0.66251439"
                           z3="14.77455"
                           zFract="0.87737083"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00804"
                           xFract="0.40094556"
                           y3="1.80143"
                           yFract="0.40721319"
                           z3="8.47623"
                           zFract="0.50335184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="1.00298"
                           xFract="0.5604416"
                           y3="3.22135"
                           yFract="0.72818588"
                           z3="10.51451"
                           zFract="0.62439291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.507">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3059"
                           xFract="0.92581771"
                           y3="4.19733"
                           yFract="0.94880629"
                           z3="4.32471"
                           zFract="0.25681827"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96839"
                           xFract="0.23462056"
                           y3="0.39853"
                           yFract="0.09008786"
                           z3="6.31006"
                           zFract="0.37471615"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.27065"
                           xFract="0.4566537"
                           y3="1.83946"
                           yFract="0.41580992"
                           z3="0.07375"
                           zFract="0.00437956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01599"
                           xFract="0.12622809"
                           y3="1.14451"
                           yFract="0.2587163"
                           z3="2.12669"
                           zFract="0.12629121"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81997"
                           xFract="0.81057804"
                           y3="4.01939"
                           yFract="0.90858287"
                           z3="12.52875"
                           zFract="0.7440064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98933"
                           xFract="0.47272107"
                           y3="0.73683"
                           yFract="0.16656074"
                           z3="14.77224"
                           zFract="0.87723365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25781"
                           xFract="0.89373168"
                           y3="3.99674"
                           yFract="0.90346294"
                           z3="8.25156"
                           zFract="0.49001005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38199"
                           xFract="0.02968213"
                           y3="0.92424"
                           yFract="0.20892422"
                           z3="10.32698"
                           zFract="0.61325665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.62166"
                           xFract="0.95335381"
                           y3="2.1620"
                           yFract="0.48872056"
                           z3="4.32668"
                           zFract="0.25693526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14118"
                           xFract="0.29272255"
                           y3="2.83442"
                           yFract="0.64072016"
                           z3="6.41388"
                           zFract="0.38088139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05244"
                           xFract="0.45321615"
                           y3="4.1007"
                           yFract="0.92696257"
                           z3="16.78202"
                           zFract="0.99658228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17771"
                           xFract="0.16456128"
                           y3="3.49582"
                           yFract="0.7902293"
                           z3="2.04146"
                           zFract="0.12122992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97444"
                           xFract="0.7920641"
                           y3="1.85599"
                           yFract="0.4195469"
                           z3="12.64257"
                           zFract="0.75076548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66482"
                           xFract="0.45458692"
                           y3="2.8705"
                           yFract="0.64887622"
                           z3="14.78155"
                           zFract="0.87778651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5205"
                           xFract="0.90261979"
                           y3="1.88834"
                           yFract="0.42685973"
                           z3="8.36066"
                           zFract="0.49648884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71911"
                           xFract="0.01222262"
                           y3="3.08572"
                           yFract="0.69752614"
                           z3="10.42313"
                           zFract="0.61896641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21929"
                           xFract="0.44210894"
                           y3="4.29142"
                           yFract="0.97007476"
                           z3="4.26225"
                           zFract="0.25310915"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6063"
                           xFract="0.77390336"
                           y3="0.6009"
                           yFract="0.13583415"
                           z3="6.19061"
                           zFract="0.36762274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.84464"
                           xFract="0.96354323"
                           y3="1.86594"
                           yFract="0.42179629"
                           z3="0.17921"
                           zFract="0.01064219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49316"
                           xFract="0.64073597"
                           y3="1.3507"
                           yFract="0.30532607"
                           z3="2.2523"
                           zFract="0.13375042"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.78094"
                           xFract="0.29761717"
                           y3="3.98582"
                           yFract="0.90099381"
                           z3="12.47383"
                           zFract="0.74074503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44378"
                           xFract="0.95071359"
                           y3="0.71469"
                           yFract="0.16155654"
                           z3="14.76375"
                           zFract="0.87672948"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.32124"
                           xFract="0.40564793"
                           y3="4.14541"
                           yFract="0.9370692"
                           z3="8.45239"
                           zFract="0.50193613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11798"
                           xFract="0.5278443"
                           y3="1.00171"
                           yFract="0.22643685"
                           z3="10.54668"
                           zFract="0.6263033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94284"
                           xFract="0.42326243"
                           y3="2.11181"
                           yFract="0.47737452"
                           z3="4.21654"
                           zFract="0.25039471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23443"
                           xFract="0.74096974"
                           y3="2.68566"
                           yFract="0.60709351"
                           z3="6.33591"
                           zFract="0.37625123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55308"
                           xFract="0.9546083"
                           y3="4.02393"
                           yFract="0.9096093"
                           z3="16.81199"
                           zFract="0.99836202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.37144"
                           xFract="0.66671007"
                           y3="3.52338"
                           yFract="0.79645979"
                           z3="2.10495"
                           zFract="0.1250002"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44845"
                           xFract="0.29188581"
                           y3="1.80575"
                           yFract="0.4081896"
                           z3="12.58692"
                           zFract="0.74746076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33571"
                           xFract="0.98501566"
                           y3="2.93741"
                           yFract="0.6640018"
                           z3="14.77166"
                           zFract="0.87719921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0007"
                           xFract="0.40067507"
                           y3="1.81175"
                           yFract="0.40954602"
                           z3="8.49423"
                           zFract="0.50442075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99741"
                           xFract="0.55937945"
                           y3="3.2216"
                           yFract="0.72824239"
                           z3="10.50324"
                           zFract="0.62372366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.508">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30044"
                           xFract="0.92439168"
                           y3="4.19417"
                           yFract="0.94809197"
                           z3="4.32696"
                           zFract="0.25695188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97324"
                           xFract="0.23624478"
                           y3="0.4045"
                           yFract="0.09143738"
                           z3="6.30145"
                           zFract="0.37420486"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.29053"
                           xFract="0.46114454"
                           y3="1.84476"
                           yFract="0.41700799"
                           z3="0.08395"
                           zFract="0.00498528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01185"
                           xFract="0.12640335"
                           y3="1.13889"
                           yFract="0.2574459"
                           z3="2.11758"
                           zFract="0.12575022"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81317"
                           xFract="0.80992612"
                           y3="4.0254"
                           yFract="0.90994143"
                           z3="12.5339"
                           zFract="0.74431223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99013"
                           xFract="0.47355131"
                           y3="0.74279"
                           yFract="0.167908"
                           z3="14.76987"
                           zFract="0.87709291"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25627"
                           xFract="0.89535728"
                           y3="4.01379"
                           yFract="0.90731709"
                           z3="8.25287"
                           zFract="0.49008785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37651"
                           xFract="0.03080013"
                           y3="0.92464"
                           yFract="0.20901464"
                           z3="10.33401"
                           zFract="0.61367411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.60673"
                           xFract="0.95089896"
                           y3="2.16614"
                           yFract="0.4896564"
                           z3="4.34151"
                           zFract="0.25781592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14614"
                           xFract="0.29177981"
                           y3="2.83467"
                           yFract="0.64077667"
                           z3="6.41047"
                           zFract="0.38067889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05418"
                           xFract="0.45209113"
                           y3="4.09376"
                           yFract="0.92539379"
                           z3="16.77882"
                           zFract="0.99639225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17801"
                           xFract="0.16266815"
                           y3="3.47959"
                           yFract="0.78656051"
                           z3="2.04711"
                           zFract="0.12156543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96931"
                           xFract="0.79095359"
                           y3="1.85505"
                           yFract="0.41933441"
                           z3="12.6364"
                           zFract="0.75039908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66865"
                           xFract="0.45482809"
                           y3="2.8660"
                           yFract="0.64785899"
                           z3="14.77836"
                           zFract="0.87759708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51944"
                           xFract="0.9034668"
                           y3="1.89767"
                           yFract="0.42896878"
                           z3="8.36562"
                           zFract="0.49678338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71708"
                           xFract="0.01039343"
                           y3="3.06602"
                           yFract="0.69307296"
                           z3="10.41869"
                           zFract="0.61870275"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21409"
                           xFract="0.44363779"
                           y3="4.29594"
                           yFract="0.97109651"
                           z3="4.26459"
                           zFract="0.25324811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60812"
                           xFract="0.77458517"
                           y3="0.60378"
                           yFract="0.13648517"
                           z3="6.19482"
                           zFract="0.36787275"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.84781"
                           xFract="0.96339862"
                           y3="1.85917"
                           yFract="0.42026593"
                           z3="0.17808"
                           zFract="0.01057509"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49091"
                           xFract="0.63902735"
                           y3="1.33948"
                           yFract="0.30278979"
                           z3="2.24277"
                           zFract="0.13318449"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77443"
                           xFract="0.29761555"
                           y3="3.97453"
                           yFract="0.8984417"
                           z3="12.47794"
                           zFract="0.7409891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44519"
                           xFract="0.95095119"
                           y3="0.71435"
                           yFract="0.16147968"
                           z3="14.76289"
                           zFract="0.87667841"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.33329"
                           xFract="0.40440678"
                           y3="4.1553"
                           yFract="0.93930483"
                           z3="8.45054"
                           zFract="0.50182627"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13327"
                           xFract="0.53069061"
                           y3="1.00041"
                           yFract="0.22614299"
                           z3="10.5539"
                           zFract="0.62673205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95102"
                           xFract="0.42540292"
                           y3="2.11658"
                           yFract="0.47845278"
                           z3="4.22102"
                           zFract="0.25066075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23491"
                           xFract="0.74125585"
                           y3="2.68736"
                           yFract="0.60747779"
                           z3="6.33159"
                           zFract="0.37599469"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56237"
                           xFract="0.95649364"
                           y3="4.02452"
                           yFract="0.90974267"
                           z3="16.80628"
                           zFract="0.99802294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.36416"
                           xFract="0.66470282"
                           y3="3.51823"
                           yFract="0.79529563"
                           z3="2.09859"
                           zFract="0.12462252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43717"
                           xFract="0.28932268"
                           y3="1.80261"
                           yFract="0.4074798"
                           z3="12.58132"
                           zFract="0.74712821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33303"
                           xFract="0.98527654"
                           y3="2.94436"
                           yFract="0.66557285"
                           z3="14.76866"
                           zFract="0.87702106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.99296"
                           xFract="0.4003613"
                           y3="1.82238"
                           yFract="0.41194893"
                           z3="8.5111"
                           zFract="0.50542256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.99022"
                           xFract="0.55796964"
                           y3="3.22158"
                           yFract="0.72823787"
                           z3="10.49154"
                           zFract="0.62302887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.509">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29527"
                           xFract="0.92310718"
                           y3="4.19176"
                           yFract="0.94754719"
                           z3="4.3279"
                           zFract="0.25700771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97863"
                           xFract="0.23809113"
                           y3="0.4115"
                           yFract="0.09301973"
                           z3="6.29322"
                           zFract="0.37371613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.31005"
                           xFract="0.4655762"
                           y3="1.85016"
                           yFract="0.41822866"
                           z3="0.09409"
                           zFract="0.00558743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00754"
                           xFract="0.12671136"
                           y3="1.13415"
                           yFract="0.25637443"
                           z3="2.10919"
                           zFract="0.12525199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.80631"
                           xFract="0.80928619"
                           y3="4.03162"
                           yFract="0.91134746"
                           z3="12.53986"
                           zFract="0.74466615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99034"
                           xFract="0.47429544"
                           y3="0.74901"
                           yFract="0.16931403"
                           z3="14.76639"
                           zFract="0.87688625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25417"
                           xFract="0.89693202"
                           y3="4.03136"
                           yFract="0.91128878"
                           z3="8.25512"
                           zFract="0.49022146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37118"
                           xFract="0.03191929"
                           y3="0.92531"
                           yFract="0.2091661"
                           z3="10.34174"
                           zFract="0.61413315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59205"
                           xFract="0.94841959"
                           y3="2.16963"
                           yFract="0.49044531"
                           z3="4.35529"
                           zFract="0.25863423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15168"
                           xFract="0.29063311"
                           y3="2.83412"
                           yFract="0.64065234"
                           z3="6.40694"
                           zFract="0.38046927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05507"
                           xFract="0.45110764"
                           y3="4.0866"
                           yFract="0.92377527"
                           z3="16.77661"
                           zFract="0.99626102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17844"
                           xFract="0.16074618"
                           y3="3.46333"
                           yFract="0.78288494"
                           z3="2.05355"
                           zFract="0.12194787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96474"
                           xFract="0.78987923"
                           y3="1.85346"
                           yFract="0.41897499"
                           z3="12.63054"
                           zFract="0.75005109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67301"
                           xFract="0.45524082"
                           y3="2.8621"
                           yFract="0.6469774"
                           z3="14.77472"
                           zFract="0.87738092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51875"
                           xFract="0.90430261"
                           y3="1.90626"
                           yFract="0.43091055"
                           z3="8.36999"
                           zFract="0.49704289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71424"
                           xFract="0.00885956"
                           y3="3.04753"
                           yFract="0.68889329"
                           z3="10.41464"
                           zFract="0.61846224"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20925"
                           xFract="0.44512669"
                           y3="4.30073"
                           yFract="0.97217929"
                           z3="4.2663"
                           zFract="0.25334966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60967"
                           xFract="0.77520959"
                           y3="0.60662"
                           yFract="0.13712715"
                           z3="6.20034"
                           zFract="0.36820055"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.85077"
                           xFract="0.96318691"
                           y3="1.85217"
                           yFract="0.41868358"
                           z3="0.17606"
                           zFract="0.01045513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48912"
                           xFract="0.63737489"
                           y3="1.32796"
                           yFract="0.3001857"
                           z3="2.23325"
                           zFract="0.13261916"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76774"
                           xFract="0.2976842"
                           y3="3.96355"
                           yFract="0.89595968"
                           z3="12.48293"
                           zFract="0.74128543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44696"
                           xFract="0.95126944"
                           y3="0.7141"
                           yFract="0.16142317"
                           z3="14.76169"
                           zFract="0.87660715"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34472"
                           xFract="0.40321128"
                           y3="4.16452"
                           yFract="0.94138901"
                           z3="8.44876"
                           zFract="0.50172056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.14841"
                           xFract="0.53343635"
                           y3="0.99848"
                           yFract="0.22570672"
                           z3="10.56078"
                           zFract="0.62714061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95959"
                           xFract="0.42752255"
                           y3="2.12049"
                           yFract="0.47933664"
                           z3="4.22541"
                           zFract="0.25092145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23573"
                           xFract="0.74152714"
                           y3="2.68834"
                           yFract="0.60769932"
                           z3="6.32693"
                           zFract="0.37571796"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57129"
                           xFract="0.95834384"
                           y3="4.02544"
                           yFract="0.90995064"
                           z3="16.80103"
                           zFract="0.99771117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35593"
                           xFract="0.66245987"
                           y3="3.51264"
                           yFract="0.79403201"
                           z3="2.09234"
                           zFract="0.12425137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.42621"
                           xFract="0.28679169"
                           y3="1.7992"
                           yFract="0.40670897"
                           z3="12.57572"
                           zFract="0.74679566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32987"
                           xFract="0.98547622"
                           y3="2.9516"
                           yFract="0.66720945"
                           z3="14.76551"
                           zFract="0.876834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.98491"
                           xFract="0.40002189"
                           y3="1.83332"
                           yFract="0.41442191"
                           z3="8.52669"
                           zFract="0.50634835"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.98157"
                           xFract="0.55625141"
                           y3="3.22136"
                           yFract="0.72818813"
                           z3="10.47963"
                           zFract="0.6223216"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s7s8s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.510">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29041"
                           xFract="0.92197832"
                           y3="4.19019"
                           yFract="0.94719229"
                           z3="4.32748"
                           zFract="0.25698276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98449"
                           xFract="0.24014025"
                           y3="0.41948"
                           yFract="0.0948236"
                           z3="6.28544"
                           zFract="0.37325412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.32911"
                           xFract="0.46992686"
                           y3="1.85564"
                           yFract="0.41946742"
                           z3="0.10403"
                           zFract="0.00617771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00309"
                           xFract="0.12713719"
                           y3="1.13021"
                           yFract="0.25548379"
                           z3="2.10159"
                           zFract="0.12480067"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.79941"
                           xFract="0.80864747"
                           y3="4.03792"
                           yFract="0.91277157"
                           z3="12.54649"
                           zFract="0.74505987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9900"
                           xFract="0.47495563"
                           y3="0.75544"
                           yFract="0.17076753"
                           z3="14.76189"
                           zFract="0.87661903"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25151"
                           xFract="0.89844235"
                           y3="4.04933"
                           yFract="0.9153509"
                           z3="8.25823"
                           zFract="0.49040614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36597"
                           xFract="0.0330319"
                           y3="0.92613"
                           yFract="0.20935146"
                           z3="10.35016"
                           zFract="0.61463317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57777"
                           xFract="0.94594506"
                           y3="2.17247"
                           yFract="0.49108729"
                           z3="4.36789"
                           zFract="0.25938247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15774"
                           xFract="0.28929872"
                           y3="2.83281"
                           yFract="0.64035622"
                           z3="6.40335"
                           zFract="0.38025608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05511"
                           xFract="0.45026907"
                           y3="4.07925"
                           yFract="0.9221138"
                           z3="16.77533"
                           zFract="0.996185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17906"
                           xFract="0.15878589"
                           y3="3.44706"
                           yFract="0.77920711"
                           z3="2.06073"
                           zFract="0.12237424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96068"
                           xFract="0.78883916"
                           y3="1.85129"
                           yFract="0.41848446"
                           z3="12.62511"
                           zFract="0.74972863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67784"
                           xFract="0.45581791"
                           y3="2.85884"
                           yFract="0.64624048"
                           z3="14.77065"
                           zFract="0.87713923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51837"
                           xFract="0.90511208"
                           y3="1.91408"
                           yFract="0.43267826"
                           z3="8.37366"
                           zFract="0.49726083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71066"
                           xFract="0.00763332"
                           y3="3.03048"
                           yFract="0.68503915"
                           z3="10.41111"
                           zFract="0.61825262"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2048"
                           xFract="0.44656297"
                           y3="4.30573"
                           yFract="0.97330954"
                           z3="4.26736"
                           zFract="0.2534126"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61094"
                           xFract="0.7757679"
                           y3="0.60936"
                           yFract="0.13774653"
                           z3="6.20717"
                           zFract="0.36860614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.8536"
                           xFract="0.96292827"
                           y3="1.84498"
                           yFract="0.41705829"
                           z3="0.17314"
                           zFract="0.01028173"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48783"
                           xFract="0.63578639"
                           y3="1.31614"
                           yFract="0.29751379"
                           z3="2.22384"
                           zFract="0.13206036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76097"
                           xFract="0.29781146"
                           y3="3.95295"
                           yFract="0.89356355"
                           z3="12.48875"
                           zFract="0.74163104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44906"
                           xFract="0.95166698"
                           y3="0.71398"
                           yFract="0.16139605"
                           z3="14.76018"
                           zFract="0.87651748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.3555"
                           xFract="0.40207069"
                           y3="4.1731"
                           yFract="0.94332851"
                           z3="8.44704"
                           zFract="0.50161842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16322"
                           xFract="0.53603385"
                           y3="0.99581"
                           yFract="0.22510317"
                           z3="10.56728"
                           zFract="0.6275266"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96836"
                           xFract="0.42957735"
                           y3="2.12348"
                           yFract="0.48001253"
                           z3="4.22964"
                           zFract="0.25117264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23684"
                           xFract="0.74178852"
                           y3="2.68873"
                           yFract="0.60778748"
                           z3="6.32219"
                           zFract="0.37543648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57984"
                           xFract="0.96016005"
                           y3="4.0267"
                           yFract="0.91023546"
                           z3="16.79629"
                           zFract="0.99742969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34687"
                           xFract="0.66000922"
                           y3="3.50665"
                           yFract="0.79267797"
                           z3="2.08625"
                           zFract="0.12388972"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.41566"
                           xFract="0.2843127"
                           y3="1.79554"
                           yFract="0.40588162"
                           z3="12.57014"
                           zFract="0.7464643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3263"
                           xFract="0.98562164"
                           y3="2.95907"
                           yFract="0.66889804"
                           z3="14.76217"
                           zFract="0.87663565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.97663"
                           xFract="0.39966684"
                           y3="1.84452"
                           yFract="0.41695367"
                           z3="8.54084"
                           zFract="0.50718864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.97165"
                           xFract="0.55427325"
                           y3="3.22104"
                           yFract="0.72811579"
                           z3="10.46771"
                           zFract="0.62161375"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.511">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28588"
                           xFract="0.92102256"
                           y3="4.18958"
                           yFract="0.9470544"
                           z3="4.32571"
                           zFract="0.25687765"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99075"
                           xFract="0.24237619"
                           y3="0.42842"
                           yFract="0.09684449"
                           z3="6.27815"
                           zFract="0.37282121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.34759"
                           xFract="0.47417075"
                           y3="1.86118"
                           yFract="0.42071974"
                           z3="0.11362"
                           zFract="0.0067472"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00149"
                           xFract="0.12766759"
                           y3="1.12697"
                           yFract="0.25475139"
                           z3="2.09485"
                           zFract="0.12440042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.79248"
                           xFract="0.80799723"
                           y3="4.04417"
                           yFract="0.91418438"
                           z3="12.55366"
                           zFract="0.74548565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98915"
                           xFract="0.4755318"
                           y3="0.76201"
                           yFract="0.17225268"
                           z3="14.75645"
                           zFract="0.87629598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24829"
                           xFract="0.89987356"
                           y3="4.06757"
                           yFract="0.91947405"
                           z3="8.26206"
                           zFract="0.49063358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36084"
                           xFract="0.03413112"
                           y3="0.92697"
                           yFract="0.20954134"
                           z3="10.35924"
                           zFract="0.61517237"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56407"
                           xFract="0.94350722"
                           y3="2.17463"
                           yFract="0.49157555"
                           z3="4.37918"
                           zFract="0.26005291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16425"
                           xFract="0.28779485"
                           y3="2.83078"
                           yFract="0.63989733"
                           z3="6.39977"
                           zFract="0.38004349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05429"
                           xFract="0.44957965"
                           y3="4.07173"
                           yFract="0.92041391"
                           z3="16.77493"
                           zFract="0.99616125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17989"
                           xFract="0.15678788"
                           y3="3.43082"
                           yFract="0.77553606"
                           z3="2.06863"
                           zFract="0.12284338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9571"
                           xFract="0.78783881"
                           y3="1.84864"
                           yFract="0.41788543"
                           z3="12.62024"
                           zFract="0.74943943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68307"
                           xFract="0.45654676"
                           y3="2.85623"
                           yFract="0.64565049"
                           z3="14.7662"
                           zFract="0.87687497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51823"
                           xFract="0.9058781"
                           y3="1.9211"
                           yFract="0.43426513"
                           z3="8.37654"
                           zFract="0.49743186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70639"
                           xFract="0.00673091"
                           y3="3.0151"
                           yFract="0.6815625"
                           z3="10.40823"
                           zFract="0.61808159"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20079"
                           xFract="0.44793119"
                           y3="4.31089"
                           yFract="0.97447596"
                           z3="4.26775"
                           zFract="0.25343576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61196"
                           xFract="0.77625919"
                           y3="0.61194"
                           yFract="0.13832974"
                           z3="6.21529"
                           zFract="0.36908834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.85635"
                           xFract="0.96263363"
                           y3="1.83761"
                           yFract="0.4153923"
                           z3="0.16929"
                           zFract="0.01005311"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48709"
                           xFract="0.63427505"
                           y3="1.30405"
                           yFract="0.29478084"
                           z3="2.21465"
                           zFract="0.13151462"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75423"
                           xFract="0.29798258"
                           y3="3.94279"
                           yFract="0.89126689"
                           z3="12.49532"
                           zFract="0.74202119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45144"
                           xFract="0.95214081"
                           y3="0.71405"
                           yFract="0.16141187"
                           z3="14.75838"
                           zFract="0.87641059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36561"
                           xFract="0.40099119"
                           y3="4.18106"
                           yFract="0.94512787"
                           z3="8.44534"
                           zFract="0.50151747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17757"
                           xFract="0.53845201"
                           y3="0.99235"
                           yFract="0.22432104"
                           z3="10.57331"
                           zFract="0.62788469"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97716"
                           xFract="0.43153178"
                           y3="2.12553"
                           yFract="0.48047593"
                           z3="4.23362"
                           zFract="0.25140899"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23815"
                           xFract="0.7420348"
                           y3="2.68864"
                           yFract="0.60776714"
                           z3="6.3176"
                           zFract="0.37516391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58801"
                           xFract="0.96194367"
                           y3="4.02833"
                           yFract="0.91060393"
                           z3="16.79214"
                           zFract="0.99718325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33707"
                           xFract="0.65737302"
                           y3="3.5003"
                           yFract="0.79124255"
                           z3="2.08034"
                           zFract="0.12353876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.40564"
                           xFract="0.28191033"
                           y3="1.79164"
                           yFract="0.40500003"
                           z3="12.56464"
                           zFract="0.74613769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3224"
                           xFract="0.98571828"
                           y3="2.96668"
                           yFract="0.67061828"
                           z3="14.75861"
                           zFract="0.87642425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.96821"
                           xFract="0.39930812"
                           y3="1.85593"
                           yFract="0.4195329"
                           z3="8.55341"
                           zFract="0.50793509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.96063"
                           xFract="0.55208089"
                           y3="3.22073"
                           yFract="0.72804572"
                           z3="10.45603"
                           zFract="0.62092014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.512">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2817"
                           xFract="0.92025512"
                           y3="4.19003"
                           yFract="0.94715612"
                           z3="4.3226"
                           zFract="0.25669297"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99734"
                           xFract="0.24477618"
                           y3="0.43824"
                           yFract="0.0990643"
                           z3="6.27138"
                           zFract="0.37241918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.36543"
                           xFract="0.47829387"
                           y3="1.86676"
                           yFract="0.4219811"
                           z3="0.12273"
                           zFract="0.00728819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00618"
                           xFract="0.12828848"
                           y3="1.12434"
                           yFract="0.25415688"
                           z3="2.08899"
                           zFract="0.12405243"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.78554"
                           xFract="0.80732355"
                           y3="4.05023"
                           yFract="0.91555424"
                           z3="12.56124"
                           zFract="0.74593578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98785"
                           xFract="0.47602779"
                           y3="0.76865"
                           yFract="0.17375365"
                           z3="14.75017"
                           zFract="0.87592305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24451"
                           xFract="0.90121097"
                           y3="4.08595"
                           yFract="0.92362884"
                           z3="8.26651"
                           zFract="0.49089784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35578"
                           xFract="0.03520758"
                           y3="0.92773"
                           yFract="0.20971314"
                           z3="10.36896"
                           zFract="0.61574958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55111"
                           xFract="0.94113625"
                           y3="2.1761"
                           yFract="0.49190784"
                           z3="4.38905"
                           zFract="0.26063903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17113"
                           xFract="0.28614395"
                           y3="2.82809"
                           yFract="0.63928926"
                           z3="6.39623"
                           zFract="0.37983327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05263"
                           xFract="0.44903772"
                           y3="4.06406"
                           yFract="0.91868011"
                           z3="16.77534"
                           zFract="0.9961856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1810"
                           xFract="0.15474296"
                           y3="3.41465"
                           yFract="0.77188083"
                           z3="2.0772"
                           zFract="0.1233523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95395"
                           xFract="0.78687629"
                           y3="1.84558"
                           yFract="0.41719372"
                           z3="12.61601"
                           zFract="0.74918824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68864"
                           xFract="0.45741677"
                           y3="2.85428"
                           yFract="0.64520969"
                           z3="14.76141"
                           zFract="0.87659052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51827"
                           xFract="0.90658782"
                           y3="1.92731"
                           yFract="0.4356689"
                           z3="8.37853"
                           zFract="0.49755003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70149"
                           xFract="0.00616206"
                           y3="3.00158"
                           yFract="0.67850631"
                           z3="10.4061"
                           zFract="0.6179551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19724"
                           xFract="0.44921615"
                           y3="4.31611"
                           yFract="0.97565594"
                           z3="4.26748"
                           zFract="0.25341973"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61275"
                           xFract="0.77668171"
                           y3="0.61431"
                           yFract="0.13886548"
                           z3="6.22464"
                           zFract="0.36964358"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.85908"
                           xFract="0.96232151"
                           y3="1.83012"
                           yFract="0.41369919"
                           z3="0.1645"
                           zFract="0.00976866"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48693"
                           xFract="0.63284448"
                           y3="1.29167"
                           yFract="0.29198235"
                           z3="2.20576"
                           zFract="0.13098669"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74762"
                           xFract="0.29818363"
                           y3="3.93312"
                           yFract="0.88908099"
                           z3="12.50256"
                           zFract="0.74245113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45408"
                           xFract="0.95269041"
                           y3="0.71434"
                           yFract="0.16147743"
                           z3="14.75632"
                           zFract="0.87628826"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37505"
                           xFract="0.39997729"
                           y3="4.18844"
                           yFract="0.94679611"
                           z3="8.44363"
                           zFract="0.50141592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1913"
                           xFract="0.54064933"
                           y3="0.98801"
                           yFract="0.22333999"
                           z3="10.57879"
                           zFract="0.62821011"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98583"
                           xFract="0.43335226"
                           y3="2.12662"
                           yFract="0.48072233"
                           z3="4.23727"
                           zFract="0.25162574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2396"
                           xFract="0.74227006"
                           y3="2.68821"
                           yFract="0.60766994"
                           z3="6.31338"
                           zFract="0.37491331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.59581"
                           xFract="0.96369895"
                           y3="4.03035"
                           yFract="0.91106055"
                           z3="16.78863"
                           zFract="0.99697481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32666"
                           xFract="0.65458236"
                           y3="3.49364"
                           yFract="0.78973706"
                           z3="2.07465"
                           zFract="0.12320087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.39624"
                           xFract="0.27960335"
                           y3="1.78751"
                           yFract="0.40406644"
                           z3="12.55925"
                           zFract="0.74581761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31823"
                           xFract="0.98577223"
                           y3="2.97438"
                           yFract="0.67235886"
                           z3="14.7548"
                           zFract="0.87619799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.95973"
                           xFract="0.39895347"
                           y3="1.86748"
                           yFract="0.42214377"
                           z3="8.56425"
                           zFract="0.50857881"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.94868"
                           xFract="0.54971776"
                           y3="3.22052"
                           yFract="0.72799824"
                           z3="10.4448"
                           zFract="0.62025326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.513">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27789"
                           xFract="0.91968671"
                           y3="4.1916"
                           yFract="0.94751102"
                           z3="4.31818"
                           zFract="0.25643049"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.00417"
                           xFract="0.24731697"
                           y3="0.44889"
                           yFract="0.10147173"
                           z3="6.26517"
                           zFract="0.37205041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.38254"
                           xFract="0.48227296"
                           y3="1.87233"
                           yFract="0.4232402"
                           z3="0.13121"
                           zFract="0.00779177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.01096"
                           xFract="0.12898462"
                           y3="1.12222"
                           yFract="0.25367766"
                           z3="2.08403"
                           zFract="0.12375789"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.7786"
                           xFract="0.80661258"
                           y3="4.05596"
                           yFract="0.91684951"
                           z3="12.5691"
                           zFract="0.74640254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98615"
                           xFract="0.47644548"
                           y3="0.77529"
                           yFract="0.17525462"
                           z3="14.74315"
                           zFract="0.87550617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2402"
                           xFract="0.90244689"
                           y3="4.10435"
                           yFract="0.92778816"
                           z3="8.27149"
                           zFract="0.49119357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35075"
                           xFract="0.03625445"
                           y3="0.92828"
                           yFract="0.20983747"
                           z3="10.37927"
                           zFract="0.61636183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53903"
                           xFract="0.93885731"
                           y3="2.17686"
                           yFract="0.49207964"
                           z3="4.39739"
                           zFract="0.2611343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17833"
                           xFract="0.28436372"
                           y3="2.82481"
                           yFract="0.63854781"
                           z3="6.39278"
                           zFract="0.37962839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.05016"
                           xFract="0.44864192"
                           y3="4.05628"
                           yFract="0.91692144"
                           z3="16.7765"
                           zFract="0.99625448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18243"
                           xFract="0.15264444"
                           y3="3.39856"
                           yFract="0.76824369"
                           z3="2.08641"
                           zFract="0.12389922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95121"
                           xFract="0.78595674"
                           y3="1.84219"
                           yFract="0.41642741"
                           z3="12.61251"
                           zFract="0.7489804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69448"
                           xFract="0.4584165"
                           y3="2.85301"
                           yFract="0.64492261"
                           z3="14.75631"
                           zFract="0.87628766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51842"
                           xFract="0.90722978"
                           y3="1.93273"
                           yFract="0.43689409"
                           z3="8.37956"
                           zFract="0.4976112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69604"
                           xFract="0.00593032"
                           y3="2.99009"
                           yFract="0.675909"
                           z3="10.40482"
                           zFract="0.61787909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19417"
                           xFract="0.45040827"
                           y3="4.32134"
                           yFract="0.97683818"
                           z3="4.26657"
                           zFract="0.25336569"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61333"
                           xFract="0.77703148"
                           y3="0.6164"
                           yFract="0.13933792"
                           z3="6.23515"
                           zFract="0.3702677"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.86185"
                           xFract="0.96200479"
                           y3="1.82252"
                           yFract="0.41198121"
                           z3="0.15875"
                           zFract="0.0094272"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48737"
                           xFract="0.63150198"
                           y3="1.27903"
                           yFract="0.28912508"
                           z3="2.19727"
                           zFract="0.13048253"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74123"
                           xFract="0.29840378"
                           y3="3.9240"
                           yFract="0.88701941"
                           z3="12.51043"
                           zFract="0.74291849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45692"
                           xFract="0.95330967"
                           y3="0.7149"
                           yFract="0.16160401"
                           z3="14.75403"
                           zFract="0.87615227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38383"
                           xFract="0.39903157"
                           y3="4.19528"
                           yFract="0.94834229"
                           z3="8.44188"
                           zFract="0.501312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.20428"
                           xFract="0.5425981"
                           y3="0.98277"
                           yFract="0.22215549"
                           z3="10.58367"
                           zFract="0.62849991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99422"
                           xFract="0.43500829"
                           y3="2.12674"
                           yFract="0.48074946"
                           z3="4.24054"
                           zFract="0.25181993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24111"
                           xFract="0.74249672"
                           y3="2.6876"
                           yFract="0.60753205"
                           z3="6.30976"
                           zFract="0.37469834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.60325"
                           xFract="0.96542896"
                           y3="4.03277"
                           yFract="0.91160759"
                           z3="16.78581"
                           zFract="0.99680735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31575"
                           xFract="0.65166556"
                           y3="3.48673"
                           yFract="0.78817505"
                           z3="2.0692"
                           zFract="0.12287723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.38755"
                           xFract="0.27741163"
                           y3="1.78317"
                           yFract="0.40308538"
                           z3="12.55402"
                           zFract="0.74550703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31387"
                           xFract="0.98579238"
                           y3="2.98211"
                           yFract="0.67410622"
                           z3="14.75073"
                           zFract="0.8759563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.95128"
                           xFract="0.39861374"
                           y3="1.87911"
                           yFract="0.42477273"
                           z3="8.57324"
                           zFract="0.50911267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.93599"
                           xFract="0.54723351"
                           y3="3.22052"
                           yFract="0.72799824"
                           z3="10.43426"
                           zFract="0.61962735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.514">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27444"
                           xFract="0.91932327"
                           y3="4.19436"
                           yFract="0.94813491"
                           z3="4.31249"
                           zFract="0.2560926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01116"
                           xFract="0.24997499"
                           y3="0.4603"
                           yFract="0.10405096"
                           z3="6.25953"
                           zFract="0.37171548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.39883"
                           xFract="0.48608812"
                           y3="1.87787"
                           yFract="0.42449252"
                           z3="0.13892"
                           zFract="0.00824962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.01579"
                           xFract="0.12973689"
                           y3="1.12051"
                           yFract="0.25329111"
                           z3="2.07999"
                           zFract="0.12351798"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.77166"
                           xFract="0.80585074"
                           y3="4.06124"
                           yFract="0.91804305"
                           z3="12.57714"
                           zFract="0.74687999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98412"
                           xFract="0.47679065"
                           y3="0.78186"
                           yFract="0.17673977"
                           z3="14.73551"
                           zFract="0.87505248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23539"
                           xFract="0.90357475"
                           y3="4.12266"
                           yFract="0.93192713"
                           z3="8.2769"
                           zFract="0.49151484"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.34573"
                           xFract="0.03726431"
                           y3="0.92852"
                           yFract="0.20989172"
                           z3="10.39013"
                           zFract="0.61700674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52799"
                           xFract="0.93669946"
                           y3="2.17689"
                           yFract="0.49208642"
                           z3="4.40413"
                           zFract="0.26153454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.18577"
                           xFract="0.28247547"
                           y3="2.82099"
                           yFract="0.6376843"
                           z3="6.38943"
                           zFract="0.37942946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.04692"
                           xFract="0.44838782"
                           y3="4.04842"
                           yFract="0.91514469"
                           z3="16.77831"
                           zFract="0.99636197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18424"
                           xFract="0.15048284"
                           y3="3.38257"
                           yFract="0.76462915"
                           z3="2.0962"
                           zFract="0.12448059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94883"
                           xFract="0.78508167"
                           y3="1.83857"
                           yFract="0.41560911"
                           z3="12.60983"
                           zFract="0.74882125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70052"
                           xFract="0.45953675"
                           y3="2.85246"
                           yFract="0.64479828"
                           z3="14.75094"
                           zFract="0.87596877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51859"
                           xFract="0.90778863"
                           y3="1.93738"
                           yFract="0.43794522"
                           z3="8.3796"
                           zFract="0.49761357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69011"
                           xFract="0.00603555"
                           y3="2.98075"
                           yFract="0.67379769"
                           z3="10.40444"
                           zFract="0.61785652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19159"
                           xFract="0.45149542"
                           y3="4.32649"
                           yFract="0.97800233"
                           z3="4.26503"
                           zFract="0.25327424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61372"
                           xFract="0.77730562"
                           y3="0.61815"
                           yFract="0.13973351"
                           z3="6.24673"
                           zFract="0.37095537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.86472"
                           xFract="0.96169973"
                           y3="1.81485"
                           yFract="0.41024741"
                           z3="0.15207"
                           zFract="0.00903051"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48846"
                           xFract="0.63025395"
                           y3="1.2661"
                           yFract="0.28620225"
                           z3="2.18924"
                           zFract="0.13000567"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73514"
                           xFract="0.29863076"
                           y3="3.91546"
                           yFract="0.88508895"
                           z3="12.51885"
                           zFract="0.7434185"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45992"
                           xFract="0.95399756"
                           y3="0.71579"
                           yFract="0.1618052"
                           z3="14.75156"
                           zFract="0.87600559"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39196"
                           xFract="0.39815771"
                           y3="4.20163"
                           yFract="0.94977771"
                           z3="8.44005"
                           zFract="0.50120333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.2164"
                           xFract="0.54427228"
                           y3="0.97659"
                           yFract="0.2207585"
                           z3="10.58787"
                           zFract="0.62874932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0022"
                           xFract="0.43647555"
                           y3="2.1259"
                           yFract="0.48055958"
                           z3="4.24334"
                           zFract="0.2519862"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24263"
                           xFract="0.74271968"
                           y3="2.68694"
                           yFract="0.60738285"
                           z3="6.30692"
                           zFract="0.37452969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.61035"
                           xFract="0.96713875"
                           y3="4.0356"
                           yFract="0.91224731"
                           z3="16.78372"
                           zFract="0.99668323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30445"
                           xFract="0.64864642"
                           y3="3.47959"
                           yFract="0.78656105"
                           z3="2.06405"
                           zFract="0.1225714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37969"
                           xFract="0.27535865"
                           y3="1.77862"
                           yFract="0.40205685"
                           z3="12.5490"
                           zFract="0.74520892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30939"
                           xFract="0.98578565"
                           y3="2.98981"
                           yFract="0.67584681"
                           z3="14.74637"
                           zFract="0.87569739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.94294"
                           xFract="0.39829329"
                           y3="1.89072"
                           yFract="0.42739716"
                           z3="8.58026"
                           zFract="0.50952955"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.92272"
                           xFract="0.54467075"
                           y3="3.22083"
                           yFract="0.72806831"
                           z3="10.42462"
                           zFract="0.61905489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.515">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27137"
                           xFract="0.91917324"
                           y3="4.19835"
                           yFract="0.94903685"
                           z3="4.30559"
                           zFract="0.25568285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01825"
                           xFract="0.2527283"
                           y3="0.47238"
                           yFract="0.10678165"
                           z3="6.25448"
                           zFract="0.3714156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.41426"
                           xFract="0.48972928"
                           y3="1.88336"
                           yFract="0.42573354"
                           z3="0.14574"
                           zFract="0.00865461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.02067"
                           xFract="0.13053512"
                           y3="1.11912"
                           yFract="0.2529769"
                           z3="2.07686"
                           zFract="0.12333211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.76476"
                           xFract="0.80503118"
                           y3="4.06594"
                           yFract="0.91910548"
                           z3="12.58525"
                           zFract="0.74736159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98181"
                           xFract="0.47706519"
                           y3="0.78829"
                           yFract="0.17819327"
                           z3="14.72736"
                           zFract="0.8745685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2301"
                           xFract="0.90458717"
                           y3="4.14078"
                           yFract="0.93602315"
                           z3="8.2827"
                           zFract="0.49185927"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3407"
                           xFract="0.03823092"
                           y3="0.92836"
                           yFract="0.20985556"
                           z3="10.40149"
                           zFract="0.61768134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51808"
                           xFract="0.93468031"
                           y3="2.17619"
                           yFract="0.49192818"
                           z3="4.4092"
                           zFract="0.26183562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.19341"
                           xFract="0.28049608"
                           y3="2.81671"
                           yFract="0.63671681"
                           z3="6.3862"
                           zFract="0.37923765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.04293"
                           xFract="0.44827263"
                           y3="4.04049"
                           yFract="0.91335211"
                           z3="16.7807"
                           zFract="0.9965039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18648"
                           xFract="0.14825175"
                           y3="3.36671"
                           yFract="0.761044"
                           z3="2.10653"
                           zFract="0.12509403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94677"
                           xFract="0.78425003"
                           y3="1.83478"
                           yFract="0.41475238"
                           z3="12.60801"
                           zFract="0.74871317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70669"
                           xFract="0.46076496"
                           y3="2.85264"
                           yFract="0.64483897"
                           z3="14.74531"
                           zFract="0.87563444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51872"
                           xFract="0.90825601"
                           y3="1.94129"
                           yFract="0.43882907"
                           z3="8.37864"
                           zFract="0.49755656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68379"
                           xFract="0.00647144"
                           y3="2.97366"
                           yFract="0.672195"
                           z3="10.40504"
                           zFract="0.61789216"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1895"
                           xFract="0.45246969"
                           y3="4.33149"
                           yFract="0.97913258"
                           z3="4.26291"
                           zFract="0.25314834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61395"
                           xFract="0.77749984"
                           y3="0.61947"
                           yFract="0.14003189"
                           z3="6.25927"
                           zFract="0.37170004"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.86776"
                           xFract="0.96142456"
                           y3="1.80715"
                           yFract="0.40850682"
                           z3="0.14446"
                           zFract="0.0085786"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49022"
                           xFract="0.62910543"
                           y3="1.25289"
                           yFract="0.28321613"
                           z3="2.18175"
                           zFract="0.12956089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72943"
                           xFract="0.29885454"
                           y3="3.90755"
                           yFract="0.8833009"
                           z3="12.52779"
                           zFract="0.74394939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46307"
                           xFract="0.95475663"
                           y3="0.71705"
                           yFract="0.16209002"
                           z3="14.74892"
                           zFract="0.87584882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39946"
                           xFract="0.39735293"
                           y3="4.2075"
                           yFract="0.95110462"
                           z3="8.43811"
                           zFract="0.50108812"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.22757"
                           xFract="0.5456531"
                           y3="0.96946"
                           yFract="0.21914677"
                           z3="10.59134"
                           zFract="0.62895538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00966"
                           xFract="0.4377359"
                           y3="2.12413"
                           yFract="0.48015947"
                           z3="4.24564"
                           zFract="0.25212278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24408"
                           xFract="0.74294251"
                           y3="2.6864"
                           yFract="0.60726079"
                           z3="6.30502"
                           zFract="0.37441686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.61714"
                           xFract="0.96883646"
                           y3="4.03886"
                           yFract="0.91298424"
                           z3="16.7824"
                           zFract="0.99660485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29288"
                           xFract="0.64555521"
                           y3="3.47228"
                           yFract="0.78490863"
                           z3="2.05923"
                           zFract="0.12228517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37272"
                           xFract="0.27346182"
                           y3="1.77391"
                           yFract="0.40099216"
                           z3="12.54424"
                           zFract="0.74492626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30483"
                           xFract="0.98575647"
                           y3="2.99745"
                           yFract="0.67757383"
                           z3="14.74172"
                           zFract="0.87542125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.93479"
                           xFract="0.39799985"
                           y3="1.90224"
                           yFract="0.43000126"
                           z3="8.58518"
                           zFract="0.50982172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90903"
                           xFract="0.54206984"
                           y3="3.22153"
                           yFract="0.72822655"
                           z3="10.41609"
                           zFract="0.61854835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.516">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26869"
                           xFract="0.91923971"
                           y3="4.20358"
                           yFract="0.95021909"
                           z3="4.29757"
                           zFract="0.25520659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02534"
                           xFract="0.25554943"
                           y3="0.48506"
                           yFract="0.10964796"
                           z3="6.25001"
                           zFract="0.37115015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.42877"
                           xFract="0.49317904"
                           y3="1.88875"
                           yFract="0.42695195"
                           z3="0.15154"
                           zFract="0.00899904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.02555"
                           xFract="0.13135934"
                           y3="1.11796"
                           yFract="0.25271469"
                           z3="2.07462"
                           zFract="0.12319909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75789"
                           xFract="0.80413951"
                           y3="4.06995"
                           yFract="0.92001194"
                           z3="12.59333"
                           zFract="0.74784141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97927"
                           xFract="0.47727209"
                           y3="0.79452"
                           yFract="0.17960156"
                           z3="14.71881"
                           zFract="0.87406077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22437"
                           xFract="0.90547955"
                           y3="4.1586"
                           yFract="0.94005136"
                           z3="8.28881"
                           zFract="0.4922221"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.33564"
                           xFract="0.03914916"
                           y3="0.92772"
                           yFract="0.20971088"
                           z3="10.41329"
                           zFract="0.61838207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50941"
                           xFract="0.93282141"
                           y3="2.17476"
                           yFract="0.49160493"
                           z3="4.41255"
                           zFract="0.26203456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.2012"
                           xFract="0.27844212"
                           y3="2.81203"
                           yFract="0.63565889"
                           z3="6.3831"
                           zFract="0.37905356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.03823"
                           xFract="0.44829531"
                           y3="4.03255"
                           yFract="0.91155728"
                           z3="16.78359"
                           zFract="0.99667551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18923"
                           xFract="0.14593664"
                           y3="3.35099"
                           yFract="0.75749049"
                           z3="2.11734"
                           zFract="0.12573597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9450"
                           xFract="0.78346386"
                           y3="1.83089"
                           yFract="0.41387304"
                           z3="12.60711"
                           zFract="0.74865972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71293"
                           xFract="0.46209391"
                           y3="2.85359"
                           yFract="0.64505372"
                           z3="14.73947"
                           zFract="0.87528764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51872"
                           xFract="0.90862108"
                           y3="1.94452"
                           yFract="0.43955921"
                           z3="8.37669"
                           zFract="0.49744076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67716"
                           xFract="0.0072291"
                           y3="2.96888"
                           yFract="0.67111448"
                           z3="10.40664"
                           zFract="0.61798717"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1879"
                           xFract="0.45332318"
                           y3="4.33627"
                           yFract="0.9802131"
                           z3="4.26025"
                           zFract="0.25299038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61401"
                           xFract="0.77760653"
                           y3="0.62031"
                           yFract="0.14022177"
                           z3="6.27266"
                           zFract="0.3724952"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.87102"
                           xFract="0.96119359"
                           y3="1.79946"
                           yFract="0.4067685"
                           z3="0.13593"
                           zFract="0.00807206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49268"
                           xFract="0.62805891"
                           y3="1.23937"
                           yFract="0.28015994"
                           z3="2.17483"
                           zFract="0.12914995"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72417"
                           xFract="0.29906257"
                           y3="3.90028"
                           yFract="0.88165751"
                           z3="12.53721"
                           zFract="0.74450879"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46633"
                           xFract="0.95558471"
                           y3="0.71873"
                           yFract="0.16246979"
                           z3="14.74617"
                           zFract="0.87568551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.40637"
                           xFract="0.39661732"
                           y3="4.21296"
                           yFract="0.95233885"
                           z3="8.43603"
                           zFract="0.50096461"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.2377"
                           xFract="0.54672522"
                           y3="0.9614"
                           yFract="0.21732481"
                           z3="10.59402"
                           zFract="0.62911453"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01651"
                           xFract="0.43877624"
                           y3="2.12147"
                           yFract="0.47955818"
                           z3="4.24739"
                           zFract="0.25222671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24542"
                           xFract="0.74317545"
                           y3="2.68614"
                           yFract="0.60720202"
                           z3="6.30418"
                           zFract="0.37436698"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62365"
                           xFract="0.97052795"
                           y3="4.04255"
                           yFract="0.91381836"
                           z3="16.78189"
                           zFract="0.99657456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28114"
                           xFract="0.64241376"
                           y3="3.46482"
                           yFract="0.78322229"
                           z3="2.05479"
                           zFract="0.1220215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36674"
                           xFract="0.27174185"
                           y3="1.76905"
                           yFract="0.39989355"
                           z3="12.53982"
                           zFract="0.74466378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30027"
                           xFract="0.98571486"
                           y3="3.00498"
                           yFract="0.67927598"
                           z3="14.73676"
                           zFract="0.87512671"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92689"
                           xFract="0.39773614"
                           y3="1.91359"
                           yFract="0.43256692"
                           z3="8.58792"
                           zFract="0.50998443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89507"
                           xFract="0.53946808"
                           y3="3.22269"
                           yFract="0.72848876"
                           z3="10.40885"
                           zFract="0.61811841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.517">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26639"
                           xFract="0.91952298"
                           y3="4.21007"
                           yFract="0.95168615"
                           z3="4.28849"
                           zFract="0.25466739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03238"
                           xFract="0.25841955"
                           y3="0.49826"
                           yFract="0.11263182"
                           z3="6.24614"
                           zFract="0.37092033"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.44233"
                           xFract="0.49642812"
                           y3="1.89401"
                           yFract="0.42814098"
                           z3="0.1562"
                           zFract="0.00927577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03042"
                           xFract="0.13219743"
                           y3="1.11694"
                           yFract="0.25248412"
                           z3="2.07326"
                           zFract="0.12311832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75107"
                           xFract="0.80316833"
                           y3="4.07317"
                           yFract="0.92073982"
                           z3="12.60131"
                           zFract="0.7483153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97657"
                           xFract="0.47741829"
                           y3="0.80049"
                           yFract="0.18095107"
                           z3="14.70996"
                           zFract="0.87353522"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21825"
                           xFract="0.90625149"
                           y3="4.17603"
                           yFract="0.94399141"
                           z3="8.29522"
                           zFract="0.49260275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.33054"
                           xFract="0.04001193"
                           y3="0.92652"
                           yFract="0.20943963"
                           z3="10.42544"
                           zFract="0.61910359"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50206"
                           xFract="0.93113727"
                           y3="2.17259"
                           yFract="0.4911144"
                           z3="4.41417"
                           zFract="0.26213076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.2091"
                           xFract="0.27633158"
                           y3="2.80704"
                           yFract="0.6345309"
                           z3="6.38011"
                           zFract="0.378876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.03286"
                           xFract="0.44844915"
                           y3="4.02461"
                           yFract="0.90976244"
                           z3="16.78689"
                           zFract="0.99687148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19253"
                           xFract="0.14352855"
                           y3="3.3354"
                           yFract="0.75396638"
                           z3="2.12857"
                           zFract="0.12640285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94348"
                           xFract="0.7827255"
                           y3="1.82699"
                           yFract="0.41299145"
                           z3="12.60714"
                           zFract="0.74866151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71918"
                           xFract="0.46351297"
                           y3="2.85532"
                           yFract="0.64544479"
                           z3="14.73345"
                           zFract="0.87493015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51853"
                           xFract="0.90888114"
                           y3="1.94715"
                           yFract="0.44015372"
                           z3="8.37381"
                           zFract="0.49726974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67031"
                           xFract="0.00829205"
                           y3="2.96642"
                           yFract="0.6705584"
                           z3="10.40925"
                           zFract="0.61814216"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18677"
                           xFract="0.45404961"
                           y3="4.34074"
                           yFract="0.98122355"
                           z3="4.2571"
                           zFract="0.25280332"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61393"
                           xFract="0.77762138"
                           y3="0.62058"
                           yFract="0.14028281"
                           z3="6.28676"
                           zFract="0.37333251"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.87455"
                           xFract="0.96102113"
                           y3="1.79182"
                           yFract="0.40504148"
                           z3="0.12653"
                           zFract="0.00751385"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49585"
                           xFract="0.62711522"
                           y3="1.22553"
                           yFract="0.27703141"
                           z3="2.16851"
                           zFract="0.12877464"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71942"
                           xFract="0.29924649"
                           y3="3.89368"
                           yFract="0.88016559"
                           z3="12.54707"
                           zFract="0.74509431"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46967"
                           xFract="0.9564827"
                           y3="0.72089"
                           yFract="0.16295806"
                           z3="14.74334"
                           zFract="0.87551745"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.41273"
                           xFract="0.39594416"
                           y3="4.21802"
                           yFract="0.95348266"
                           z3="8.43377"
                           zFract="0.5008304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.24673"
                           xFract="0.54748479"
                           y3="0.95248"
                           yFract="0.21530845"
                           z3="10.59587"
                           zFract="0.62922439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02265"
                           xFract="0.43958152"
                           y3="2.11796"
                           yFract="0.47876475"
                           z3="4.24854"
                           zFract="0.252295"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24661"
                           xFract="0.74342536"
                           y3="2.68629"
                           yFract="0.60723592"
                           z3="6.30451"
                           zFract="0.37438657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62992"
                           xFract="0.97222106"
                           y3="4.04667"
                           yFract="0.91474969"
                           z3="16.7822"
                           zFract="0.99659297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26932"
                           xFract="0.63924309"
                           y3="3.45724"
                           yFract="0.78150883"
                           z3="2.05077"
                           zFract="0.12178278"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36183"
                           xFract="0.27021665"
                           y3="1.76406"
                           yFract="0.39876556"
                           z3="12.53578"
                           zFract="0.74442387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29574"
                           xFract="0.98566217"
                           y3="3.01236"
                           yFract="0.68094423"
                           z3="14.73151"
                           zFract="0.87481494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91931"
                           xFract="0.39750796"
                           y3="1.9247"
                           yFract="0.43507833"
                           z3="8.5884"
                           zFract="0.51001293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88099"
                           xFract="0.53690046"
                           y3="3.22436"
                           yFract="0.72886626"
                           z3="10.40308"
                           zFract="0.61777576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.518">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26448"
                           xFract="0.9200205"
                           y3="4.21778"
                           yFract="0.953429"
                           z3="4.27844"
                           zFract="0.25407058"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03929"
                           xFract="0.26131168"
                           y3="0.51188"
                           yFract="0.11571062"
                           z3="6.24287"
                           zFract="0.37072615"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.4549"
                           xFract="0.49946418"
                           y3="1.8991"
                           yFract="0.42929157"
                           z3="0.15963"
                           zFract="0.00947946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03526"
                           xFract="0.13303643"
                           y3="1.11598"
                           yFract="0.25226711"
                           z3="2.07272"
                           zFract="0.12308626"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74433"
                           xFract="0.80211223"
                           y3="4.0755"
                           yFract="0.92126651"
                           z3="12.6091"
                           zFract="0.7487779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97374"
                           xFract="0.47750173"
                           y3="0.80613"
                           yFract="0.18222599"
                           z3="14.70093"
                           zFract="0.87299898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21179"
                           xFract="0.90690263"
                           y3="4.19298"
                           yFract="0.94782295"
                           z3="8.30191"
                           zFract="0.49300003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.32538"
                           xFract="0.04081863"
                           y3="0.92472"
                           yFract="0.20903274"
                           z3="10.43785"
                           zFract="0.61984054"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49607"
                           xFract="0.929638"
                           y3="2.1697"
                           yFract="0.49046111"
                           z3="4.41404"
                           zFract="0.26212304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.21708"
                           xFract="0.27417825"
                           y3="2.80181"
                           yFract="0.63334866"
                           z3="6.37722"
                           zFract="0.37870438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.02687"
                           xFract="0.44872888"
                           y3="4.01671"
                           yFract="0.90797665"
                           z3="16.79053"
                           zFract="0.99708764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19645"
                           xFract="0.14101379"
                           y3="3.31994"
                           yFract="0.75047165"
                           z3="2.14018"
                           zFract="0.1270923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94218"
                           xFract="0.78203246"
                           y3="1.82311"
                           yFract="0.41211438"
                           z3="12.60811"
                           zFract="0.74871911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72537"
                           xFract="0.46501523"
                           y3="2.85789"
                           yFract="0.64602574"
                           z3="14.72727"
                           zFract="0.87456315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51805"
                           xFract="0.90902678"
                           y3="1.94927"
                           yFract="0.44063295"
                           z3="8.37008"
                           zFract="0.49704824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66333"
                           xFract="0.00964153"
                           y3="2.96627"
                           yFract="0.6705245"
                           z3="10.41288"
                           zFract="0.61835773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18612"
                           xFract="0.45464026"
                           y3="4.34484"
                           yFract="0.98215035"
                           z3="4.25353"
                           zFract="0.25259132"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61371"
                           xFract="0.77753876"
                           y3="0.62023"
                           yFract="0.14020369"
                           z3="6.30142"
                           zFract="0.37420308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.8784"
                           xFract="0.96092035"
                           y3="1.78426"
                           yFract="0.40333255"
                           z3="0.11629"
                           zFract="0.00690576"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49975"
                           xFract="0.62627827"
                           y3="1.21137"
                           yFract="0.27383055"
                           z3="2.1628"
                           zFract="0.12843556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71524"
                           xFract="0.29939794"
                           y3="3.88778"
                           yFract="0.87883189"
                           z3="12.55734"
                           zFract="0.74570419"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47306"
                           xFract="0.95744925"
                           y3="0.72357"
                           yFract="0.16356387"
                           z3="14.74047"
                           zFract="0.87534702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.41859"
                           xFract="0.3953282"
                           y3="4.22272"
                           yFract="0.95454509"
                           z3="8.43129"
                           zFract="0.50068313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.25461"
                           xFract="0.54792768"
                           y3="0.94275"
                           yFract="0.21310899"
                           z3="10.59687"
                           zFract="0.62928377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02803"
                           xFract="0.44015099"
                           y3="2.11368"
                           yFract="0.47779726"
                           z3="4.24906"
                           zFract="0.25232588"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24761"
                           xFract="0.74370137"
                           y3="2.6870"
                           yFract="0.60739642"
                           z3="6.30606"
                           zFract="0.37447862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.63601"
                           xFract="0.9739264"
                           y3="4.05121"
                           yFract="0.91577596"
                           z3="16.78336"
                           zFract="0.99666186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25753"
                           xFract="0.63606586"
                           y3="3.44955"
                           yFract="0.77977051"
                           z3="2.04721"
                           zFract="0.12157137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35806"
                           xFract="0.26890558"
                           y3="1.75899"
                           yFract="0.39761949"
                           z3="12.53221"
                           zFract="0.74421187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29131"
                           xFract="0.98561098"
                           y3="3.01958"
                           yFract="0.68257631"
                           z3="14.7260"
                           zFract="0.87448774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.9121"
                           xFract="0.39731942"
                           y3="1.93552"
                           yFract="0.43752419"
                           z3="8.58658"
                           zFract="0.50990486"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86691"
                           xFract="0.53439275"
                           y3="3.22656"
                           yFract="0.72936357"
                           z3="10.3989"
                           zFract="0.61752754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.519">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26296"
                           xFract="0.92072886"
                           y3="4.22668"
                           yFract="0.95544084"
                           z3="4.2675"
                           zFract="0.25342092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0460"
                           xFract="0.26420084"
                           y3="0.52582"
                           yFract="0.11886176"
                           z3="6.24021"
                           zFract="0.37056819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.46647"
                           xFract="0.502283"
                           y3="1.9040"
                           yFract="0.43039922"
                           z3="0.16173"
                           zFract="0.00960416"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04005"
                           xFract="0.1338645"
                           y3="1.11501"
                           yFract="0.25204784"
                           z3="2.07298"
                           zFract="0.1231017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.73769"
                           xFract="0.80096606"
                           y3="4.07686"
                           yFract="0.92157394"
                           z3="12.61665"
                           zFract="0.74922625"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97084"
                           xFract="0.47753079"
                           y3="0.81141"
                           yFract="0.18341954"
                           z3="14.6918"
                           zFract="0.87245681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.20502"
                           xFract="0.90742752"
                           y3="4.20935"
                           yFract="0.95152339"
                           z3="8.30887"
                           zFract="0.49341335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.32018"
                           xFract="0.04156082"
                           y3="0.92228"
                           yFract="0.20848118"
                           z3="10.45042"
                           zFract="0.620587"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4915"
                           xFract="0.92833646"
                           y3="2.1661"
                           yFract="0.48964733"
                           z3="4.41221"
                           zFract="0.26201436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.22509"
                           xFract="0.27200097"
                           y3="2.79642"
                           yFract="0.63213025"
                           z3="6.37441"
                           zFract="0.37853751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.02031"
                           xFract="0.44912811"
                           y3="4.00888"
                           yFract="0.90620668"
                           z3="16.79443"
                           zFract="0.99731924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20105"
                           xFract="0.13838398"
                           y3="3.30464"
                           yFract="0.74701308"
                           z3="2.15211"
                           zFract="0.12780075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94109"
                           xFract="0.78138733"
                           y3="1.81929"
                           yFract="0.41125086"
                           z3="12.60998"
                           zFract="0.74883016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73145"
                           xFract="0.46659203"
                           y3="2.86131"
                           yFract="0.64679883"
                           z3="14.72096"
                           zFract="0.87418844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51722"
                           xFract="0.90905757"
                           y3="1.95098"
                           yFract="0.4410195"
                           z3="8.36562"
                           zFract="0.49678338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65632"
                           xFract="0.01125232"
                           y3="2.96838"
                           yFract="0.67100146"
                           z3="10.41751"
                           zFract="0.61863267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18592"
                           xFract="0.4550897"
                           y3="4.34847"
                           yFract="0.98297091"
                           z3="4.24961"
                           zFract="0.25235854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61335"
                           xFract="0.77735186"
                           y3="0.6192"
                           yFract="0.13997086"
                           z3="6.31648"
                           zFract="0.3750974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.8826"
                           xFract="0.96090392"
                           y3="1.77684"
                           yFract="0.40165526"
                           z3="0.10524"
                           zFract="0.00624956"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50439"
                           xFract="0.62554888"
                           y3="1.19688"
                           yFract="0.27055509"
                           z3="2.15771"
                           zFract="0.1281333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71169"
                           xFract="0.29950517"
                           y3="3.88258"
                           yFract="0.87765644"
                           z3="12.56799"
                           zFract="0.74633662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47649"
                           xFract="0.95848918"
                           y3="0.72683"
                           yFract="0.16430079"
                           z3="14.7376"
                           zFract="0.87517659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.42398"
                           xFract="0.39476581"
                           y3="4.22708"
                           yFract="0.95553067"
                           z3="8.42856"
                           zFract="0.50052101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.26131"
                           xFract="0.54806271"
                           y3="0.93234"
                           yFract="0.21075581"
                           z3="10.59701"
                           zFract="0.62929209"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0326"
                           xFract="0.44048277"
                           y3="2.1087"
                           yFract="0.47667153"
                           z3="4.24893"
                           zFract="0.25231816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24841"
                           xFract="0.74401848"
                           y3="2.68842"
                           yFract="0.60771741"
                           z3="6.30885"
                           zFract="0.3746443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.64195"
                           xFract="0.97564985"
                           y3="4.05617"
                           yFract="0.91689717"
                           z3="16.78537"
                           zFract="0.99678122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.24584"
                           xFract="0.63289803"
                           y3="3.44177"
                           yFract="0.77801184"
                           z3="2.04418"
                           zFract="0.12139144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35552"
                           xFract="0.26782851"
                           y3="1.75386"
                           yFract="0.39645985"
                           z3="12.52918"
                           zFract="0.74403193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.28699"
                           xFract="0.98555984"
                           y3="3.02661"
                           yFract="0.68416543"
                           z3="14.72023"
                           zFract="0.87414509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90531"
                           xFract="0.39717355"
                           y3="1.94599"
                           yFract="0.43989093"
                           z3="8.58243"
                           zFract="0.50965841"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85297"
                           xFract="0.53197008"
                           y3="3.22927"
                           yFract="0.72997616"
                           z3="10.39642"
                           zFract="0.61738027"/>
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                     <bond atomRefs2="a1 a26" order="S"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.520">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26183"
                           xFract="0.92164016"
                           y3="4.2367"
                           yFract="0.95770586"
                           z3="4.25577"
                           zFract="0.25272434"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05244"
                           xFract="0.26706313"
                           y3="0.53999"
                           yFract="0.12206489"
                           z3="6.23814"
                           zFract="0.37044526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47703"
                           xFract="0.50487697"
                           y3="1.90866"
                           yFract="0.43145262"
                           z3="0.16243"
                           zFract="0.00964573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04476"
                           xFract="0.13466901"
                           y3="1.11397"
                           yFract="0.25181275"
                           z3="2.07398"
                           zFract="0.12316108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.73118"
                           xFract="0.79972554"
                           y3="4.07716"
                           yFract="0.92164175"
                           z3="12.62388"
                           zFract="0.74965559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96792"
                           xFract="0.47750733"
                           y3="0.81626"
                           yFract="0.18451588"
                           z3="14.6827"
                           zFract="0.87191641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19802"
                           xFract="0.90783053"
                           y3="4.22504"
                           yFract="0.95507011"
                           z3="8.31614"
                           zFract="0.49384507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.31493"
                           xFract="0.04223708"
                           y3="0.91917"
                           yFract="0.20777816"
                           z3="10.46305"
                           zFract="0.62133702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48834"
                           xFract="0.92723184"
                           y3="2.1618"
                           yFract="0.48867532"
                           z3="4.40871"
                           zFract="0.26180652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.23311"
                           xFract="0.26981269"
                           y3="2.79095"
                           yFract="0.63089375"
                           z3="6.37164"
                           zFract="0.37837302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.01322"
                           xFract="0.44964127"
                           y3="4.00114"
                           yFract="0.90445706"
                           z3="16.79852"
                           zFract="0.99756212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20637"
                           xFract="0.13563019"
                           y3="3.28949"
                           yFract="0.74358843"
                           z3="2.16429"
                           zFract="0.12852404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94017"
                           xFract="0.7807879"
                           y3="1.81558"
                           yFract="0.41041222"
                           z3="12.61272"
                           zFract="0.74899287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73734"
                           xFract="0.46823109"
                           y3="2.86561"
                           yFract="0.64777085"
                           z3="14.71455"
                           zFract="0.87380779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51596"
                           xFract="0.9089714"
                           y3="1.9524"
                           yFract="0.44134049"
                           z3="8.36058"
                           zFract="0.49648409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64939"
                           xFract="0.01309272"
                           y3="2.97266"
                           yFract="0.67196896"
                           z3="10.4231"
                           zFract="0.61896463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18618"
                           xFract="0.45538692"
                           y3="4.35155"
                           yFract="0.98366715"
                           z3="4.24541"
                           zFract="0.25210913"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61285"
                           xFract="0.77705506"
                           y3="0.61744"
                           yFract="0.13957301"
                           z3="6.33175"
                           zFract="0.37600419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.8872"
                           xFract="0.96098501"
                           y3="1.76959"
                           yFract="0.4000164"
                           z3="0.09343"
                           zFract="0.00554824"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50976"
                           xFract="0.62492285"
                           y3="1.18204"
                           yFract="0.26720051"
                           z3="2.15319"
                           zFract="0.12786488"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70882"
                           xFract="0.29956067"
                           y3="3.8781"
                           yFract="0.87664373"
                           z3="12.57897"
                           zFract="0.74698866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47994"
                           xFract="0.95960085"
                           y3="0.73069"
                           yFract="0.16517335"
                           z3="14.73475"
                           zFract="0.87500735"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.42895"
                           xFract="0.39424835"
                           y3="4.23111"
                           yFract="0.95644165"
                           z3="8.42554"
                           zFract="0.50034167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.26682"
                           xFract="0.54790375"
                           y3="0.92139"
                           yFract="0.20828056"
                           z3="10.59629"
                           zFract="0.62924933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03632"
                           xFract="0.4405792"
                           y3="2.10311"
                           yFract="0.47540791"
                           z3="4.24813"
                           zFract="0.25227065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24899"
                           xFract="0.7443852"
                           y3="2.69066"
                           yFract="0.60822376"
                           z3="6.31287"
                           zFract="0.37488302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.64781"
                           xFract="0.97740284"
                           y3="4.06153"
                           yFract="0.9181088"
                           z3="16.78823"
                           zFract="0.99695106"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23437"
                           xFract="0.62976423"
                           y3="3.43391"
                           yFract="0.77623508"
                           z3="2.04173"
                           zFract="0.12124595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35426"
                           xFract="0.2670009"
                           y3="1.74872"
                           yFract="0.39529796"
                           z3="12.52678"
                           zFract="0.74388941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.28284"
                           xFract="0.98551825"
                           y3="3.03343"
                           yFract="0.68570709"
                           z3="14.71426"
                           zFract="0.87379057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89898"
                           xFract="0.39707592"
                           y3="1.95609"
                           yFract="0.44217403"
                           z3="8.57597"
                           zFract="0.50927479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83932"
                           xFract="0.52965731"
                           y3="3.23245"
                           yFract="0.73069499"
                           z3="10.39569"
                           zFract="0.61733692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.521">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26109"
                           xFract="0.92274535"
                           y3="4.24776"
                           yFract="0.96020597"
                           z3="4.24335"
                           zFract="0.25198679"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05855"
                           xFract="0.26987551"
                           y3="0.55429"
                           yFract="0.1252974"
                           z3="6.23668"
                           zFract="0.37035856"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48658"
                           xFract="0.50724045"
                           y3="1.91303"
                           yFract="0.43244046"
                           z3="0.16167"
                           zFract="0.0096006"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0494"
                           xFract="0.13544625"
                           y3="1.11281"
                           yFract="0.25155053"
                           z3="2.07566"
                           zFract="0.12326085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.72484"
                           xFract="0.79839284"
                           y3="4.07635"
                           yFract="0.92145865"
                           z3="12.63073"
                           zFract="0.75006237"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9650"
                           xFract="0.47743413"
                           y3="0.82067"
                           yFract="0.18551276"
                           z3="14.67372"
                           zFract="0.87138314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19084"
                           xFract="0.90811014"
                           y3="4.23995"
                           yFract="0.95844051"
                           z3="8.32373"
                           zFract="0.49429579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.30966"
                           xFract="0.0428404"
                           y3="0.91538"
                           yFract="0.20692144"
                           z3="10.4756"
                           zFract="0.62208229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48659"
                           xFract="0.92632751"
                           y3="2.15683"
                           yFract="0.48755185"
                           z3="4.40362"
                           zFract="0.26150426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.24113"
                           xFract="0.26762328"
                           y3="2.78547"
                           yFract="0.629655"
                           z3="6.36889"
                           zFract="0.37820971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.00565"
                           xFract="0.45026309"
                           y3="3.99353"
                           yFract="0.90273682"
                           z3="16.80272"
                           zFract="0.99781153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21248"
                           xFract="0.13274095"
                           y3="3.27451"
                           yFract="0.7402022"
                           z3="2.17666"
                           zFract="0.12925862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93942"
                           xFract="0.78023644"
                           y3="1.8120"
                           yFract="0.40960296"
                           z3="12.61626"
                           zFract="0.74920309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7430"
                           xFract="0.46992911"
                           y3="2.87083"
                           yFract="0.64895083"
                           z3="14.70808"
                           zFract="0.87342358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.5142"
                           xFract="0.9087704"
                           y3="1.95367"
                           yFract="0.44162757"
                           z3="8.35514"
                           zFract="0.49616104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64263"
                           xFract="0.0151338"
                           y3="2.97901"
                           yFract="0.67340437"
                           z3="10.4296"
                           zFract="0.61935062"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18688"
                           xFract="0.45552792"
                           y3="4.35401"
                           yFract="0.98422323"
                           z3="4.2410"
                           zFract="0.25184724"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61219"
                           xFract="0.77663651"
                           y3="0.61488"
                           yFract="0.13899432"
                           z3="6.34705"
                           zFract="0.37691277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.89221"
                           xFract="0.96117235"
                           y3="1.76257"
                           yFract="0.39842953"
                           z3="0.0809"
                           zFract="0.00480416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51587"
                           xFract="0.62440551"
                           y3="1.16688"
                           yFract="0.26377359"
                           z3="2.14923"
                           zFract="0.12762972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70667"
                           xFract="0.29955546"
                           y3="3.87433"
                           yFract="0.87579153"
                           z3="12.59025"
                           zFract="0.74765851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48341"
                           xFract="0.96079215"
                           y3="0.73522"
                           yFract="0.16619735"
                           z3="14.73195"
                           zFract="0.87484107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.43355"
                           xFract="0.39376603"
                           y3="4.23481"
                           yFract="0.95727803"
                           z3="8.42221"
                           zFract="0.50014392"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27112"
                           xFract="0.5474661"
                           y3="0.91007"
                           yFract="0.20572168"
                           z3="10.59472"
                           zFract="0.6291561"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03918"
                           xFract="0.44044964"
                           y3="2.09701"
                           yFract="0.47402901"
                           z3="4.24664"
                           zFract="0.25218217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24936"
                           xFract="0.74481592"
                           y3="2.69383"
                           yFract="0.60894034"
                           z3="6.31805"
                           zFract="0.37519063"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.65363"
                           xFract="0.97919096"
                           y3="4.06727"
                           yFract="0.91940632"
                           z3="16.79194"
                           zFract="0.99717137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.22322"
                           xFract="0.62668178"
                           y3="3.42595"
                           yFract="0.77443572"
                           z3="2.0399"
                           zFract="0.12113728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35435"
                           xFract="0.26644096"
                           y3="1.74361"
                           yFract="0.39414284"
                           z3="12.52509"
                           zFract="0.74378905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27888"
                           xFract="0.98548898"
                           y3="3.04003"
                           yFract="0.68719902"
                           z3="14.70813"
                           zFract="0.87342655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.89315"
                           xFract="0.39703434"
                           y3="1.96582"
                           yFract="0.4443735"
                           z3="8.56724"
                           zFract="0.50875637"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82608"
                           xFract="0.52746776"
                           y3="3.23601"
                           yFract="0.73149973"
                           z3="10.39675"
                           zFract="0.61739986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.522">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26074"
                           xFract="0.92403313"
                           y3="4.25976"
                           yFract="0.96291857"
                           z3="4.23036"
                           zFract="0.2512154"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06427"
                           xFract="0.2726138"
                           y3="0.56861"
                           yFract="0.12853443"
                           z3="6.23582"
                           zFract="0.37030749"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49513"
                           xFract="0.50937312"
                           y3="1.91709"
                           yFract="0.43335822"
                           z3="0.15943"
                           zFract="0.00946758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05393"
                           xFract="0.13618274"
                           y3="1.11148"
                           yFract="0.25124989"
                           z3="2.07795"
                           zFract="0.12339684"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.7187"
                           xFract="0.79696706"
                           y3="4.07437"
                           yFract="0.92101107"
                           z3="12.63715"
                           zFract="0.75044362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96213"
                           xFract="0.47731535"
                           y3="0.82459"
                           yFract="0.18639887"
                           z3="14.66498"
                           zFract="0.87086413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.18355"
                           xFract="0.90826763"
                           y3="4.25397"
                           yFract="0.96160972"
                           z3="8.33168"
                           zFract="0.49476789"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.30439"
                           xFract="0.04336799"
                           y3="0.91092"
                           yFract="0.20591325"
                           z3="10.48796"
                           zFract="0.62281627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48622"
                           xFract="0.92562101"
                           y3="2.15122"
                           yFract="0.48628371"
                           z3="4.39703"
                           zFract="0.26111292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.24913"
                           xFract="0.26544683"
                           y3="2.78007"
                           yFract="0.62843433"
                           z3="6.36611"
                           zFract="0.37804462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00233"
                           xFract="0.45098438"
                           y3="3.98609"
                           yFract="0.90105501"
                           z3="16.80697"
                           zFract="0.99806391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2194"
                           xFract="0.12971461"
                           y3="3.25972"
                           yFract="0.73685892"
                           z3="2.18915"
                           zFract="0.13000033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93882"
                           xFract="0.77973244"
                           y3="1.80858"
                           yFract="0.40882987"
                           z3="12.6205"
                           zFract="0.74945487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74837"
                           xFract="0.47167547"
                           y3="2.87698"
                           yFract="0.65034104"
                           z3="14.70157"
                           zFract="0.87303699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51187"
                           xFract="0.90845555"
                           y3="1.95492"
                           yFract="0.44191013"
                           z3="8.34948"
                           zFract="0.49582493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.63618"
                           xFract="0.0173312"
                           y3="2.98728"
                           yFract="0.67527381"
                           z3="10.43694"
                           zFract="0.6197865"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18801"
                           xFract="0.45550563"
                           y3="4.35577"
                           yFract="0.98462108"
                           z3="4.23648"
                           zFract="0.25157883"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61134"
                           xFract="0.77608695"
                           y3="0.61149"
                           yFract="0.13822801"
                           z3="6.36215"
                           zFract="0.37780946"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.89765"
                           xFract="0.96147665"
                           y3="1.75584"
                           yFract="0.39690821"
                           z3="0.06772"
                           zFract="0.00402148"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52268"
                           xFract="0.62399017"
                           y3="1.15141"
                           yFract="0.2602766"
                           z3="2.14575"
                           zFract="0.12742307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70528"
                           xFract="0.29948171"
                           y3="3.87127"
                           yFract="0.87509981"
                           z3="12.60177"
                           zFract="0.74834261"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48687"
                           xFract="0.96205836"
                           y3="0.74043"
                           yFract="0.16737507"
                           z3="14.72922"
                           zFract="0.87467895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.43783"
                           xFract="0.39330905"
                           y3="4.23818"
                           yFract="0.95803982"
                           z3="8.41854"
                           zFract="0.49992598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.2742"
                           xFract="0.5467704"
                           y3="0.89858"
                           yFract="0.20312437"
                           z3="10.59233"
                           zFract="0.62901417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04116"
                           xFract="0.44010259"
                           y3="2.09051"
                           yFract="0.47255968"
                           z3="4.24448"
                           zFract="0.2520539"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24955"
                           xFract="0.74533008"
                           y3="2.69805"
                           yFract="0.60989427"
                           z3="6.32433"
                           zFract="0.37556356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.65948"
                           xFract="0.9810245"
                           y3="4.07336"
                           yFract="0.92078297"
                           z3="16.79649"
                           zFract="0.99744157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21247"
                           xFract="0.62366632"
                           y3="3.41789"
                           yFract="0.77261376"
                           z3="2.03876"
                           zFract="0.12106958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35584"
                           xFract="0.26616187"
                           y3="1.73856"
                           yFract="0.39300129"
                           z3="12.52421"
                           zFract="0.7437368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27513"
                           xFract="0.98547597"
                           y3="3.04641"
                           yFract="0.68864122"
                           z3="14.70193"
                           zFract="0.87305837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.88785"
                           xFract="0.39705583"
                           y3="1.97519"
                           yFract="0.44649158"
                           z3="8.55632"
                           zFract="0.5081079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81341"
                           xFract="0.52541578"
                           y3="3.2398"
                           yFract="0.73235645"
                           z3="10.39958"
                           zFract="0.61756792"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s24;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.523">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26078"
                           xFract="0.92548994"
                           y3="4.27258"
                           yFract="0.96581653"
                           z3="4.2169"
                           zFract="0.25041609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06955"
                           xFract="0.27525579"
                           y3="0.58284"
                           yFract="0.13175113"
                           z3="6.23554"
                           zFract="0.37029086"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5027"
                           xFract="0.51127099"
                           y3="1.92077"
                           yFract="0.43419008"
                           z3="0.15568"
                           zFract="0.00924489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05835"
                           xFract="0.13687396"
                           y3="1.10994"
                           yFract="0.25090177"
                           z3="2.08075"
                           zFract="0.12356311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.71282"
                           xFract="0.79545541"
                           y3="4.07118"
                           yFract="0.92028997"
                           z3="12.64308"
                           zFract="0.75079576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95932"
                           xFract="0.47715066"
                           y3="0.8280"
                           yFract="0.1871697"
                           z3="14.6566"
                           zFract="0.87036649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17623"
                           xFract="0.90830848"
                           y3="4.26701"
                           yFract="0.96455741"
                           z3="8.34006"
                           zFract="0.49526553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.29914"
                           xFract="0.04381932"
                           y3="0.90582"
                           yFract="0.2047604"
                           z3="10.5000"
                           zFract="0.62353125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48717"
                           xFract="0.92510284"
                           y3="2.14499"
                           yFract="0.48487542"
                           z3="4.38909"
                           zFract="0.26064141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.25708"
                           xFract="0.26329711"
                           y3="2.77482"
                           yFract="0.62724756"
                           z3="6.36325"
                           zFract="0.37787479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01068"
                           xFract="0.45180072"
                           y3="3.97885"
                           yFract="0.89941841"
                           z3="16.81121"
                           zFract="0.9983157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.22719"
                           xFract="0.12654396"
                           y3="3.24516"
                           yFract="0.73356763"
                           z3="2.20166"
                           zFract="0.13074322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93838"
                           xFract="0.77927784"
                           y3="1.80532"
                           yFract="0.40809295"
                           z3="12.62535"
                           zFract="0.74974289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75339"
                           xFract="0.47345956"
                           y3="2.88407"
                           yFract="0.65194373"
                           z3="14.69508"
                           zFract="0.87265159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50891"
                           xFract="0.90803206"
                           y3="1.9563"
                           yFract="0.44222208"
                           z3="8.34382"
                           zFract="0.49548881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.63014"
                           xFract="0.01965065"
                           y3="2.99734"
                           yFract="0.67754787"
                           z3="10.44508"
                           zFract="0.62026989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18955"
                           xFract="0.45531266"
                           y3="4.35673"
                           yFract="0.98483808"
                           z3="4.23193"
                           zFract="0.25130863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61029"
                           xFract="0.77539991"
                           y3="0.60723"
                           yFract="0.13726504"
                           z3="6.37685"
                           zFract="0.37868241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.90353"
                           xFract="0.96190778"
                           y3="1.74947"
                           yFract="0.39546828"
                           z3="0.05396"
                           zFract="0.00320436"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53017"
                           xFract="0.62367743"
                           y3="1.13567"
                           yFract="0.25671858"
                           z3="2.14269"
                           zFract="0.12724135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70467"
                           xFract="0.29933552"
                           y3="3.86892"
                           yFract="0.8745686"
                           z3="12.61348"
                           zFract="0.749038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49033"
                           xFract="0.96340708"
                           y3="0.74637"
                           yFract="0.16871781"
                           z3="14.72659"
                           zFract="0.87452277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.44183"
                           xFract="0.39286846"
                           y3="4.24121"
                           yFract="0.95872475"
                           z3="8.41451"
                           zFract="0.49968666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27605"
                           xFract="0.54584068"
                           y3="0.88715"
                           yFract="0.20054062"
                           z3="10.58918"
                           zFract="0.62882711"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04228"
                           xFract="0.43955554"
                           y3="2.08373"
                           yFract="0.47102707"
                           z3="4.24164"
                           zFract="0.25188525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24956"
                           xFract="0.74593672"
                           y3="2.7034"
                           yFract="0.61110364"
                           z3="6.33158"
                           zFract="0.3759941"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.6654"
                           xFract="0.98290679"
                           y3="4.07976"
                           yFract="0.92222969"
                           z3="16.80187"
                           zFract="0.99776105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.20223"
                           xFract="0.62073602"
                           y3="3.4097"
                           yFract="0.77076241"
                           z3="2.03835"
                           zFract="0.12104523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35878"
                           xFract="0.26617795"
                           y3="1.73361"
                           yFract="0.39188234"
                           z3="12.52421"
                           zFract="0.7437368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27162"
                           xFract="0.98548394"
                           y3="3.05256"
                           yFract="0.69003142"
                           z3="14.69572"
                           zFract="0.87268959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8831"
                           xFract="0.39714996"
                           y3="1.98425"
                           yFract="0.44853959"
                           z3="8.54332"
                           zFract="0.50733591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80147"
                           xFract="0.52351576"
                           y3="3.24367"
                           yFract="0.73323127"
                           z3="10.40414"
                           zFract="0.61783871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.524">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2612"
                           xFract="0.927098"
                           y3="4.28608"
                           yFract="0.9688682"
                           z3="4.20309"
                           zFract="0.249596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07432"
                           xFract="0.2777742"
                           y3="0.59686"
                           yFract="0.13492035"
                           z3="6.23585"
                           zFract="0.37030927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50932"
                           xFract="0.51293542"
                           y3="1.92403"
                           yFract="0.43492701"
                           z3="0.15043"
                           zFract="0.00893312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06267"
                           xFract="0.13751961"
                           y3="1.10817"
                           yFract="0.25050167"
                           z3="2.0840"
                           zFract="0.12375611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.70725"
                           xFract="0.79386656"
                           y3="4.06677"
                           yFract="0.91929309"
                           z3="12.64847"
                           zFract="0.75111584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9566"
                           xFract="0.4769437"
                           y3="0.83088"
                           yFract="0.18782072"
                           z3="14.64869"
                           zFract="0.86989677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16894"
                           xFract="0.90823087"
                           y3="4.27895"
                           yFract="0.96725645"
                           z3="8.3489"
                           zFract="0.49579048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.29398"
                           xFract="0.04418296"
                           y3="0.9001"
                           yFract="0.2034674"
                           z3="10.5116"
                           zFract="0.62422011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48936"
                           xFract="0.92476413"
                           y3="2.1382"
                           yFract="0.48334054"
                           z3="4.37994"
                           zFract="0.26009805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.26499"
                           xFract="0.2611801"
                           y3="2.76979"
                           yFract="0.62611053"
                           z3="6.36025"
                           zFract="0.37769663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01932"
                           xFract="0.45270208"
                           y3="3.97186"
                           yFract="0.89783833"
                           z3="16.81536"
                           zFract="0.99856214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23585"
                           xFract="0.12323351"
                           y3="3.23087"
                           yFract="0.73033738"
                           z3="2.21408"
                           zFract="0.13148077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93811"
                           xFract="0.77887574"
                           y3="1.80223"
                           yFract="0.40739445"
                           z3="12.63068"
                           zFract="0.7500594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7580"
                           xFract="0.47527302"
                           y3="2.89213"
                           yFract="0.65376569"
                           z3="14.68865"
                           zFract="0.87226975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50525"
                           xFract="0.90750092"
                           y3="1.95794"
                           yFract="0.4425928"
                           z3="8.33837"
                           zFract="0.49516517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62464"
                           xFract="0.02204636"
                           y3="3.00901"
                           yFract="0.68018587"
                           z3="10.45392"
                           zFract="0.62079484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19151"
                           xFract="0.454938"
                           y3="4.35681"
                           yFract="0.98485617"
                           z3="4.22745"
                           zFract="0.25104259"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60901"
                           xFract="0.77456613"
                           y3="0.60207"
                           yFract="0.13609862"
                           z3="6.39093"
                           zFract="0.37951853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.90984"
                           xFract="0.96247169"
                           y3="1.74353"
                           yFract="0.39412554"
                           z3="0.0397"
                           zFract="0.00235754"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53828"
                           xFract="0.62345781"
                           y3="1.11968"
                           yFract="0.25310405"
                           z3="2.13995"
                           zFract="0.12707864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70487"
                           xFract="0.29910988"
                           y3="3.86727"
                           yFract="0.87419561"
                           z3="12.62529"
                           zFract="0.74973932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49379"
                           xFract="0.96483717"
                           y3="0.75303"
                           yFract="0.1702233"
                           z3="14.72405"
                           zFract="0.87437194"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.44558"
                           xFract="0.39243612"
                           y3="4.24388"
                           yFract="0.9593283"
                           z3="8.4101"
                           zFract="0.49942478"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27668"
                           xFract="0.54470944"
                           y3="0.87605"
                           yFract="0.19803147"
                           z3="10.58532"
                           zFract="0.62859789"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04258"
                           xFract="0.438831"
                           y3="2.0768"
                           yFract="0.46946054"
                           z3="4.23814"
                           zFract="0.2516774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24944"
                           xFract="0.74665468"
                           y3="2.70996"
                           yFract="0.61258652"
                           z3="6.33966"
                           zFract="0.37647392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.67145"
                           xFract="0.98484279"
                           y3="4.08641"
                           yFract="0.92373292"
                           z3="16.80806"
                           zFract="0.99812864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.19259"
                           xFract="0.61790395"
                           y3="3.40134"
                           yFract="0.76887263"
                           z3="2.03871"
                           zFract="0.12106661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36321"
                           xFract="0.26650267"
                           y3="1.72881"
                           yFract="0.39079731"
                           z3="12.5252"
                           zFract="0.74379559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26836"
                           xFract="0.98551259"
                           y3="3.05846"
                           yFract="0.69136512"
                           z3="14.6896"
                           zFract="0.87232616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.87893"
                           xFract="0.39732824"
                           y3="1.99305"
                           yFract="0.45052883"
                           z3="8.52839"
                           zFract="0.50644931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7904"
                           xFract="0.52177136"
                           y3="3.24741"
                           yFract="0.73407669"
                           z3="10.41035"
                           zFract="0.61820748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s7s8s10s15s23s26;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.525">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26198"
                           xFract="0.92883531"
                           y3="4.3001"
                           yFract="0.97203742"
                           z3="4.18906"
                           zFract="0.24876284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07853"
                           xFract="0.28014794"
                           y3="0.61057"
                           yFract="0.13801949"
                           z3="6.23672"
                           zFract="0.37036094"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51501"
                           xFract="0.51436579"
                           y3="1.92683"
                           yFract="0.43555995"
                           z3="0.14368"
                           zFract="0.00853228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06687"
                           xFract="0.13811351"
                           y3="1.10615"
                           yFract="0.25004505"
                           z3="2.08756"
                           zFract="0.12396751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.70204"
                           xFract="0.79220916"
                           y3="4.06113"
                           yFract="0.91801817"
                           z3="12.65327"
                           zFract="0.75140089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95399"
                           xFract="0.47669949"
                           y3="0.83324"
                           yFract="0.1883542"
                           z3="14.6414"
                           zFract="0.86946386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16178"
                           xFract="0.90804422"
                           y3="4.2897"
                           yFract="0.96968648"
                           z3="8.35827"
                           zFract="0.49634691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.28894"
                           xFract="0.04446095"
                           y3="0.89383"
                           yFract="0.20205007"
                           z3="10.52266"
                           zFract="0.62487689"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49273"
                           xFract="0.92459538"
                           y3="2.13087"
                           yFract="0.4816836"
                           z3="4.36975"
                           zFract="0.25949292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.27284"
                           xFract="0.25910761"
                           y3="2.76505"
                           yFract="0.62503905"
                           z3="6.35705"
                           zFract="0.37750661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02821"
                           xFract="0.45368516"
                           y3="3.96516"
                           yFract="0.89632379"
                           z3="16.81937"
                           zFract="0.99880027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24541"
                           xFract="0.11978304"
                           y3="3.2169"
                           yFract="0.72717946"
                           z3="2.22626"
                           zFract="0.13220407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93803"
                           xFract="0.77853004"
                           y3="1.79931"
                           yFract="0.40673439"
                           z3="12.63635"
                           zFract="0.75039611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76216"
                           xFract="0.47710462"
                           y3="2.90113"
                           yFract="0.65580014"
                           z3="14.68234"
                           zFract="0.87189503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50086"
                           xFract="0.90687209"
                           y3="1.95998"
                           yFract="0.44305394"
                           z3="8.33335"
                           zFract="0.49486706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61979"
                           xFract="0.02447532"
                           y3="3.0221"
                           yFract="0.68314487"
                           z3="10.4634"
                           zFract="0.6213578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19386"
                           xFract="0.45438075"
                           y3="4.35595"
                           yFract="0.98466176"
                           z3="4.22314"
                           zFract="0.25078665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60746"
                           xFract="0.77357663"
                           y3="0.5960"
                           yFract="0.1347265"
                           z3="6.40415"
                           zFract="0.38030359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.91656"
                           xFract="0.96317237"
                           y3="1.73809"
                           yFract="0.39289583"
                           z3="0.02505"
                           zFract="0.00148757"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54696"
                           xFract="0.62333057"
                           y3="1.10352"
                           yFract="0.24945108"
                           z3="2.13743"
                           zFract="0.12692899"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70591"
                           xFract="0.29879439"
                           y3="3.86628"
                           yFract="0.87397182"
                           z3="12.63713"
                           zFract="0.75044243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49723"
                           xFract="0.96634586"
                           y3="0.76042"
                           yFract="0.17189381"
                           z3="14.72159"
                           zFract="0.87422585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.44914"
                           xFract="0.39199802"
                           y3="4.24617"
                           yFract="0.95984595"
                           z3="8.40532"
                           zFract="0.49914093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27609"
                           xFract="0.54340717"
                           y3="0.86555"
                           yFract="0.19565794"
                           z3="10.58083"
                           zFract="0.62833126"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04211"
                           xFract="0.43795234"
                           y3="2.06984"
                           yFract="0.46788723"
                           z3="4.2340"
                           zFract="0.25143155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24921"
                           xFract="0.74749351"
                           y3="2.71778"
                           yFract="0.61435423"
                           z3="6.34842"
                           zFract="0.37699412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.6777"
                           xFract="0.98684054"
                           y3="4.09326"
                           yFract="0.92528136"
                           z3="16.81502"
                           zFract="0.99854195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.18365"
                           xFract="0.61518406"
                           y3="3.39276"
                           yFract="0.76693312"
                           z3="2.03989"
                           zFract="0.12113668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36914"
                           xFract="0.26714138"
                           y3="1.72419"
                           yFract="0.38975296"
                           z3="12.52723"
                           zFract="0.74391614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26536"
                           xFract="0.98556276"
                           y3="3.0641"
                           yFract="0.69264004"
                           z3="14.68369"
                           zFract="0.8719752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.87534"
                           xFract="0.39759407"
                           y3="2.00162"
                           yFract="0.45246608"
                           z3="8.51171"
                           zFract="0.50545878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78038"
                           xFract="0.52019408"
                           y3="3.25081"
                           yFract="0.73484526"
                           z3="10.41809"
                           zFract="0.61866712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s26;s5s7s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.526">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26311"
                           xFract="0.9306807"
                           y3="4.31447"
                           yFract="0.97528576"
                           z3="4.17496"
                           zFract="0.24792553"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08215"
                           xFract="0.28235758"
                           y3="0.62385"
                           yFract="0.14102143"
                           z3="6.23812"
                           zFract="0.37044407"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51984"
                           xFract="0.51557129"
                           y3="1.92913"
                           yFract="0.43607987"
                           z3="0.13547"
                           zFract="0.00804474"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07097"
                           xFract="0.13865845"
                           y3="1.10387"
                           yFract="0.24952965"
                           z3="2.09132"
                           zFract="0.1241908"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.69727"
                           xFract="0.79050227"
                           y3="4.05429"
                           yFract="0.91647198"
                           z3="12.65743"
                           zFract="0.75164792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95151"
                           xFract="0.47642196"
                           y3="0.83508"
                           yFract="0.18877013"
                           z3="14.63485"
                           zFract="0.86907489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.15481"
                           xFract="0.90775009"
                           y3="4.29917"
                           yFract="0.97182717"
                           z3="8.36821"
                           zFract="0.49693719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.28409"
                           xFract="0.04464749"
                           y3="0.88708"
                           yFract="0.20052423"
                           z3="10.53308"
                           zFract="0.62549567"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49715"
                           xFract="0.92457454"
                           y3="2.12303"
                           yFract="0.47991137"
                           z3="4.35872"
                           zFract="0.25883792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28063"
                           xFract="0.25708755"
                           y3="2.76067"
                           yFract="0.62404895"
                           z3="6.35361"
                           zFract="0.37730232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03728"
                           xFract="0.45474304"
                           y3="3.95881"
                           yFract="0.89488838"
                           z3="16.82318"
                           zFract="0.99902652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25587"
                           xFract="0.11620272"
                           y3="3.20334"
                           yFract="0.72411422"
                           z3="2.23807"
                           zFract="0.13290539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93817"
                           xFract="0.77824324"
                           y3="1.79653"
                           yFract="0.40610597"
                           z3="12.64223"
                           zFract="0.75074529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76582"
                           xFract="0.47894572"
                           y3="2.91108"
                           yFract="0.65804934"
                           z3="14.67621"
                           zFract="0.87153101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4957"
                           xFract="0.90615241"
                           y3="1.96255"
                           yFract="0.44363489"
                           z3="8.32899"
                           zFract="0.49460815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61572"
                           xFract="0.02689173"
                           y3="3.03643"
                           yFract="0.68638416"
                           z3="10.47345"
                           zFract="0.62195461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19659"
                           xFract="0.45363496"
                           y3="4.35408"
                           yFract="0.98423905"
                           z3="4.21909"
                           zFract="0.25054614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60562"
                           xFract="0.7724275"
                           y3="0.58902"
                           yFract="0.13314867"
                           z3="6.4163"
                           zFract="0.3810251"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.92365"
                           xFract="0.9640133"
                           y3="1.73325"
                           yFract="0.39180175"
                           z3="0.01013"
                           zFract="0.00060156"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55612"
                           xFract="0.62328485"
                           y3="1.08725"
                           yFract="0.24577325"
                           z3="2.13501"
                           zFract="0.12678528"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70779"
                           xFract="0.29838905"
                           y3="3.86595"
                           yFract="0.87389723"
                           z3="12.6489"
                           zFract="0.75114138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50066"
                           xFract="0.96793396"
                           y3="0.76853"
                           yFract="0.17372708"
                           z3="14.71919"
                           zFract="0.87408333"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.45255"
                           xFract="0.39154521"
                           y3="4.24807"
                           yFract="0.96027545"
                           z3="8.40015"
                           zFract="0.49883391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27428"
                           xFract="0.54196554"
                           y3="0.85593"
                           yFract="0.19348334"
                           z3="10.57577"
                           zFract="0.62803077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04093"
                           xFract="0.43694711"
                           y3="2.06299"
                           yFract="0.46633879"
                           z3="4.22928"
                           zFract="0.25115126"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24892"
                           xFract="0.74846753"
                           y3="2.7269"
                           yFract="0.61641581"
                           z3="6.35766"
                           zFract="0.37754283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.68418"
                           xFract="0.98889914"
                           y3="4.10025"
                           yFract="0.92686145"
                           z3="16.82272"
                           zFract="0.99899921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1755"
                           xFract="0.61258831"
                           y3="3.38391"
                           yFract="0.76493258"
                           z3="2.0419"
                           zFract="0.12125604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37658"
                           xFract="0.26809829"
                           y3="1.71977"
                           yFract="0.38875382"
                           z3="12.53038"
                           zFract="0.74410319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26262"
                           xFract="0.98563557"
                           y3="3.06949"
                           yFract="0.69385845"
                           z3="14.67809"
                           zFract="0.87164265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.87232"
                           xFract="0.3979534"
                           y3="2.01003"
                           yFract="0.45436715"
                           z3="8.49346"
                           zFract="0.50437502"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77157"
                           xFract="0.51878925"
                           y3="3.25364"
                           yFract="0.73548498"
                           z3="10.42724"
                           zFract="0.61921048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;s3;s3s4s9s19;s5s14s16;s6;s7s10s16;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s11;s1s3s4s12s20s25;s5s8s13s14s21;s6s13s14s22s27;s2s7s8s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.527">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.26456"
                           xFract="0.93260681"
                           y3="4.3290"
                           yFract="0.97857026"
                           z3="4.16093"
                           zFract="0.24709237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08512"
                           xFract="0.28438008"
                           y3="0.6366"
                           yFract="0.14390357"
                           z3="6.24003"
                           zFract="0.3705575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52384"
                           xFract="0.51655327"
                           y3="1.93089"
                           yFract="0.43647771"
                           z3="0.12586"
                           zFract="0.00747406"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07496"
                           xFract="0.13915473"
                           y3="1.10135"
                           yFract="0.24896001"
                           z3="2.09514"
                           zFract="0.12441764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.69299"
                           xFract="0.7887602"
                           y3="4.04629"
                           yFract="0.91466359"
                           z3="12.6609"
                           zFract="0.75185399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94917"
                           xFract="0.47611758"
                           y3="0.83644"
                           yFract="0.18907756"
                           z3="14.6292"
                           zFract="0.86873937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.14811"
                           xFract="0.90735283"
                           y3="4.30726"
                           yFract="0.97365591"
                           z3="8.37877"
                           zFract="0.49756428"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.27949"
                           xFract="0.04474101"
                           y3="0.87994"
                           yFract="0.19891024"
                           z3="10.54278"
                           zFract="0.6260717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50251"
                           xFract="0.92468347"
                           y3="2.11471"
                           yFract="0.47803063"
                           z3="4.34707"
                           zFract="0.2581461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28837"
                           xFract="0.25512475"
                           y3="2.75671"
                           yFract="0.62315379"
                           z3="6.34984"
                           zFract="0.37707845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04647"
                           xFract="0.45586735"
                           y3="3.95284"
                           yFract="0.89353886"
                           z3="16.82672"
                           zFract="0.99923674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26719"
                           xFract="0.11250603"
                           y3="3.19024"
                           yFract="0.72115297"
                           z3="2.24936"
                           zFract="0.13357583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93859"
                           xFract="0.77802708"
                           y3="1.79389"
                           yFract="0.4055092"
                           z3="12.64815"
                           zFract="0.75109684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76892"
                           xFract="0.48078005"
                           y3="2.92194"
                           yFract="0.66050424"
                           z3="14.67035"
                           zFract="0.87118302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48974"
                           xFract="0.90534621"
                           y3="1.96574"
                           yFract="0.44435598"
                           z3="8.32548"
                           zFract="0.49439971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61255"
                           xFract="0.02924611"
                           y3="3.05177"
                           yFract="0.68985177"
                           z3="10.48398"
                           zFract="0.62257992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19969"
                           xFract="0.45269353"
                           y3="4.35112"
                           yFract="0.98356994"
                           z3="4.21541"
                           zFract="0.25032761"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60346"
                           xFract="0.77111515"
                           y3="0.58115"
                           yFract="0.13136966"
                           z3="6.42717"
                           zFract="0.38167061"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.93107"
                           xFract="0.96499682"
                           y3="1.7291"
                           yFract="0.39086365"
                           z3="16.83463"
                           zFract="0.99970647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56568"
                           xFract="0.62331179"
                           y3="1.07093"
                           yFract="0.24208412"
                           z3="2.13259"
                           zFract="0.12664157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71049"
                           xFract="0.29789326"
                           y3="3.86624"
                           yFract="0.87396278"
                           z3="12.66051"
                           zFract="0.75183083"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50409"
                           xFract="0.96960119"
                           y3="0.77734"
                           yFract="0.17571858"
                           z3="14.71681"
                           zFract="0.873942"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.45585"
                           xFract="0.39106759"
                           y3="4.24956"
                           yFract="0.96061226"
                           z3="8.3946"
                           zFract="0.49850433"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.27128"
                           xFract="0.54042092"
                           y3="0.84746"
                           yFract="0.1915687"
                           z3="10.57021"
                           zFract="0.6277006"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03913"
                           xFract="0.43584651"
                           y3="2.05637"
                           yFract="0.46484234"
                           z3="4.22401"
                           zFract="0.25083831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24861"
                           xFract="0.74958569"
                           y3="2.73733"
                           yFract="0.61877351"
                           z3="6.3672"
                           zFract="0.37810935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.69094"
                           xFract="0.99101821"
                           y3="4.10729"
                           yFract="0.92845285"
                           z3="16.83111"
                           zFract="0.99949744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16823"
                           xFract="0.61012866"
                           y3="3.37474"
                           yFract="0.7628597"
                           z3="2.04478"
                           zFract="0.12142707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.38551"
                           xFract="0.26937516"
                           y3="1.7156"
                           yFract="0.38781119"
                           z3="12.53468"
                           zFract="0.74435855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26013"
                           xFract="0.9857268"
                           y3="3.07461"
                           yFract="0.69501582"
                           z3="14.67293"
                           zFract="0.87133623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86988"
                           xFract="0.39841384"
                           y3="2.01833"
                           yFract="0.45624337"
                           z3="8.47388"
                           zFract="0.50321229"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76412"
                           xFract="0.51755685"
                           y3="3.25564"
                           yFract="0.73593707"
                           z3="10.43764"
                           zFract="0.61982807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10s16;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s11s19;s1s3s4s12s25;s5s8s13s14s21;s6s13s14s19s22s27;s2s7s8s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.528">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2663"
                           xFract="0.93458178"
                           y3="4.34346"
                           yFract="0.98183894"
                           z3="4.14715"
                           zFract="0.24627406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08741"
                           xFract="0.28619937"
                           y3="0.64873"
                           yFract="0.14664555"
                           z3="6.2424"
                           zFract="0.37069824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52708"
                           xFract="0.51732092"
                           y3="1.93207"
                           yFract="0.43674445"
                           z3="0.11491"
                           zFract="0.00682381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07886"
                           xFract="0.13960626"
                           y3="1.09859"
                           yFract="0.24833611"
                           z3="2.09885"
                           zFract="0.12463796"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68927"
                           xFract="0.78700569"
                           y3="4.03721"
                           yFract="0.91261105"
                           z3="12.66366"
                           zFract="0.75201788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94699"
                           xFract="0.47579141"
                           y3="0.83733"
                           yFract="0.18927874"
                           z3="14.62458"
                           zFract="0.86846502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.14174"
                           xFract="0.90685969"
                           y3="4.31393"
                           yFract="0.97516366"
                           z3="8.38998"
                           zFract="0.49822998"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.27522"
                           xFract="0.04473828"
                           y3="0.87252"
                           yFract="0.19723295"
                           z3="10.55171"
                           zFract="0.626602"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50868"
                           xFract="0.92490011"
                           y3="2.10594"
                           yFract="0.47604818"
                           z3="4.33504"
                           zFract="0.25743171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.29604"
                           xFract="0.25323104"
                           y3="2.75324"
                           yFract="0.6223694"
                           z3="6.3457"
                           zFract="0.3768326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05572"
                           xFract="0.45705541"
                           y3="3.94733"
                           yFract="0.89229333"
                           z3="16.82995"
                           zFract="0.99942855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27935"
                           xFract="0.10871158"
                           y3="3.17773"
                           yFract="0.71832508"
                           z3="2.25995"
                           zFract="0.13420471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93933"
                           xFract="0.77788373"
                           y3="1.79134"
                           yFract="0.40493277"
                           z3="12.65396"
                           zFract="0.75144186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77144"
                           xFract="0.48259916"
                           y3="2.93367"
                           yFract="0.66315581"
                           z3="14.66483"
                           zFract="0.87085522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4830"
                           xFract="0.90446868"
                           y3="1.96965"
                           yFract="0.44523984"
                           z3="8.3230"
                           zFract="0.49425244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61037"
                           xFract="0.03149711"
                           y3="3.06791"
                           yFract="0.69350021"
                           z3="10.49492"
                           zFract="0.62322958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20316"
                           xFract="0.45155309"
                           y3="4.34704"
                           yFract="0.98264766"
                           z3="4.21219"
                           zFract="0.25013639"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60096"
                           xFract="0.76964128"
                           y3="0.57244"
                           yFract="0.12940077"
                           z3="6.43658"
                           zFract="0.38222941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.93876"
                           xFract="0.96612023"
                           y3="1.72572"
                           yFract="0.3900996"
                           z3="16.81954"
                           zFract="0.99881037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57553"
                           xFract="0.62340116"
                           y3="1.05466"
                           yFract="0.23840629"
                           z3="2.13005"
                           zFract="0.12649074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7140"
                           xFract="0.29730446"
                           y3="3.86711"
                           yFract="0.87415944"
                           z3="12.67181"
                           zFract="0.75250186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50753"
                           xFract="0.97134384"
                           y3="0.7868"
                           yFract="0.17785701"
                           z3="14.7144"
                           zFract="0.87379888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.45906"
                           xFract="0.3905556"
                           y3="4.25059"
                           yFract="0.96084509"
                           z3="8.38872"
                           zFract="0.49815515"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.26711"
                           xFract="0.53881001"
                           y3="0.84043"
                           yFract="0.18997957"
                           z3="10.56425"
                           zFract="0.62734667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0368"
                           xFract="0.4346851"
                           y3="2.05013"
                           yFract="0.46343179"
                           z3="4.21827"
                           zFract="0.25049745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24832"
                           xFract="0.75085583"
                           y3="2.74907"
                           yFract="0.62142733"
                           z3="6.37685"
                           zFract="0.37868241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.69801"
                           xFract="0.99319344"
                           y3="4.11429"
                           yFract="0.9300352"
                           z3="0.00056"
                           zFract="0.00003326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16193"
                           xFract="0.60781482"
                           y3="3.36518"
                           yFract="0.76069866"
                           z3="2.04852"
                           zFract="0.12164917"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.39588"
                           xFract="0.27096218"
                           y3="1.71168"
                           yFract="0.38692508"
                           z3="12.54016"
                           zFract="0.74468397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25787"
                           xFract="0.98583255"
                           y3="3.07946"
                           yFract="0.69611216"
                           z3="14.66835"
                           zFract="0.87106425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86799"
                           xFract="0.39897518"
                           y3="2.02657"
                           yFract="0.45810602"
                           z3="8.45319"
                           zFract="0.50198363"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75818"
                           xFract="0.51650139"
                           y3="3.25659"
                           yFract="0.73615182"
                           z3="10.44913"
                           zFract="0.62051039"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10s16;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s3;s1s3s4s12s25s27;s5s8s13s14s21;s6s13s14s19s22;s2s7s8s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.529">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2683"
                           xFract="0.93657488"
                           y3="4.35763"
                           yFract="0.98504207"
                           z3="4.13381"
                           zFract="0.24548188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08901"
                           xFract="0.28780334"
                           y3="0.66015"
                           yFract="0.14922704"
                           z3="6.24519"
                           zFract="0.37086392"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52963"
                           xFract="0.51788568"
                           y3="1.93265"
                           yFract="0.43687556"
                           z3="0.10271"
                           zFract="0.00609932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.08268"
                           xFract="0.14001953"
                           y3="1.09563"
                           yFract="0.24766701"
                           z3="2.10228"
                           zFract="0.12484165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68619"
                           xFract="0.78526344"
                           y3="4.02713"
                           yFract="0.91033247"
                           z3="12.66566"
                           zFract="0.75213665"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94497"
                           xFract="0.47544909"
                           y3="0.8378"
                           yFract="0.18938499"
                           z3="14.62114"
                           zFract="0.86826074"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.13574"
                           xFract="0.90627057"
                           y3="4.31911"
                           yFract="0.9763346"
                           z3="8.40184"
                           zFract="0.49893427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.27136"
                           xFract="0.04464172"
                           y3="0.86498"
                           yFract="0.19552853"
                           z3="10.55986"
                           zFract="0.62708598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5155"
                           xFract="0.92519427"
                           y3="2.09673"
                           yFract="0.47396626"
                           z3="4.32288"
                           zFract="0.2567096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30368"
                           xFract="0.25140197"
                           y3="2.75029"
                           yFract="0.62170255"
                           z3="6.34112"
                           zFract="0.37656062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06497"
                           xFract="0.45829998"
                           y3="3.94232"
                           yFract="0.89116082"
                           z3="16.83283"
                           zFract="0.99959958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29229"
                           xFract="0.10484243"
                           y3="3.16591"
                           yFract="0.71565317"
                           z3="2.26965"
                           zFract="0.13478073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94047"
                           xFract="0.77782886"
                           y3="1.78888"
                           yFract="0.40437669"
                           z3="12.65951"
                           zFract="0.75177144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77331"
                           xFract="0.48438257"
                           y3="2.94621"
                           yFract="0.66599047"
                           z3="14.65973"
                           zFract="0.87055236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47549"
                           xFract="0.90352744"
                           y3="1.97433"
                           yFract="0.44629775"
                           z3="8.32171"
                           zFract="0.49417583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6093"
                           xFract="0.03359635"
                           y3="3.08463"
                           yFract="0.69727977"
                           z3="10.5062"
                           zFract="0.62389943"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20696"
                           xFract="0.45021806"
                           y3="4.34181"
                           yFract="0.98146542"
                           z3="4.20951"
                           zFract="0.24997724"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59809"
                           xFract="0.76800683"
                           y3="0.56295"
                           yFract="0.12725555"
                           z3="6.44439"
                           zFract="0.3826932"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.94666"
                           xFract="0.96738421"
                           y3="1.72322"
                           yFract="0.38953448"
                           z3="16.80457"
                           zFract="0.99792139"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58558"
                           xFract="0.62354324"
                           y3="1.03851"
                           yFract="0.23475559"
                           z3="2.12727"
                           zFract="0.12632565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71828"
                           xFract="0.29662595"
                           y3="3.86852"
                           yFract="0.87447817"
                           z3="12.68269"
                           zFract="0.75314796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51098"
                           xFract="0.97315626"
                           y3="0.79686"
                           yFract="0.18013107"
                           z3="14.71191"
                           zFract="0.87365102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.46222"
                           xFract="0.39000254"
                           y3="4.25117"
                           yFract="0.9609762"
                           z3="8.38253"
                           zFract="0.49778757"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.26182"
                           xFract="0.5371686"
                           y3="0.83507"
                           yFract="0.18876794"
                           z3="10.55795"
                           zFract="0.62697255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03405"
                           xFract="0.43349798"
                           y3="2.04439"
                           yFract="0.46213426"
                           z3="4.21213"
                           zFract="0.25013283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24811"
                           xFract="0.75228631"
                           y3="2.76209"
                           yFract="0.6243705"
                           z3="6.38639"
                           zFract="0.37924893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.70543"
                           xFract="0.99542363"
                           y3="4.12117"
                           yFract="0.93159042"
                           z3="0.01016"
                           zFract="0.00060334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15666"
                           xFract="0.60565176"
                           y3="3.35517"
                           yFract="0.7584359"
                           z3="2.05311"
                           zFract="0.12192174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.40763"
                           xFract="0.27284988"
                           y3="1.70803"
                           yFract="0.3861"
                           z3="12.54679"
                           zFract="0.74507769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25582"
                           xFract="0.98594549"
                           y3="3.08401"
                           yFract="0.69714069"
                           z3="14.66448"
                           zFract="0.87083444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86661"
                           xFract="0.39963409"
                           y3="2.03479"
                           yFract="0.45996415"
                           z3="8.43164"
                           zFract="0.50070391"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75386"
                           xFract="0.51562177"
                           y3="3.25629"
                           yFract="0.736084"
                           z3="10.46154"
                           zFract="0.62124735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10s16;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s3;s1s3s4s12s25s27;s5s8s13s14s21;s6s13s14s19s22;s2s7s8s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.530">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27051"
                           xFract="0.93855031"
                           y3="4.37128"
                           yFract="0.98812765"
                           z3="4.1211"
                           zFract="0.24472711"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0899"
                           xFract="0.28917903"
                           y3="0.67078"
                           yFract="0.15162995"
                           z3="6.24832"
                           zFract="0.37104979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53155"
                           xFract="0.51825815"
                           y3="1.93262"
                           yFract="0.43686878"
                           z3="0.08934"
                           zFract="0.00530536"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.08643"
                           xFract="0.14040214"
                           y3="1.09252"
                           yFract="0.24696399"
                           z3="2.10526"
                           zFract="0.12501861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68383"
                           xFract="0.78356155"
                           y3="4.01616"
                           yFract="0.9078527"
                           z3="12.66689"
                           zFract="0.75220969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94314"
                           xFract="0.4751044"
                           y3="0.83792"
                           yFract="0.18941211"
                           z3="14.61899"
                           zFract="0.86813306"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.13018"
                           xFract="0.90559918"
                           y3="4.3228"
                           yFract="0.97716872"
                           z3="8.41435"
                           zFract="0.49967716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26799"
                           xFract="0.04444924"
                           y3="0.85744"
                           yFract="0.19382412"
                           z3="10.56723"
                           zFract="0.62752363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52285"
                           xFract="0.92554245"
                           y3="2.08708"
                           yFract="0.47178488"
                           z3="4.31084"
                           zFract="0.25599462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31127"
                           xFract="0.24964712"
                           y3="2.74791"
                           yFract="0.62116455"
                           z3="6.33604"
                           zFract="0.37625895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07416"
                           xFract="0.45959723"
                           y3="3.93788"
                           yFract="0.89015716"
                           z3="16.8353"
                           zFract="0.99974626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.30595"
                           xFract="0.10092049"
                           y3="3.15487"
                           yFract="0.71315757"
                           z3="2.27826"
                           zFract="0.13529203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94206"
                           xFract="0.77786547"
                           y3="1.78645"
                           yFract="0.40382739"
                           z3="12.66465"
                           zFract="0.75207667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77453"
                           xFract="0.48612238"
                           y3="2.95949"
                           yFract="0.66899242"
                           z3="14.65516"
                           zFract="0.87028098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.46725"
                           xFract="0.90253372"
                           y3="1.97981"
                           yFract="0.4475365"
                           z3="8.32174"
                           zFract="0.49417762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60939"
                           xFract="0.0355092"
                           y3="3.10171"
                           yFract="0.7011407"
                           z3="10.51773"
                           zFract="0.62458413"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21109"
                           xFract="0.44868506"
                           y3="4.3354"
                           yFract="0.98001643"
                           z3="4.20746"
                           zFract="0.24985551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59485"
                           xFract="0.76622083"
                           y3="0.55276"
                           yFract="0.1249521"
                           z3="6.45048"
                           zFract="0.38305485"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.95469"
                           xFract="0.96878214"
                           y3="1.72168"
                           yFract="0.38918636"
                           z3="16.78989"
                           zFract="0.99704963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5957"
                           xFract="0.62372615"
                           y3="1.0226"
                           yFract="0.23115914"
                           z3="2.12416"
                           zFract="0.12614097"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72329"
                           xFract="0.29585879"
                           y3="3.87041"
                           yFract="0.87490541"
                           z3="12.69301"
                           zFract="0.7537608"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51445"
                           xFract="0.97503137"
                           y3="0.80744"
                           yFract="0.18252268"
                           z3="14.70925"
                           zFract="0.87349306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.46536"
                           xFract="0.38939914"
                           y3="4.25127"
                           yFract="0.96099881"
                           z3="8.37608"
                           zFract="0.49740454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.25547"
                           xFract="0.53553217"
                           y3="0.83159"
                           yFract="0.18798129"
                           z3="10.55138"
                           zFract="0.6265824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03101"
                           xFract="0.43232191"
                           y3="2.03925"
                           yFract="0.46097237"
                           z3="4.20567"
                           zFract="0.24974921"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2480"
                           xFract="0.75387651"
                           y3="2.77635"
                           yFract="0.62759397"
                           z3="6.39563"
                           zFract="0.37979764"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7132"
                           xFract="0.99769747"
                           y3="4.12783"
                           yFract="0.93309591"
                           z3="0.02027"
                           zFract="0.00120371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15249"
                           xFract="0.60364639"
                           y3="3.34465"
                           yFract="0.75605786"
                           z3="2.0585"
                           zFract="0.12224182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.42067"
                           xFract="0.27501949"
                           y3="1.70464"
                           yFract="0.38533369"
                           z3="12.55454"
                           zFract="0.74553791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25397"
                           xFract="0.98606481"
                           y3="3.08827"
                           yFract="0.69810366"
                           z3="14.66146"
                           zFract="0.8706551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8657"
                           xFract="0.40038388"
                           y3="2.0430"
                           yFract="0.46182002"
                           z3="8.40948"
                           zFract="0.49938796"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75125"
                           xFract="0.51491529"
                           y3="3.25456"
                           yFract="0.73569294"
                           z3="10.4747"
                           zFract="0.62202884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10s16;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s3;s1s3s4s12s25s27;s5s8s13s14s21;s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.531">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27288"
                           xFract="0.94046778"
                           y3="4.38414"
                           yFract="0.99103465"
                           z3="4.1092"
                           zFract="0.24402044"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09007"
                           xFract="0.29031883"
                           y3="0.68057"
                           yFract="0.15384298"
                           z3="6.25173"
                           zFract="0.37125229"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53292"
                           xFract="0.51845288"
                           y3="1.93197"
                           yFract="0.43672185"
                           z3="0.07493"
                           zFract="0.00444964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.09011"
                           xFract="0.14075748"
                           y3="1.08929"
                           yFract="0.24623385"
                           z3="2.10759"
                           zFract="0.12515697"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68223"
                           xFract="0.78192254"
                           y3="4.00443"
                           yFract="0.90520114"
                           z3="12.66732"
                           zFract="0.75223523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94151"
                           xFract="0.47476609"
                           y3="0.83775"
                           yFract="0.18937368"
                           z3="14.61827"
                           zFract="0.86809031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.12505"
                           xFract="0.9048413"
                           y3="4.32498"
                           yFract="0.97766151"
                           z3="8.42748"
                           zFract="0.50045687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26521"
                           xFract="0.04416273"
                           y3="0.85009"
                           yFract="0.19216265"
                           z3="10.57386"
                           zFract="0.62791735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53055"
                           xFract="0.92591167"
                           y3="2.07701"
                           yFract="0.46950856"
                           z3="4.29916"
                           zFract="0.25530101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31886"
                           xFract="0.24795782"
                           y3="2.74611"
                           yFract="0.62075766"
                           z3="6.33042"
                           zFract="0.37592521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08325"
                           xFract="0.46094271"
                           y3="3.93404"
                           yFract="0.88928914"
                           z3="16.83736"
                           zFract="0.99986859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32024"
                           xFract="0.09697806"
                           y3="3.14474"
                           yFract="0.71086769"
                           z3="2.28557"
                           zFract="0.13572613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94421"
                           xFract="0.77801172"
                           y3="1.78402"
                           yFract="0.40327809"
                           z3="12.66926"
                           zFract="0.75235043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77507"
                           xFract="0.48780705"
                           y3="2.97346"
                           yFract="0.67215033"
                           z3="14.65121"
                           zFract="0.87004641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.45832"
                           xFract="0.90149308"
                           y3="1.98607"
                           yFract="0.44895157"
                           z3="8.32318"
                           zFract="0.49426313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61071"
                           xFract="0.03719483"
                           y3="3.11891"
                           yFract="0.70502875"
                           z3="10.52942"
                           zFract="0.62527833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21552"
                           xFract="0.44696222"
                           y3="4.32783"
                           yFract="0.97830524"
                           z3="4.2061"
                           zFract="0.24977474"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59123"
                           xFract="0.76429714"
                           y3="0.54201"
                           yFract="0.12252207"
                           z3="6.45478"
                           zFract="0.3833102"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.96277"
                           xFract="0.97030854"
                           y3="1.72119"
                           yFract="0.3890756"
                           z3="16.77568"
                           zFract="0.99620579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60579"
                           xFract="0.6239371"
                           y3="1.00699"
                           yFract="0.2276305"
                           z3="2.12062"
                           zFract="0.12593075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72896"
                           xFract="0.29501441"
                           y3="3.87276"
                           yFract="0.87543662"
                           z3="12.70261"
                           zFract="0.75433089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51795"
                           xFract="0.97696208"
                           y3="0.81846"
                           yFract="0.18501375"
                           z3="14.70633"
                           zFract="0.87331965"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.46848"
                           xFract="0.38874428"
                           y3="4.25088"
                           yFract="0.96091065"
                           z3="8.36944"
                           zFract="0.49701023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.24816"
                           xFract="0.53393837"
                           y3="0.83015"
                           yFract="0.18765577"
                           z3="10.5446"
                           zFract="0.62617978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02781"
                           xFract="0.43119589"
                           y3="2.03483"
                           yFract="0.45997323"
                           z3="4.19899"
                           zFract="0.24935252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24803"
                           xFract="0.7556241"
                           y3="2.79176"
                           yFract="0.6310774"
                           z3="6.40435"
                           zFract="0.38031546"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38685"
                           xFract="0.00000494"
                           y3="4.13418"
                           yFract="0.93453021"
                           z3="0.03081"
                           zFract="0.00182962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14947"
                           xFract="0.60180399"
                           y3="3.33358"
                           yFract="0.75355548"
                           z3="2.06466"
                           zFract="0.12260762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43489"
                           xFract="0.27745063"
                           y3="1.70152"
                           yFract="0.38462842"
                           z3="12.56336"
                           zFract="0.74606168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25226"
                           xFract="0.98617651"
                           y3="3.09222"
                           yFract="0.69899656"
                           z3="14.65943"
                           zFract="0.87053455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8652"
                           xFract="0.40121393"
                           y3="2.05121"
                           yFract="0.46367589"
                           z3="8.38699"
                           zFract="0.49805242"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75039"
                           xFract="0.51437621"
                           y3="3.25128"
                           yFract="0.73495149"
                           z3="10.48845"
                           zFract="0.62284537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s12;s1s3s4s12s25;s5s8s13s14s21;s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.532">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27536"
                           xFract="0.94229036"
                           y3="4.39597"
                           yFract="0.99370882"
                           z3="4.09831"
                           zFract="0.24337375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08951"
                           xFract="0.29121286"
                           y3="0.68945"
                           yFract="0.1558503"
                           z3="6.25534"
                           zFract="0.37146667"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53383"
                           xFract="0.51848862"
                           y3="1.93071"
                           yFract="0.43643703"
                           z3="0.05958"
                           zFract="0.00353809"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.09373"
                           xFract="0.14109543"
                           y3="1.08601"
                           yFract="0.24549241"
                           z3="2.10908"
                           zFract="0.12524546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68148"
                           xFract="0.78038099"
                           y3="3.99209"
                           yFract="0.90241168"
                           z3="12.66695"
                           zFract="0.75221326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94011"
                           xFract="0.47444794"
                           y3="0.83736"
                           yFract="0.18928552"
                           z3="14.61906"
                           zFract="0.86813722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.12038"
                           xFract="0.90400733"
                           y3="4.32569"
                           yFract="0.97782201"
                           z3="8.44119"
                           zFract="0.50127103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26311"
                           xFract="0.04378605"
                           y3="0.84312"
                           yFract="0.19058708"
                           z3="10.57984"
                           zFract="0.62827247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53843"
                           xFract="0.92626866"
                           y3="2.06652"
                           yFract="0.4671373"
                           z3="4.2881"
                           zFract="0.25464423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32645"
                           xFract="0.24633633"
                           y3="2.74491"
                           yFract="0.6204864"
                           z3="6.32422"
                           zFract="0.37555703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09221"
                           xFract="0.46233847"
                           y3="3.93087"
                           yFract="0.88857256"
                           z3="16.83898"
                           zFract="0.99996479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33506"
                           xFract="0.0930483"
                           y3="3.13564"
                           yFract="0.70881063"
                           z3="2.29137"
                           zFract="0.13607055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94699"
                           xFract="0.77827451"
                           y3="1.78153"
                           yFract="0.40271522"
                           z3="12.6732"
                           zFract="0.75258441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7749"
                           xFract="0.48941829"
                           y3="2.98801"
                           yFract="0.67543936"
                           z3="14.64797"
                           zFract="0.86985401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4488"
                           xFract="0.90042057"
                           y3="1.99307"
                           yFract="0.45053392"
                           z3="8.32609"
                           zFract="0.49443594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61327"
                           xFract="0.0386264"
                           y3="3.13601"
                           yFract="0.70889421"
                           z3="10.54119"
                           zFract="0.62597728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22023"
                           xFract="0.44505572"
                           y3="4.31912"
                           yFract="0.97633634"
                           z3="4.20548"
                           zFract="0.24973793"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58724"
                           xFract="0.76225355"
                           y3="0.53084"
                           yFract="0.11999709"
                           z3="6.45726"
                           zFract="0.38345747"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.97081"
                           xFract="0.97195595"
                           y3="1.72184"
                           yFract="0.38922253"
                           z3="16.7621"
                           zFract="0.99539935"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61575"
                           xFract="0.62416893"
                           y3="0.99179"
                           yFract="0.22419455"
                           z3="2.11657"
                           zFract="0.12569024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7352"
                           xFract="0.2941014"
                           y3="3.87549"
                           yFract="0.87605374"
                           z3="12.71138"
                           zFract="0.75485169"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52149"
                           xFract="0.97893792"
                           y3="0.82981"
                           yFract="0.18757942"
                           z3="14.70308"
                           zFract="0.87312666"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.47161"
                           xFract="0.38802981"
                           y3="4.24998"
                           yFract="0.9607072"
                           z3="8.36267"
                           zFract="0.4966082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.23998"
                           xFract="0.53241726"
                           y3="0.83086"
                           yFract="0.18781627"
                           z3="10.53766"
                           zFract="0.62576765"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02458"
                           xFract="0.43015555"
                           y3="2.03122"
                           yFract="0.45915718"
                           z3="4.19221"
                           zFract="0.2489499"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24826"
                           xFract="0.75753178"
                           y3="2.80824"
                           yFract="0.6348027"
                           z3="6.41238"
                           zFract="0.38079232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.37838"
                           xFract="0.00233331"
                           y3="4.14011"
                           yFract="0.93587068"
                           z3="0.04171"
                           zFract="0.0024769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14764"
                           xFract="0.60012561"
                           y3="3.3219"
                           yFract="0.75091522"
                           z3="2.07151"
                           zFract="0.1230144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45016"
                           xFract="0.28011332"
                           y3="1.69863"
                           yFract="0.38397514"
                           z3="12.57313"
                           zFract="0.74664186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25066"
                           xFract="0.98627356"
                           y3="3.09585"
                           yFract="0.69981712"
                           z3="14.65851"
                           zFract="0.87047992"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86505"
                           xFract="0.40211024"
                           y3="2.0594"
                           yFract="0.46552723"
                           z3="8.36443"
                           zFract="0.49671272"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75127"
                           xFract="0.51399353"
                           y3="3.24637"
                           yFract="0.73384159"
                           z3="10.50263"
                           zFract="0.62368743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10;s8s13;s1s2s4s9s10s17;s2s7s9s10s15s18s25;s12;s1s3s4s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.533">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27791"
                           xFract="0.94397972"
                           y3="4.4065"
                           yFract="0.99608913"
                           z3="4.08861"
                           zFract="0.24279773"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08823"
                           xFract="0.29186196"
                           y3="0.69741"
                           yFract="0.15764966"
                           z3="6.25905"
                           zFract="0.37168698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53433"
                           xFract="0.51837853"
                           y3="1.92887"
                           yFract="0.4360211"
                           z3="0.04343"
                           zFract="0.00257904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.09729"
                           xFract="0.14142502"
                           y3="1.08276"
                           yFract="0.24475775"
                           z3="2.10957"
                           zFract="0.12527455"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68164"
                           xFract="0.77896559"
                           y3="3.97929"
                           yFract="0.89951824"
                           z3="12.6658"
                           zFract="0.75214497"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93894"
                           xFract="0.47415786"
                           y3="0.83682"
                           yFract="0.18916346"
                           z3="14.62144"
                           zFract="0.86827855"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.11616"
                           xFract="0.90310322"
                           y3="4.3250"
                           yFract="0.97766603"
                           z3="8.45538"
                           zFract="0.50211368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26179"
                           xFract="0.04332336"
                           y3="0.83674"
                           yFract="0.18914489"
                           z3="10.58525"
                           zFract="0.62859373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54635"
                           xFract="0.92658715"
                           y3="2.05562"
                           yFract="0.46467336"
                           z3="4.27786"
                           zFract="0.25403613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33407"
                           xFract="0.24477792"
                           y3="2.74432"
                           yFract="0.62035303"
                           z3="6.31741"
                           zFract="0.37515263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10102"
                           xFract="0.46378512"
                           y3="3.92841"
                           yFract="0.88801648"
                           z3="0.0006"
                           zFract="0.00003563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.35032"
                           xFract="0.08916012"
                           y3="3.12767"
                           yFract="0.70700901"
                           z3="2.29549"
                           zFract="0.13631521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95048"
                           xFract="0.77866612"
                           y3="1.77895"
                           yFract="0.40213202"
                           z3="12.67641"
                           zFract="0.75277503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77402"
                           xFract="0.4909493"
                           y3="3.00308"
                           yFract="0.67884593"
                           z3="14.64553"
                           zFract="0.86970911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.43877"
                           xFract="0.89932169"
                           y3="2.00072"
                           yFract="0.4522632"
                           z3="8.33048"
                           zFract="0.49469663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61707"
                           xFract="0.03977679"
                           y3="3.15277"
                           yFract="0.7126828"
                           z3="10.55295"
                           zFract="0.62667563"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22519"
                           xFract="0.44297595"
                           y3="4.30931"
                           yFract="0.97411879"
                           z3="4.20562"
                           zFract="0.24974624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58289"
                           xFract="0.76011009"
                           y3="0.51941"
                           yFract="0.11741334"
                           z3="6.45793"
                           zFract="0.38349726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.97874"
                           xFract="0.9737152"
                           y3="1.72367"
                           yFract="0.38963621"
                           z3="16.74933"
                           zFract="0.99464102"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62544"
                           xFract="0.6243999"
                           y3="0.97705"
                           yFract="0.22086258"
                           z3="2.11197"
                           zFract="0.12541708"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74193"
                           xFract="0.29313089"
                           y3="3.87856"
                           yFract="0.87674771"
                           z3="12.71918"
                           zFract="0.75531488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52507"
                           xFract="0.98094646"
                           y3="0.84138"
                           yFract="0.19019481"
                           z3="14.69939"
                           zFract="0.87290753"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.47474"
                           xFract="0.38726109"
                           y3="4.2486"
                           yFract="0.96039525"
                           z3="8.35585"
                           zFract="0.4962032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.23108"
                           xFract="0.53100273"
                           y3="0.83376"
                           yFract="0.18847181"
                           z3="10.53061"
                           zFract="0.625349"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02147"
                           xFract="0.42923816"
                           y3="2.02849"
                           yFract="0.45854007"
                           z3="4.18543"
                           zFract="0.24854728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24873"
                           xFract="0.75959156"
                           y3="2.82565"
                           yFract="0.63873823"
                           z3="6.41952"
                           zFract="0.38121632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36957"
                           xFract="0.00467059"
                           y3="4.14553"
                           yFract="0.93709588"
                           z3="0.05286"
                           zFract="0.00313903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14701"
                           xFract="0.5986132"
                           y3="3.30961"
                           yFract="0.74813707"
                           z3="2.07896"
                           zFract="0.12345681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46631"
                           xFract="0.28297201"
                           y3="1.69595"
                           yFract="0.38336933"
                           z3="12.58376"
                           zFract="0.74727311"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24911"
                           xFract="0.98634424"
                           y3="3.09916"
                           yFract="0.70056534"
                           z3="14.6588"
                           zFract="0.87049714"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86518"
                           xFract="0.40305911"
                           y3="2.06757"
                           yFract="0.46737406"
                           z3="8.34206"
                           zFract="0.4953843"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75383"
                           xFract="0.51375438"
                           y3="3.23982"
                           yFract="0.73236096"
                           z3="10.51707"
                           zFract="0.62454494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6;s5s6;s7;s8;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10;s8s13;s2s4s9s10s17;s2s7s9s10s15s18s25;s11s12;s1s3s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.534">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28046"
                           xFract="0.94549388"
                           y3="4.41548"
                           yFract="0.99811906"
                           z3="4.08029"
                           zFract="0.24230365"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08625"
                           xFract="0.29226439"
                           y3="0.7044"
                           yFract="0.15922975"
                           z3="6.26277"
                           zFract="0.37190789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5345"
                           xFract="0.51813942"
                           y3="1.92646"
                           yFract="0.43547632"
                           z3="0.02663"
                           zFract="0.00158139"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.1008"
                           xFract="0.14175387"
                           y3="1.07959"
                           yFract="0.24404117"
                           z3="2.1089"
                           zFract="0.12523477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68275"
                           xFract="0.77770452"
                           y3="3.96621"
                           yFract="0.89656151"
                           z3="12.66388"
                           zFract="0.75203095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93805"
                           xFract="0.47391694"
                           y3="0.83623"
                           yFract="0.18903009"
                           z3="14.62547"
                           zFract="0.86851787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.11237"
                           xFract="0.90213296"
                           y3="4.32298"
                           yFract="0.97720941"
                           z3="8.46995"
                           zFract="0.50297891"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26134"
                           xFract="0.04277965"
                           y3="0.83115"
                           yFract="0.18788127"
                           z3="10.59022"
                           zFract="0.62888887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55412"
                           xFract="0.92683106"
                           y3="2.04432"
                           yFract="0.462119"
                           z3="4.26866"
                           zFract="0.2534898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34174"
                           xFract="0.24327753"
                           y3="2.74433"
                           yFract="0.62035529"
                           z3="6.30999"
                           zFract="0.374712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10965"
                           xFract="0.4652813"
                           y3="3.9267"
                           yFract="0.88762994"
                           z3="0.00137"
                           zFract="0.00008136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3659"
                           xFract="0.08534719"
                           y3="3.12092"
                           yFract="0.70548317"
                           z3="2.29775"
                           zFract="0.13644942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95478"
                           xFract="0.77919709"
                           y3="1.7762"
                           yFract="0.40151038"
                           z3="12.67879"
                           zFract="0.75291636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77243"
                           xFract="0.4923888"
                           y3="3.01857"
                           yFract="0.68234744"
                           z3="14.64395"
                           zFract="0.86961529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.42832"
                           xFract="0.89820163"
                           y3="2.00891"
                           yFract="0.45411454"
                           z3="8.33636"
                           zFract="0.49504581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62206"
                           xFract="0.04063093"
                           y3="3.16897"
                           yFract="0.71634481"
                           z3="10.56462"
                           zFract="0.62736864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23039"
                           xFract="0.44073278"
                           y3="4.29847"
                           yFract="0.97166841"
                           z3="4.20653"
                           zFract="0.24980028"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57818"
                           xFract="0.75788938"
                           y3="0.50792"
                           yFract="0.11481602"
                           z3="6.45684"
                           zFract="0.38343253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.98646"
                           xFract="0.97557349"
                           y3="1.72674"
                           yFract="0.39033018"
                           z3="16.73752"
                           zFract="0.9939397"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.63478"
                           xFract="0.62462452"
                           y3="0.96286"
                           yFract="0.21765493"
                           z3="2.10677"
                           zFract="0.12510828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74904"
                           xFract="0.29211763"
                           y3="3.88191"
                           yFract="0.87750497"
                           z3="12.72592"
                           zFract="0.75571513"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5287"
                           xFract="0.98297609"
                           y3="0.85305"
                           yFract="0.19283282"
                           z3="14.69518"
                           zFract="0.87265752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.47789"
                           xFract="0.38643421"
                           y3="4.24674"
                           yFract="0.9599748"
                           z3="8.34906"
                           zFract="0.49579999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.22161"
                           xFract="0.52972413"
                           y3="0.83885"
                           yFract="0.1896224"
                           z3="10.52347"
                           zFract="0.62492499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01862"
                           xFract="0.42847566"
                           y3="2.02668"
                           yFract="0.45813092"
                           z3="4.1788"
                           zFract="0.24815356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24949"
                           xFract="0.76179853"
                           y3="2.84386"
                           yFract="0.6428546"
                           z3="6.42559"
                           zFract="0.38157678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36046"
                           xFract="0.00699992"
                           y3="4.15036"
                           yFract="0.9381877"
                           z3="0.06416"
                           zFract="0.00381007"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14758"
                           xFract="0.5972645"
                           y3="3.29669"
                           yFract="0.7452165"
                           z3="2.08688"
                           zFract="0.12392713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4832"
                           xFract="0.28599592"
                           y3="1.69345"
                           yFract="0.38280421"
                           z3="12.59511"
                           zFract="0.74794712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24757"
                           xFract="0.98637732"
                           y3="3.10212"
                           yFract="0.70123445"
                           z3="14.66038"
                           zFract="0.87059096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86549"
                           xFract="0.40403417"
                           y3="2.07566"
                           yFract="0.4692028"
                           z3="8.32016"
                           zFract="0.49408379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75796"
                           xFract="0.51363834"
                           y3="3.23164"
                           yFract="0.73051188"
                           z3="10.53159"
                           zFract="0.62540719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4;s5s6;s5s6;s7;;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10;s8s13;s2s4s9s10s17;s2s7s9s10s15s18s25;s11s12;s1s3s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.535">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28298"
                           xFract="0.94680325"
                           y3="4.4227"
                           yFract="0.99975114"
                           z3="4.07349"
                           zFract="0.24189984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08358"
                           xFract="0.29242324"
                           y3="0.71043"
                           yFract="0.16059283"
                           z3="6.26638"
                           zFract="0.37212226"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5344"
                           xFract="0.51779094"
                           y3="1.92355"
                           yFract="0.43481851"
                           z3="0.00933"
                           zFract="0.00055405"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.10425"
                           xFract="0.14208792"
                           y3="1.07657"
                           yFract="0.2433585"
                           z3="2.10693"
                           zFract="0.12511778"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68486"
                           xFract="0.77662565"
                           y3="3.95301"
                           yFract="0.89357765"
                           z3="12.66125"
                           zFract="0.75187477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93746"
                           xFract="0.47373363"
                           y3="0.83563"
                           yFract="0.18889446"
                           z3="14.63115"
                           zFract="0.86885517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.10897"
                           xFract="0.90109889"
                           y3="4.31972"
                           yFract="0.97647249"
                           z3="8.48476"
                           zFract="0.50385838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26187"
                           xFract="0.04215824"
                           y3="0.82657"
                           yFract="0.18684596"
                           z3="10.59486"
                           zFract="0.62916441"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56162"
                           xFract="0.92697803"
                           y3="2.03263"
                           yFract="0.45947647"
                           z3="4.26066"
                           zFract="0.25301473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34949"
                           xFract="0.24182591"
                           y3="2.74491"
                           yFract="0.62048639"
                           z3="6.30197"
                           zFract="0.37423574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11811"
                           xFract="0.46683462"
                           y3="3.92579"
                           yFract="0.88742423"
                           z3="0.00174"
                           zFract="0.00010333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38166"
                           xFract="0.08164708"
                           y3="3.11548"
                           yFract="0.70425345"
                           z3="2.29805"
                           zFract="0.13646724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95997"
                           xFract="0.77987856"
                           y3="1.77324"
                           yFract="0.40084127"
                           z3="12.68032"
                           zFract="0.75300722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77012"
                           xFract="0.49372238"
                           y3="3.03437"
                           yFract="0.68591903"
                           z3="14.64332"
                           zFract="0.86957787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.41757"
                           xFract="0.89707143"
                           y3="2.01753"
                           yFract="0.45606309"
                           z3="8.34366"
                           zFract="0.49547931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62817"
                           xFract="0.04117766"
                           y3="3.18439"
                           yFract="0.71983049"
                           z3="10.57612"
                           zFract="0.62805156"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23579"
                           xFract="0.43834422"
                           y3="4.28669"
                           yFract="0.96900554"
                           z3="4.20819"
                           zFract="0.24989886"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57313"
                           xFract="0.75561907"
                           y3="0.49658"
                           yFract="0.11225262"
                           z3="6.45409"
                           zFract="0.38326922"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.9939"
                           xFract="0.97752051"
                           y3="1.73108"
                           yFract="0.39131124"
                           z3="16.72684"
                           zFract="0.99330548"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.64365"
                           xFract="0.62482381"
                           y3="0.94926"
                           yFract="0.21458066"
                           z3="2.10098"
                           zFract="0.12476445"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75641"
                           xFract="0.29108174"
                           y3="3.88551"
                           yFract="0.87831875"
                           z3="12.7315"
                           zFract="0.75604649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53238"
                           xFract="0.98501212"
                           y3="0.86469"
                           yFract="0.19546404"
                           z3="14.69039"
                           zFract="0.87237307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.48106"
                           xFract="0.38555141"
                           y3="4.24442"
                           yFract="0.95945036"
                           z3="8.3424"
                           zFract="0.49540449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.21173"
                           xFract="0.52860602"
                           y3="0.84607"
                           yFract="0.19125448"
                           z3="10.51629"
                           zFract="0.62449862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01617"
                           xFract="0.42789996"
                           y3="2.02583"
                           yFract="0.45793877"
                           z3="4.17243"
                           zFract="0.24777529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25059"
                           xFract="0.764141"
                           y3="2.86268"
                           yFract="0.64710886"
                           z3="6.43046"
                           zFract="0.38186598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3511"
                           xFract="0.00930133"
                           y3="4.15451"
                           yFract="0.93912581"
                           z3="0.07551"
                           zFract="0.00448408"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14936"
                           xFract="0.59608373"
                           y3="3.28316"
                           yFract="0.74215805"
                           z3="2.09516"
                           zFract="0.12441883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50064"
                           xFract="0.28914332"
                           y3="1.69109"
                           yFract="0.38227074"
                           z3="12.60702"
                           zFract="0.74865438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24599"
                           xFract="0.98636527"
                           y3="3.10475"
                           yFract="0.70182896"
                           z3="14.66334"
                           zFract="0.87076674"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8659"
                           xFract="0.40501637"
                           y3="2.08364"
                           yFract="0.47100668"
                           z3="8.29897"
                           zFract="0.49282544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76353"
                           xFract="0.51363128"
                           y3="3.22193"
                           yFract="0.72831693"
                           z3="10.54602"
                           zFract="0.6262641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4;s5s6;s5s6;s7;;s1s10s12;s2s9s15;;s3s4s9;s5s14s16;s6s19;s7s10;s8s13;s2s4s9s10s17;s2s7s9s10s15;s11s12;s1s3s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.536">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.83953"
                           xFract="0.94787639"
                           y3="0.00413"
                           yFract="0.00093465"
                           z3="4.06836"
                           zFract="0.2415952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08024"
                           xFract="0.29234129"
                           y3="0.71549"
                           yFract="0.16173664"
                           z3="6.26977"
                           zFract="0.37232358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5341"
                           xFract="0.51735132"
                           y3="1.92018"
                           yFract="0.43405672"
                           z3="16.83127"
                           zFract="0.99950694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.10761"
                           xFract="0.14242809"
                           y3="1.07376"
                           yFract="0.2427233"
                           z3="2.1036"
                           zFract="0.12492003"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.68801"
                           xFract="0.77575716"
                           y3="3.93987"
                           yFract="0.89060736"
                           z3="12.65798"
                           zFract="0.75168058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93721"
                           xFract="0.47362478"
                           y3="0.8351"
                           yFract="0.18877465"
                           z3="14.63844"
                           zFract="0.86928808"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.10592"
                           xFract="0.90000902"
                           y3="4.31536"
                           yFract="0.97548691"
                           z3="8.49967"
                           zFract="0.5047438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26348"
                           xFract="0.04146442"
                           y3="0.82322"
                           yFract="0.18608869"
                           z3="10.59932"
                           zFract="0.62942927"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56868"
                           xFract="0.92699931"
                           y3="2.02059"
                           yFract="0.45675484"
                           z3="4.25399"
                           zFract="0.25261864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35732"
                           xFract="0.24041966"
                           y3="2.74603"
                           yFract="0.62073957"
                           z3="6.29336"
                           zFract="0.37372444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12638"
                           xFract="0.46844342"
                           y3="3.9257"
                           yFract="0.88740389"
                           z3="0.00174"
                           zFract="0.00010333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.39748"
                           xFract="0.07808893"
                           y3="3.1114"
                           yFract="0.70333117"
                           z3="2.29629"
                           zFract="0.13636272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96613"
                           xFract="0.78072053"
                           y3="1.77002"
                           yFract="0.40011339"
                           z3="12.68097"
                           zFract="0.75304582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76712"
                           xFract="0.49494801"
                           y3="3.05041"
                           yFract="0.68954487"
                           z3="14.64365"
                           zFract="0.86959747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.40663"
                           xFract="0.89593569"
                           y3="2.02643"
                           yFract="0.45807493"
                           z3="8.35233"
                           zFract="0.49599417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.63531"
                           xFract="0.04141198"
                           y3="3.19883"
                           yFract="0.72309465"
                           z3="10.58738"
                           zFract="0.62872022"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24136"
                           xFract="0.4358263"
                           y3="4.27406"
                           yFract="0.96615053"
                           z3="4.21055"
                           zFract="0.250039"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56775"
                           xFract="0.7533271"
                           y3="0.48562"
                           yFract="0.10977511"
                           z3="6.44977"
                           zFract="0.38301268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.0010"
                           xFract="0.97954451"
                           y3="1.73669"
                           yFract="0.39257938"
                           z3="16.71743"
                           zFract="0.99274667"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.65198"
                           xFract="0.62499086"
                           y3="0.93631"
                           yFract="0.21165331"
                           z3="2.0946"
                           zFract="0.12438558"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7639"
                           xFract="0.29004382"
                           y3="3.8893"
                           yFract="0.87917548"
                           z3="12.73588"
                           zFract="0.75630659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53609"
                           xFract="0.98703706"
                           y3="0.87618"
                           yFract="0.19806135"
                           z3="14.68496"
                           zFract="0.87205062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.48422"
                           xFract="0.38462311"
                           y3="4.24168"
                           yFract="0.95883098"
                           z3="8.33593"
                           zFract="0.49502027"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.20162"
                           xFract="0.52767232"
                           y3="0.85532"
                           yFract="0.19334544"
                           z3="10.50909"
                           zFract="0.62407105"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01424"
                           xFract="0.42753118"
                           y3="2.02591"
                           yFract="0.45795686"
                           z3="4.16647"
                           zFract="0.24742136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2521"
                           xFract="0.76661234"
                           y3="2.88193"
                           yFract="0.65146032"
                           z3="6.43398"
                           zFract="0.38207501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34156"
                           xFract="0.01155321"
                           y3="4.15791"
                           yFract="0.93989438"
                           z3="0.08678"
                           zFract="0.00515334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1523"
                           xFract="0.59506789"
                           y3="3.26908"
                           yFract="0.73897527"
                           z3="2.10364"
                           zFract="0.12492241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51845"
                           xFract="0.29237784"
                           y3="1.68886"
                           yFract="0.38176665"
                           z3="12.61935"
                           zFract="0.74938658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24432"
                           xFract="0.9862949"
                           y3="3.10702"
                           yFract="0.70234209"
                           z3="14.66769"
                           zFract="0.87102506"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86631"
                           xFract="0.40597823"
                           y3="2.09144"
                           yFract="0.47276987"
                           z3="8.27874"
                           zFract="0.49162411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77033"
                           xFract="0.51370338"
                           y3="3.21079"
                           yFract="0.72579874"
                           z3="10.56019"
                           zFract="0.62710557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s19;s7s10;s8s13;s2s4s9s10s17;s2s7s9s10s15;s11s12;s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s8s16s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.537">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.8419"
                           xFract="0.9486896"
                           y3="0.00722"
                           yFract="0.00163315"
                           z3="4.06497"
                           zFract="0.24139389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07627"
                           xFract="0.29202864"
                           y3="0.7196"
                           yFract="0.1626657"
                           z3="6.27284"
                           zFract="0.37250588"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53366"
                           xFract="0.51684134"
                           y3="1.91643"
                           yFract="0.43320904"
                           z3="16.81347"
                           zFract="0.99844991"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11086"
                           xFract="0.14277611"
                           y3="1.07121"
                           yFract="0.24214687"
                           z3="2.09886"
                           zFract="0.12463855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.69222"
                           xFract="0.77512217"
                           y3="3.92696"
                           yFract="0.88768906"
                           z3="12.65414"
                           zFract="0.75145255"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93734"
                           xFract="0.47360276"
                           y3="0.83468"
                           yFract="0.18867971"
                           z3="14.64729"
                           zFract="0.86981363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.10316"
                           xFract="0.8988629"
                           y3="4.3100"
                           yFract="0.97427528"
                           z3="8.51452"
                           zFract="0.50562565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.26625"
                           xFract="0.04070514"
                           y3="0.8213"
                           yFract="0.18565468"
                           z3="10.60373"
                           zFract="0.62969115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57516"
                           xFract="0.92687539"
                           y3="2.00827"
                           yFract="0.4539699"
                           z3="4.2487"
                           zFract="0.2523045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.36525"
                           xFract="0.23904921"
                           y3="2.74764"
                           yFract="0.6211035"
                           z3="6.28421"
                           zFract="0.37318108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13447"
                           xFract="0.47011418"
                           y3="3.92647"
                           yFract="0.88757795"
                           z3="0.00143"
                           zFract="0.00008492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4132"
                           xFract="0.07470521"
                           y3="3.10869"
                           yFract="0.70271857"
                           z3="2.29246"
                           zFract="0.13613528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97332"
                           xFract="0.7817291"
                           y3="1.76649"
                           yFract="0.39931544"
                           z3="12.68074"
                           zFract="0.75303216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76345"
                           xFract="0.49605604"
                           y3="3.06657"
                           yFract="0.69319783"
                           z3="14.64497"
                           zFract="0.86967586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.39561"
                           xFract="0.89479672"
                           y3="2.03544"
                           yFract="0.46011164"
                           z3="8.36227"
                           zFract="0.49658445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64333"
                           xFract="0.04134292"
                           y3="3.21211"
                           yFract="0.72609659"
                           z3="10.5983"
                           zFract="0.62936869"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24709"
                           xFract="0.43319568"
                           y3="4.26071"
                           yFract="0.96313276"
                           z3="4.21356"
                           zFract="0.25021775"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56204"
                           xFract="0.75103834"
                           y3="0.47526"
                           yFract="0.10743323"
                           z3="6.44403"
                           zFract="0.38267182"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.00769"
                           xFract="0.98162953"
                           y3="1.74355"
                           yFract="0.39413008"
                           z3="16.70941"
                           zFract="0.99227042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.65967"
                           xFract="0.62510834"
                           y3="0.92403"
                           yFract="0.20887742"
                           z3="2.08766"
                           zFract="0.12397345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7714"
                           xFract="0.28902204"
                           y3="3.89325"
                           yFract="0.88006837"
                           z3="12.73903"
                           zFract="0.75649365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53982"
                           xFract="0.98903428"
                           y3="0.88739"
                           yFract="0.20059537"
                           z3="14.67885"
                           zFract="0.87168778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.48738"
                           xFract="0.38365185"
                           y3="4.23856"
                           yFract="0.95812571"
                           z3="8.32975"
                           zFract="0.49465328"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.19144"
                           xFract="0.52693627"
                           y3="0.86644"
                           yFract="0.19585911"
                           z3="10.50188"
                           zFract="0.6236429"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01294"
                           xFract="0.42738971"
                           y3="2.02691"
                           yFract="0.45818291"
                           z3="4.16106"
                           zFract="0.24710009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25407"
                           xFract="0.76919746"
                           y3="2.90139"
                           yFract="0.65585925"
                           z3="6.43607"
                           zFract="0.38219912"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3319"
                           xFract="0.01373817"
                           y3="4.16051"
                           yFract="0.94048211"
                           z3="0.09785"
                           zFract="0.00581072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15636"
                           xFract="0.59421705"
                           y3="3.25452"
                           yFract="0.73568398"
                           z3="2.11215"
                           zFract="0.12542777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53645"
                           xFract="0.2956586"
                           y3="1.68671"
                           yFract="0.38128065"
                           z3="12.63193"
                           zFract="0.75013363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24251"
                           xFract="0.98615645"
                           y3="3.10893"
                           yFract="0.70277385"
                           z3="14.67343"
                           zFract="0.87136592"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86663"
                           xFract="0.40689534"
                           y3="2.0990"
                           yFract="0.47447881"
                           z3="8.25969"
                           zFract="0.49049284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77815"
                           xFract="0.51382823"
                           y3="3.19835"
                           yFract="0.72298668"
                           z3="10.57392"
                           zFract="0.62792091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13;s2s4s9s10s17;s2s7s10s15;s11s12;s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.538">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.84418"
                           xFract="0.94922749"
                           y3="0.00803"
                           yFract="0.00181625"
                           z3="4.06338"
                           zFract="0.24129947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07169"
                           xFract="0.29149372"
                           y3="0.7228"
                           yFract="0.16338906"
                           z3="6.27548"
                           zFract="0.37266266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53312"
                           xFract="0.51628014"
                           y3="1.9124"
                           yFract="0.43229805"
                           z3="16.79569"
                           zFract="0.99739406"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11397"
                           xFract="0.14313063"
                           y3="1.06896"
                           yFract="0.24163826"
                           z3="2.09275"
                           zFract="0.12427572"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.69749"
                           xFract="0.77473991"
                           y3="3.91445"
                           yFract="0.88486118"
                           z3="12.64984"
                           zFract="0.7511972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93788"
                           xFract="0.47368022"
                           y3="0.83443"
                           yFract="0.1886232"
                           z3="14.65756"
                           zFract="0.8704235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.10065"
                           xFract="0.89767077"
                           y3="4.3038"
                           yFract="0.97287377"
                           z3="8.52914"
                           zFract="0.50649384"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.27027"
                           xFract="0.03988426"
                           y3="0.8210"
                           yFract="0.18558686"
                           z3="10.60821"
                           zFract="0.62995719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58094"
                           xFract="0.92658958"
                           y3="1.99573"
                           yFract="0.45113524"
                           z3="4.24481"
                           zFract="0.2520735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37324"
                           xFract="0.23771563"
                           y3="2.74968"
                           yFract="0.62156464"
                           z3="6.27458"
                           zFract="0.37260921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1424"
                           xFract="0.47185083"
                           y3="3.9281"
                           yFract="0.88794641"
                           z3="0.00086"
                           zFract="0.00005107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42869"
                           xFract="0.07152136"
                           y3="3.10735"
                           yFract="0.70241566"
                           z3="2.28658"
                           zFract="0.1357861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9816"
                           xFract="0.78290923"
                           y3="1.76259"
                           yFract="0.39843385"
                           z3="12.67966"
                           zFract="0.75296803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75915"
                           xFract="0.49704525"
                           y3="3.08277"
                           yFract="0.69685984"
                           z3="14.64727"
                           zFract="0.86981244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.38464"
                           xFract="0.89366414"
                           y3="2.04442"
                           yFract="0.46214156"
                           z3="8.37337"
                           zFract="0.49724361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6521"
                           xFract="0.04097445"
                           y3="3.22404"
                           yFract="0.72879337"
                           z3="10.6088"
                           zFract="0.62999222"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25293"
                           xFract="0.43047685"
                           y3="4.24677"
                           yFract="0.95998163"
                           z3="4.21711"
                           zFract="0.25042856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55602"
                           xFract="0.74878271"
                           y3="0.46573"
                           yFract="0.10527898"
                           z3="6.43699"
                           zFract="0.38225376"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.01394"
                           xFract="0.98376404"
                           y3="1.75161"
                           yFract="0.39595205"
                           z3="16.70288"
                           zFract="0.99188264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.66667"
                           xFract="0.62517099"
                           y3="0.91246"
                           yFract="0.20626203"
                           z3="2.08023"
                           zFract="0.12353223"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77875"
                           xFract="0.28804092"
                           y3="3.8973"
                           yFract="0.88098387"
                           z3="12.74096"
                           zFract="0.75660826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54354"
                           xFract="0.99098545"
                           y3="0.89821"
                           yFract="0.20304123"
                           z3="14.67205"
                           zFract="0.87128397"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.4905"
                           xFract="0.38265"
                           y3="4.2351"
                           yFract="0.95734357"
                           z3="8.32393"
                           zFract="0.49430767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18136"
                           xFract="0.52641195"
                           y3="0.87926"
                           yFract="0.19875706"
                           z3="10.49469"
                           zFract="0.62321592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01237"
                           xFract="0.42748609"
                           y3="2.02875"
                           yFract="0.45859884"
                           z3="4.15634"
                           zFract="0.2468198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25655"
                           xFract="0.7718813"
                           y3="2.92084"
                           yFract="0.66025592"
                           z3="6.43665"
                           zFract="0.38223357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.32222"
                           xFract="0.0158287"
                           y3="4.16224"
                           yFract="0.94087318"
                           z3="0.10859"
                           zFract="0.0064485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16148"
                           xFract="0.59353416"
                           y3="3.23961"
                           yFract="0.73231358"
                           z3="2.12053"
                           zFract="0.1259254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55446"
                           xFract="0.29895036"
                           y3="1.68464"
                           yFract="0.38081273"
                           z3="12.64462"
                           zFract="0.75088721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24052"
                           xFract="0.9859432"
                           y3="3.11049"
                           yFract="0.70312649"
                           z3="14.68055"
                           zFract="0.87178874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86674"
                           xFract="0.40773631"
                           y3="2.10625"
                           yFract="0.47611767"
                           z3="8.24204"
                           zFract="0.48944472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78676"
                           xFract="0.51398114"
                           y3="3.18479"
                           yFract="0.71992145"
                           z3="10.58703"
                           zFract="0.62869944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13;s2s4s9s10s17;s2s7s10s15;s11s12;s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.539">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.84638"
                           xFract="0.94948298"
                           y3="0.00648"
                           yFract="0.00146587"
                           z3="4.06358"
                           zFract="0.24131135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06655"
                           xFract="0.29074971"
                           y3="0.72512"
                           yFract="0.1639135"
                           z3="6.27759"
                           zFract="0.37278796"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53255"
                           xFract="0.51569045"
                           y3="1.90817"
                           yFract="0.43134186"
                           z3="16.77814"
                           zFract="0.99635187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11689"
                           xFract="0.14348526"
                           y3="1.06704"
                           yFract="0.24120425"
                           z3="2.08535"
                           zFract="0.12383628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.70383"
                           xFract="0.77462928"
                           y3="3.90249"
                           yFract="0.88215762"
                           z3="12.64522"
                           zFract="0.75092285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93887"
                           xFract="0.47386498"
                           y3="0.83435"
                           yFract="0.18860511"
                           z3="14.66908"
                           zFract="0.8711076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.0983"
                           xFract="0.89642859"
                           y3="4.29688"
                           yFract="0.9713095"
                           z3="8.54337"
                           zFract="0.50733888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2756"
                           xFract="0.03900924"
                           y3="0.82249"
                           yFract="0.18592367"
                           z3="10.61288"
                           zFract="0.63023451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5859"
                           xFract="0.92612854"
                           y3="1.98306"
                           yFract="0.44827119"
                           z3="4.24226"
                           zFract="0.25192207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3813"
                           xFract="0.23641015"
                           y3="2.75209"
                           yFract="0.62210942"
                           z3="6.26457"
                           zFract="0.37201478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15017"
                           xFract="0.47365336"
                           y3="3.93059"
                           yFract="0.88850928"
                           z3="0.0001"
                           zFract="0.00000594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44377"
                           xFract="0.06856471"
                           y3="3.10731"
                           yFract="0.70240661"
                           z3="2.27876"
                           zFract="0.13532172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99102"
                           xFract="0.78426846"
                           y3="1.7583"
                           yFract="0.3974641"
                           z3="12.67778"
                           zFract="0.75285639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75426"
                           xFract="0.49791219"
                           y3="3.09891"
                           yFract="0.70050828"
                           z3="14.65049"
                           zFract="0.87000366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.37381"
                           xFract="0.89253637"
                           y3="2.0532"
                           yFract="0.46412628"
                           z3="8.38549"
                           zFract="0.49796334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66145"
                           xFract="0.04032629"
                           y3="3.2345"
                           yFract="0.73115784"
                           z3="10.61879"
                           zFract="0.63058547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25887"
                           xFract="0.42768757"
                           y3="4.23238"
                           yFract="0.95672877"
                           z3="4.2211"
                           zFract="0.2506655"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54967"
                           xFract="0.74658341"
                           y3="0.45727"
                           yFract="0.10336659"
                           z3="6.42883"
                           zFract="0.38176918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.0197"
                           xFract="0.98593148"
                           y3="1.76081"
                           yFract="0.39803171"
                           z3="16.69793"
                           zFract="0.99158869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.67292"
                           xFract="0.6251682"
                           y3="0.90161"
                           yFract="0.20380939"
                           z3="2.07236"
                           zFract="0.12306488"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.78582"
                           xFract="0.28712252"
                           y3="3.90142"
                           yFract="0.8819152"
                           z3="12.74171"
                           zFract="0.7566528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54724"
                           xFract="0.99287846"
                           y3="0.90855"
                           yFract="0.20537859"
                           z3="14.66461"
                           zFract="0.87084216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49359"
                           xFract="0.3816235"
                           y3="4.23137"
                           yFract="0.95650041"
                           z3="8.31855"
                           zFract="0.49398818"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17151"
                           xFract="0.52610218"
                           y3="0.89358"
                           yFract="0.2019941"
                           z3="10.48753"
                           zFract="0.62279074"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01259"
                           xFract="0.42781963"
                           y3="2.03132"
                           yFract="0.45917979"
                           z3="4.15244"
                           zFract="0.2465882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25961"
                           xFract="0.77464816"
                           y3="2.94002"
                           yFract="0.66459155"
                           z3="6.43567"
                           zFract="0.38217537"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.31261"
                           xFract="0.01780607"
                           y3="4.16309"
                           yFract="0.94106532"
                           z3="0.11885"
                           zFract="0.00705778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16756"
                           xFract="0.59301208"
                           y3="3.22446"
                           yFract="0.72888893"
                           z3="2.12858"
                           zFract="0.12640344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57228"
                           xFract="0.30221058"
                           y3="1.68262"
                           yFract="0.38035611"
                           z3="12.65726"
                           zFract="0.75163783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23831"
                           xFract="0.98564845"
                           y3="3.11171"
                           yFract="0.70340227"
                           z3="14.68897"
                           zFract="0.87228875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86658"
                           xFract="0.40848147"
                           y3="2.11312"
                           yFract="0.47767063"
                           z3="8.22597"
                           zFract="0.48849042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79592"
                           xFract="0.51413435"
                           y3="3.17028"
                           yFract="0.71664147"
                           z3="10.59935"
                           zFract="0.62943105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;;s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13s15;s2s4s9s10s17;s2s7s10s15;s11s12;s4s11s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.540">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="4.84852"
                           xFract="0.94945886"
                           y3="0.00256"
                           yFract="0.00057976"
                           z3="4.06555"
                           zFract="0.24142833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06089"
                           xFract="0.28980896"
                           y3="0.7266"
                           yFract="0.16424805"
                           z3="6.27909"
                           zFract="0.37287703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53197"
                           xFract="0.5150909"
                           y3="1.90387"
                           yFract="0.43036985"
                           z3="16.76105"
                           zFract="0.995337"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11956"
                           xFract="0.14383163"
                           y3="1.06548"
                           yFract="0.24085161"
                           z3="2.07679"
                           zFract="0.12332795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.71121"
                           xFract="0.77480136"
                           y3="3.89123"
                           yFract="0.8796123"
                           z3="12.64042"
                           zFract="0.7506378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94035"
                           xFract="0.47416715"
                           y3="0.83446"
                           yFract="0.18862998"
                           z3="14.68166"
                           zFract="0.87185465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.09608"
                           xFract="0.8951463"
                           y3="4.28938"
                           yFract="0.96961413"
                           z3="8.55707"
                           zFract="0.50815244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2823"
                           xFract="0.03808077"
                           y3="0.82588"
                           yFract="0.18668998"
                           z3="10.61782"
                           zFract="0.63052787"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58994"
                           xFract="0.92548401"
                           y3="1.97036"
                           yFract="0.44540036"
                           z3="4.24097"
                           zFract="0.25184546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.38937"
                           xFract="0.23513663"
                           y3="2.7548"
                           yFract="0.62272202"
                           z3="6.25427"
                           zFract="0.37140312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1578"
                           xFract="0.47552681"
                           y3="3.93395"
                           yFract="0.88926881"
                           z3="16.8388"
                           zFract="0.9999541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45829"
                           xFract="0.06585783"
                           y3="3.10851"
                           yFract="0.70267787"
                           z3="2.26914"
                           zFract="0.13475045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00159"
                           xFract="0.78580309"
                           y3="1.75357"
                           yFract="0.39639488"
                           z3="12.67517"
                           zFract="0.75270139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74885"
                           xFract="0.49865698"
                           y3="3.11487"
                           yFract="0.70411603"
                           z3="14.65455"
                           zFract="0.87024475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36324"
                           xFract="0.89141994"
                           y3="2.06163"
                           yFract="0.46603188"
                           z3="8.39848"
                           zFract="0.49873474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67121"
                           xFract="0.03942155"
                           y3="3.2434"
                           yFract="0.73316969"
                           z3="10.6282"
                           zFract="0.63114427"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26488"
                           xFract="0.42485182"
                           y3="4.2177"
                           yFract="0.95341036"
                           z3="4.22541"
                           zFract="0.25092145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54299"
                           xFract="0.74446418"
                           y3="0.45009"
                           yFract="0.10174355"
                           z3="6.4197"
                           zFract="0.38122701"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.02497"
                           xFract="0.98811828"
                           y3="1.77103"
                           yFract="0.40034194"
                           z3="16.6946"
                           zFract="0.99139094"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6784"
                           xFract="0.62509944"
                           y3="0.89151"
                           yFract="0.20152628"
                           z3="2.06415"
                           zFract="0.12257734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79247"
                           xFract="0.28628861"
                           y3="3.90556"
                           yFract="0.88285104"
                           z3="12.74136"
                           zFract="0.75663202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55086"
                           xFract="0.994688"
                           y3="0.91829"
                           yFract="0.20758031"
                           z3="14.65656"
                           zFract="0.87036412"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49661"
                           xFract="0.38058811"
                           y3="4.22744"
                           yFract="0.95561203"
                           z3="8.31367"
                           zFract="0.49369839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16203"
                           xFract="0.52600726"
                           y3="0.90916"
                           yFract="0.20551595"
                           z3="10.4804"
                           zFract="0.62236733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01363"
                           xFract="0.42838152"
                           y3="2.03449"
                           yFract="0.45989636"
                           z3="4.14949"
                           zFract="0.24641302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26326"
                           xFract="0.77747175"
                           y3="2.95868"
                           yFract="0.66880964"
                           z3="6.43315"
                           zFract="0.38202572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.30317"
                           xFract="0.01964505"
                           y3="4.16301"
                           yFract="0.94104724"
                           z3="0.12847"
                           zFract="0.00762905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17451"
                           xFract="0.59265466"
                           y3="3.20926"
                           yFract="0.72545297"
                           z3="2.13612"
                           zFract="0.1268512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58978"
                           xFract="0.30541494"
                           y3="1.68066"
                           yFract="0.37991306"
                           z3="12.66971"
                           zFract="0.75237716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23585"
                           xFract="0.98526746"
                           y3="3.1126"
                           yFract="0.70360345"
                           z3="14.69859"
                           zFract="0.87286002"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86607"
                           xFract="0.40910838"
                           y3="2.11955"
                           yFract="0.47912413"
                           z3="8.2116"
                           zFract="0.48763707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80537"
                           xFract="0.51425844"
                           y3="3.15501"
                           yFract="0.71318969"
                           z3="10.61073"
                           zFract="0.63010684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7;;s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13s15;s2s4s9s10s17;s2s7s10s15;s12;s4s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.541">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29654"
                           xFract="0.94916283"
                           y3="4.42009"
                           yFract="0.99916115"
                           z3="4.06919"
                           zFract="0.24164449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05475"
                           xFract="0.28868834"
                           y3="0.72732"
                           yFract="0.1644108"
                           z3="6.27993"
                           zFract="0.37292692"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5314"
                           xFract="0.51449783"
                           y3="1.89961"
                           yFract="0.42940688"
                           z3="16.74464"
                           zFract="0.99436251"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12193"
                           xFract="0.14415883"
                           y3="1.06427"
                           yFract="0.24057809"
                           z3="2.06727"
                           zFract="0.12276261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.71959"
                           xFract="0.77526189"
                           y3="3.88079"
                           yFract="0.87725234"
                           z3="12.63561"
                           zFract="0.75035217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94234"
                           xFract="0.4745895"
                           y3="0.83475"
                           yFract="0.18869553"
                           z3="14.69503"
                           zFract="0.87264862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.09391"
                           xFract="0.89382407"
                           y3="4.28144"
                           yFract="0.96781929"
                           z3="8.57009"
                           zFract="0.50892562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2904"
                           xFract="0.03710202"
                           y3="0.83125"
                           yFract="0.18790387"
                           z3="10.62312"
                           zFract="0.6308426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59296"
                           xFract="0.92464772"
                           y3="1.95773"
                           yFract="0.44254535"
                           z3="4.24077"
                           zFract="0.25183358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.39742"
                           xFract="0.23389188"
                           y3="2.75773"
                           yFract="0.62338434"
                           z3="6.24381"
                           zFract="0.37078197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16531"
                           xFract="0.47747057"
                           y3="3.93814"
                           yFract="0.89021596"
                           z3="16.83788"
                           zFract="0.99989947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47206"
                           xFract="0.06342437"
                           y3="3.11083"
                           yFract="0.7032023"
                           z3="2.25793"
                           zFract="0.13408475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01332"
                           xFract="0.78751281"
                           y3="1.74838"
                           yFract="0.39522169"
                           z3="12.67192"
                           zFract="0.7525084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74298"
                           xFract="0.49928234"
                           y3="3.13057"
                           yFract="0.70766502"
                           z3="14.65934"
                           zFract="0.8705292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35303"
                           xFract="0.89031973"
                           y3="2.06958"
                           yFract="0.46782897"
                           z3="8.41217"
                           zFract="0.49954771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6812"
                           xFract="0.03828868"
                           y3="3.25068"
                           yFract="0.73481533"
                           z3="10.63693"
                           zFract="0.63166269"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27093"
                           xFract="0.42199354"
                           y3="4.20289"
                           yFract="0.95006256"
                           z3="4.22988"
                           zFract="0.25118689"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53597"
                           xFract="0.74244341"
                           y3="0.44437"
                           yFract="0.10045055"
                           z3="6.40978"
                           zFract="0.38063792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.02975"
                           xFract="0.99031313"
                           y3="1.78217"
                           yFract="0.40286013"
                           z3="16.6929"
                           zFract="0.99128999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68307"
                           xFract="0.62495687"
                           y3="0.88216"
                           yFract="0.19941272"
                           z3="2.0557"
                           zFract="0.12207554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79856"
                           xFract="0.28556207"
                           y3="3.90968"
                           yFract="0.88378237"
                           z3="12.74001"
                           zFract="0.75655185"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55437"
                           xFract="0.99640253"
                           y3="0.92738"
                           yFract="0.20963511"
                           z3="14.64802"
                           zFract="0.86985698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49954"
                           xFract="0.37955563"
                           y3="4.22338"
                           yFract="0.95469427"
                           z3="8.30937"
                           zFract="0.49344304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1530"
                           xFract="0.52611685"
                           y3="0.92577"
                           yFract="0.20927064"
                           z3="10.47334"
                           zFract="0.62194808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01553"
                           xFract="0.42916149"
                           y3="2.0381"
                           yFract="0.46071241"
                           z3="4.14759"
                           zFract="0.24630019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26754"
                           xFract="0.78033164"
                           y3="2.97657"
                           yFract="0.67285368"
                           z3="6.4291"
                           zFract="0.38178522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.29401"
                           xFract="0.02132636"
                           y3="4.16202"
                           yFract="0.94082345"
                           z3="0.13729"
                           zFract="0.00815282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.18222"
                           xFract="0.59245846"
                           y3="3.19417"
                           yFract="0.72204188"
                           z3="2.14298"
                           zFract="0.12725857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60679"
                           xFract="0.30852902"
                           y3="1.67875"
                           yFract="0.3794813"
                           z3="12.68182"
                           zFract="0.7530963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23313"
                           xFract="0.9847994"
                           y3="3.11317"
                           yFract="0.7037323"
                           z3="14.70929"
                           zFract="0.87349543"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86514"
                           xFract="0.40959656"
                           y3="2.12548"
                           yFract="0.48046461"
                           z3="8.19904"
                           zFract="0.48689121"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81486"
                           xFract="0.51432706"
                           y3="3.13918"
                           yFract="0.70961132"
                           z3="10.62101"
                           zFract="0.6307173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13s15;s2s4s9s10s17;s2s7s10s15;s12;s1s4s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.542">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29864"
                           xFract="0.94860644"
                           y3="4.41153"
                           yFract="0.99722616"
                           z3="4.07437"
                           zFract="0.2419521"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04819"
                           xFract="0.28740638"
                           y3="0.72734"
                           yFract="0.16441532"
                           z3="6.28004"
                           zFract="0.37293345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53085"
                           xFract="0.51393015"
                           y3="1.89554"
                           yFract="0.42848685"
                           z3="16.72914"
                           zFract="0.99344206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12394"
                           xFract="0.14445851"
                           y3="1.06344"
                           yFract="0.24039047"
                           z3="2.05703"
                           zFract="0.12215452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.72894"
                           xFract="0.77601742"
                           y3="3.87128"
                           yFract="0.87510261"
                           z3="12.63093"
                           zFract="0.75007425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94486"
                           xFract="0.47513143"
                           y3="0.83518"
                           yFract="0.18879274"
                           z3="14.70894"
                           zFract="0.87347465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.09175"
                           xFract="0.89247216"
                           y3="4.27322"
                           yFract="0.96596116"
                           z3="8.5823"
                           zFract="0.50965069"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.2999"
                           xFract="0.03607751"
                           y3="0.83864"
                           yFract="0.18957437"
                           z3="10.6288"
                           zFract="0.6311799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59491"
                           xFract="0.92362117"
                           y3="1.94527"
                           yFract="0.43972877"
                           z3="4.2415"
                           zFract="0.25187693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40538"
                           xFract="0.23267945"
                           y3="2.76079"
                           yFract="0.62407605"
                           z3="6.23335"
                           zFract="0.37016081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17275"
                           xFract="0.47949219"
                           y3="3.94314"
                           yFract="0.89134621"
                           z3="16.8370"
                           zFract="0.99984721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4849"
                           xFract="0.0612826"
                           y3="3.11412"
                           yFract="0.703946"
                           z3="2.24535"
                           zFract="0.1333377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0262"
                           xFract="0.7893934"
                           y3="1.74271"
                           yFract="0.39393999"
                           z3="12.66812"
                           zFract="0.75228274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73673"
                           xFract="0.49979148"
                           y3="3.1459"
                           yFract="0.71113036"
                           z3="14.66474"
                           zFract="0.87084988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.34327"
                           xFract="0.88923754"
                           y3="2.07691"
                           yFract="0.46948591"
                           z3="8.42639"
                           zFract="0.50039214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69126"
                           xFract="0.03695788"
                           y3="3.25633"
                           yFract="0.73609251"
                           z3="10.64491"
                           zFract="0.63213658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2770"
                           xFract="0.41913699"
                           y3="4.18813"
                           yFract="0.94672606"
                           z3="4.23436"
                           zFract="0.25145293"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52861"
                           xFract="0.7405403"
                           y3="0.44028"
                           yFract="0.099526"
                           z3="6.39923"
                           zFract="0.38001142"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.03404"
                           xFract="0.99249683"
                           y3="1.79406"
                           yFract="0.40554787"
                           z3="16.69283"
                           zFract="0.99128583"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68693"
                           xFract="0.62474051"
                           y3="0.87356"
                           yFract="0.19746869"
                           z3="2.04711"
                           zFract="0.12156543"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80397"
                           xFract="0.28495847"
                           y3="3.91371"
                           yFract="0.88469335"
                           z3="12.7378"
                           zFract="0.75642061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55771"
                           xFract="0.99800127"
                           y3="0.93574"
                           yFract="0.21152488"
                           z3="14.63911"
                           zFract="0.86932787"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50235"
                           xFract="0.37853987"
                           y3="4.21926"
                           yFract="0.95376294"
                           z3="8.30567"
                           zFract="0.49322332"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1445"
                           xFract="0.52641384"
                           y3="0.94312"
                           yFract="0.2131926"
                           z3="10.46635"
                           zFract="0.62153298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01827"
                           xFract="0.43013643"
                           y3="2.04198"
                           yFract="0.46158948"
                           z3="4.14686"
                           zFract="0.24625684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.27243"
                           xFract="0.7831968"
                           y3="2.99345"
                           yFract="0.6766694"
                           z3="6.4236"
                           zFract="0.38145861"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.28524"
                           xFract="0.02282847"
                           y3="4.16012"
                           yFract="0.94039396"
                           z3="0.14514"
                           zFract="0.00861898"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.19056"
                           xFract="0.59242176"
                           y3="3.1794"
                           yFract="0.71870313"
                           z3="2.14897"
                           zFract="0.12761428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62321"
                           xFract="0.31153664"
                           y3="1.67692"
                           yFract="0.37906764"
                           z3="12.69349"
                           zFract="0.75378931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23012"
                           xFract="0.98424293"
                           y3="3.11346"
                           yFract="0.70379785"
                           z3="14.7209"
                           zFract="0.87418488"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86375"
                           xFract="0.40993139"
                           y3="2.13085"
                           yFract="0.48167849"
                           z3="8.18836"
                           zFract="0.48625699"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82417"
                           xFract="0.51432088"
                           y3="3.1230"
                           yFract="0.70595384"
                           z3="10.63004"
                           zFract="0.63125354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13s15;s2s4s9s10s17;s2s7s15;s12;s1s4s12s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.543">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30078"
                           xFract="0.94781601"
                           y3="4.40083"
                           yFract="0.99480743"
                           z3="4.08094"
                           zFract="0.24234225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04126"
                           xFract="0.28598305"
                           y3="0.72675"
                           yFract="0.16428195"
                           z3="6.27942"
                           zFract="0.37289663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53031"
                           xFract="0.51340059"
                           y3="1.89179"
                           yFract="0.42763917"
                           z3="16.7148"
                           zFract="0.99259049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.1255"
                           xFract="0.14471304"
                           y3="1.06299"
                           yFract="0.24028875"
                           z3="2.04633"
                           zFract="0.12151912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.73917"
                           xFract="0.77706051"
                           y3="3.86279"
                           yFract="0.87318345"
                           z3="12.62656"
                           zFract="0.74981474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94794"
                           xFract="0.47579429"
                           y3="0.83571"
                           yFract="0.18891254"
                           z3="14.72305"
                           zFract="0.87431255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.08955"
                           xFract="0.89109771"
                           y3="4.26487"
                           yFract="0.96407365"
                           z3="8.59359"
                           zFract="0.51032114"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.31078"
                           xFract="0.03500551"
                           y3="0.8480"
                           yFract="0.1916902"
                           z3="10.6349"
                           zFract="0.63154215"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59575"
                           xFract="0.92240783"
                           y3="1.93308"
                           yFract="0.43697322"
                           z3="4.24296"
                           zFract="0.25196363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.41318"
                           xFract="0.23150287"
                           y3="2.76389"
                           yFract="0.6247768"
                           z3="6.22305"
                           zFract="0.36954916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18012"
                           xFract="0.48158826"
                           y3="3.94892"
                           yFract="0.89265278"
                           z3="16.83624"
                           zFract="0.99980208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49662"
                           xFract="0.05945277"
                           y3="3.11823"
                           yFract="0.70487507"
                           z3="2.23168"
                           zFract="0.13252593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04019"
                           xFract="0.79143818"
                           y3="1.73657"
                           yFract="0.39255204"
                           z3="12.66386"
                           zFract="0.75202976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73018"
                           xFract="0.50018878"
                           y3="3.16076"
                           yFract="0.71448946"
                           z3="14.67059"
                           zFract="0.87119727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.33404"
                           xFract="0.88817546"
                           y3="2.0835"
                           yFract="0.47097558"
                           z3="8.44099"
                           zFract="0.50125915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70124"
                           xFract="0.03546416"
                           y3="3.2604"
                           yFract="0.73701253"
                           z3="10.65206"
                           zFract="0.63256117"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28307"
                           xFract="0.41630193"
                           y3="4.17356"
                           yFract="0.94343251"
                           z3="4.23869"
                           zFract="0.25171007"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52091"
                           xFract="0.73876731"
                           y3="0.43793"
                           yFract="0.09899478"
                           z3="6.38823"
                           zFract="0.3793582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.03787"
                           xFract="0.99466056"
                           y3="1.80657"
                           yFract="0.40837575"
                           z3="16.69432"
                           zFract="0.99137431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68998"
                           xFract="0.62445148"
                           y3="0.86572"
                           yFract="0.19569646"
                           z3="2.03852"
                           zFract="0.12105533"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80857"
                           xFract="0.28450101"
                           y3="3.91763"
                           yFract="0.88557946"
                           z3="12.73486"
                           zFract="0.75624602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56085"
                           xFract="0.9994761"
                           y3="0.94335"
                           yFract="0.21324512"
                           z3="14.62997"
                           zFract="0.8687851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50503"
                           xFract="0.37755182"
                           y3="4.21516"
                           yFract="0.95283614"
                           z3="8.30263"
                           zFract="0.49304279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1366"
                           xFract="0.52688367"
                           y3="0.96096"
                           yFract="0.21722533"
                           z3="10.45945"
                           zFract="0.62112323"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02181"
                           xFract="0.43127588"
                           y3="2.04593"
                           yFract="0.46248238"
                           z3="4.14736"
                           zFract="0.24628653"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.27792"
                           xFract="0.78604039"
                           y3="3.0091"
                           yFract="0.68020708"
                           z3="6.41675"
                           zFract="0.38105183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.27697"
                           xFract="0.02413211"
                           y3="4.15733"
                           yFract="0.93976328"
                           z3="0.15185"
                           zFract="0.00901745"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.19939"
                           xFract="0.59253636"
                           y3="3.16512"
                           yFract="0.71547514"
                           z3="2.15394"
                           zFract="0.12790942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63891"
                           xFract="0.31441461"
                           y3="1.67519"
                           yFract="0.37867657"
                           z3="12.70459"
                           zFract="0.75444847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22683"
                           xFract="0.98360225"
                           y3="3.11349"
                           yFract="0.70380463"
                           z3="14.73324"
                           zFract="0.87491768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86185"
                           xFract="0.4100997"
                           y3="2.13563"
                           yFract="0.48275901"
                           z3="8.17959"
                           zFract="0.48573619"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83307"
                           xFract="0.51421862"
                           y3="3.10668"
                           yFract="0.7022647"
                           z3="10.63773"
                           zFract="0.6317102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13s15;s1s2s4s9s10s17;s2s7s15;s12;s1s4s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.544">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30296"
                           xFract="0.94680735"
                           y3="4.38813"
                           yFract="0.9919366"
                           z3="4.08873"
                           zFract="0.24280485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0340"
                           xFract="0.28443747"
                           y3="0.72565"
                           yFract="0.1640333"
                           z3="6.27805"
                           zFract="0.37281527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52978"
                           xFract="0.51292385"
                           y3="1.88849"
                           yFract="0.4268932"
                           z3="16.70186"
                           zFract="0.99182207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12658"
                           xFract="0.14491316"
                           y3="1.06289"
                           yFract="0.24026614"
                           z3="2.03543"
                           zFract="0.12087183"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75022"
                           xFract="0.77838394"
                           y3="3.85536"
                           yFract="0.8715039"
                           z3="12.62263"
                           zFract="0.74958136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95156"
                           xFract="0.47656851"
                           y3="0.83629"
                           yFract="0.18904365"
                           z3="14.73706"
                           zFract="0.87514452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.08728"
                           xFract="0.88970844"
                           y3="4.25651"
                           yFract="0.96218387"
                           z3="8.6039"
                           zFract="0.51093339"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.32301"
                           xFract="0.0338851"
                           y3="0.85927"
                           yFract="0.19423778"
                           z3="10.64139"
                           zFract="0.63192755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59546"
                           xFract="0.92100945"
                           y3="1.92121"
                           yFract="0.43429001"
                           z3="4.24494"
                           zFract="0.25208122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42075"
                           xFract="0.23036678"
                           y3="2.76695"
                           yFract="0.62546852"
                           z3="6.21308"
                           zFract="0.3689571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18747"
                           xFract="0.48376406"
                           y3="3.95544"
                           yFract="0.89412663"
                           z3="16.83567"
                           zFract="0.99976823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50703"
                           xFract="0.05795173"
                           y3="3.12298"
                           yFract="0.7059488"
                           z3="2.2172"
                           zFract="0.13166605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05525"
                           xFract="0.79363704"
                           y3="1.72994"
                           yFract="0.39105334"
                           z3="12.65923"
                           zFract="0.75175481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7234"
                           xFract="0.50047662"
                           y3="3.17505"
                           yFract="0.71771971"
                           z3="14.67672"
                           zFract="0.8715613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.32543"
                           xFract="0.88713982"
                           y3="2.08925"
                           yFract="0.47227536"
                           z3="8.45577"
                           zFract="0.50213684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71101"
                           xFract="0.03384314"
                           y3="3.26298"
                           yFract="0.73759573"
                           z3="10.65833"
                           zFract="0.63293351"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2891"
                           xFract="0.41351764"
                           y3="4.15937"
                           yFract="0.94022486"
                           z3="4.24268"
                           zFract="0.25194701"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51286"
                           xFract="0.7371315"
                           y3="0.4374"
                           yFract="0.09887498"
                           z3="6.37694"
                           zFract="0.37868775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.04126"
                           xFract="0.99678787"
                           y3="1.81952"
                           yFract="0.4113031"
                           z3="16.69732"
                           zFract="0.99155246"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.69224"
                           xFract="0.62409143"
                           y3="0.85862"
                           yFract="0.19409151"
                           z3="2.03003"
                           zFract="0.12055116"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81223"
                           xFract="0.2842061"
                           y3="3.92136"
                           yFract="0.88642263"
                           z3="12.73135"
                           zFract="0.75603758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54445"
                           xFract="0.00080779"
                           y3="0.95016"
                           yFract="0.2147834"
                           z3="14.62079"
                           zFract="0.86823995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50756"
                           xFract="0.37660217"
                           y3="4.21114"
                           yFract="0.95192742"
                           z3="8.30025"
                           zFract="0.49290146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12931"
                           xFract="0.52749438"
                           y3="0.97899"
                           yFract="0.221301"
                           z3="10.45268"
                           zFract="0.62072121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0261"
                           xFract="0.43255086"
                           y3="2.04978"
                           yFract="0.46335267"
                           z3="4.14914"
                           zFract="0.24639223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28393"
                           xFract="0.78882641"
                           y3="3.02334"
                           yFract="0.68342603"
                           z3="6.40867"
                           zFract="0.380572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.26929"
                           xFract="0.02522643"
                           y3="4.15371"
                           yFract="0.93894498"
                           z3="0.15728"
                           zFract="0.0093399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.20856"
                           xFract="0.59279552"
                           y3="3.15153"
                           yFract="0.71240312"
                           z3="2.15776"
                           zFract="0.12813627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65385"
                           xFract="0.31716076"
                           y3="1.67361"
                           yFract="0.37831942"
                           z3="12.71505"
                           zFract="0.75506962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22326"
                           xFract="0.98287964"
                           y3="3.11328"
                           yFract="0.70375716"
                           z3="14.74613"
                           zFract="0.87568314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.85944"
                           xFract="0.41009583"
                           y3="2.13977"
                           yFract="0.48369486"
                           z3="8.1727"
                           zFract="0.48532704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84136"
                           xFract="0.51400598"
                           y3="3.09044"
                           yFract="0.69859366"
                           z3="10.64398"
                           zFract="0.63208135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s2s4s9s10s17;s2s7s15;s12;s1s4s25;s5s6s8s13s14s21s22;s5s6s13s14s19;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.545">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30523"
                           xFract="0.94561401"
                           y3="4.37364"
                           yFract="0.98866114"
                           z3="4.09753"
                           zFract="0.24332743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02649"
                           xFract="0.28279547"
                           y3="0.72413"
                           yFract="0.1636897"
                           z3="6.27595"
                           zFract="0.37269057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52922"
                           xFract="0.51251132"
                           y3="1.88581"
                           yFract="0.42628739"
                           z3="16.69056"
                           zFract="0.99115103"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.1271"
                           xFract="0.14504435"
                           y3="1.06315"
                           yFract="0.24032492"
                           z3="2.02461"
                           zFract="0.1202293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.76197"
                           xFract="0.77996985"
                           y3="3.84904"
                           yFract="0.87007527"
                           z3="12.61929"
                           zFract="0.74938302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95573"
                           xFract="0.47744701"
                           y3="0.83684"
                           yFract="0.18916798"
                           z3="14.75061"
                           zFract="0.87594918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.08488"
                           xFract="0.88831067"
                           y3="4.2483"
                           yFract="0.960328"
                           z3="8.61318"
                           zFract="0.51148447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3365"
                           xFract="0.03271808"
                           y3="0.87231"
                           yFract="0.19718546"
                           z3="10.64825"
                           zFract="0.63233492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59406"
                           xFract="0.91943898"
                           y3="1.90974"
                           yFract="0.43169722"
                           z3="4.24722"
                           zFract="0.25221661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42797"
                           xFract="0.22928453"
                           y3="2.76988"
                           yFract="0.62613084"
                           z3="6.20361"
                           zFract="0.36839474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19482"
                           xFract="0.48601784"
                           y3="3.96265"
                           yFract="0.89575645"
                           z3="16.83537"
                           zFract="0.99975041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51596"
                           xFract="0.05679241"
                           y3="3.12819"
                           yFract="0.70712652"
                           z3="2.20219"
                           zFract="0.13077469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07129"
                           xFract="0.79597576"
                           y3="1.72285"
                           yFract="0.38945065"
                           z3="12.65434"
                           zFract="0.75146443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7165"
                           xFract="0.50066411"
                           y3="3.18866"
                           yFract="0.72079624"
                           z3="14.68296"
                           zFract="0.87193185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3175"
                           xFract="0.88613219"
                           y3="2.09407"
                           yFract="0.47336492"
                           z3="8.47056"
                           zFract="0.50301513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72045"
                           xFract="0.03213075"
                           y3="3.26418"
                           yFract="0.73786699"
                           z3="10.66367"
                           zFract="0.63325062"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29507"
                           xFract="0.41080274"
                           y3="4.14569"
                           yFract="0.9371325"
                           z3="4.24617"
                           zFract="0.25215426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50448"
                           xFract="0.73564131"
                           y3="0.43873"
                           yFract="0.09917562"
                           z3="6.36552"
                           zFract="0.37800959"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="4.04428"
                           xFract="0.99887554"
                           y3="1.83276"
                           yFract="0.414296"
                           z3="16.70173"
                           zFract="0.99181435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.69374"
                           xFract="0.62366736"
                           y3="0.85227"
                           yFract="0.19265609"
                           z3="2.02176"
                           zFract="0.12006005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81487"
                           xFract="0.28408713"
                           y3="3.92488"
                           yFract="0.88721832"
                           z3="12.72742"
                           zFract="0.7558042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54187"
                           xFract="0.00199215"
                           y3="0.95617"
                           yFract="0.21614196"
                           z3="14.61176"
                           zFract="0.86770372"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50993"
                           xFract="0.3757008"
                           y3="4.20727"
                           yFract="0.9510526"
                           z3="8.29854"
                           zFract="0.49279991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12265"
                           xFract="0.52821939"
                           y3="0.99694"
                           yFract="0.2253586"
                           z3="10.44605"
                           zFract="0.62032749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03107"
                           xFract="0.43392618"
                           y3="2.05334"
                           yFract="0.46415741"
                           z3="4.15223"
                           zFract="0.24657573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.29039"
                           xFract="0.79152082"
                           y3="3.03599"
                           yFract="0.68628556"
                           z3="6.39953"
                           zFract="0.38002923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.26231"
                           xFract="0.02609782"
                           y3="4.14933"
                           yFract="0.93795489"
                           z3="0.16125"
                           zFract="0.00957566"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21793"
                           xFract="0.59318763"
                           y3="3.13877"
                           yFract="0.70951873"
                           z3="2.16033"
                           zFract="0.12828888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66797"
                           xFract="0.31976785"
                           y3="1.67222"
                           yFract="0.37800521"
                           z3="12.72477"
                           zFract="0.75564684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2194"
                           xFract="0.98207877"
                           y3="3.11288"
                           yFract="0.70366674"
                           z3="14.75935"
                           zFract="0.87646819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.85649"
                           xFract="0.40990939"
                           y3="2.14323"
                           yFract="0.48447699"
                           z3="8.16766"
                           zFract="0.48502774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84886"
                           xFract="0.51367486"
                           y3="3.07452"
                           yFract="0.69499494"
                           z3="10.64876"
                           zFract="0.63236521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s7s15;s12;s1s4s25;s5s6s8s13s14s22;s6s13s14s19;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.546">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30759"
                           xFract="0.94425857"
                           y3="4.35756"
                           yFract="0.98502625"
                           z3="4.10716"
                           zFract="0.2438993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01876"
                           xFract="0.28107764"
                           y3="0.72232"
                           yFract="0.16328055"
                           z3="6.27315"
                           zFract="0.37252429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5286"
                           xFract="0.51216841"
                           y3="1.88385"
                           yFract="0.42584433"
                           z3="16.68111"
                           zFract="0.99058985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12701"
                           xFract="0.14509341"
                           y3="1.06374"
                           yFract="0.24045829"
                           z3="2.01412"
                           zFract="0.11960636"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.77434"
                           xFract="0.78180373"
                           y3="3.84384"
                           yFract="0.86889981"
                           z3="12.61663"
                           zFract="0.74922506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96043"
                           xFract="0.47842249"
                           y3="0.83733"
                           yFract="0.18927875"
                           z3="14.76338"
                           zFract="0.87670751"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.08235"
                           xFract="0.88691683"
                           y3="4.24035"
                           yFract="0.9585309"
                           z3="8.62142"
                           zFract="0.51197379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3512"
                           xFract="0.03149615"
                           y3="0.88696"
                           yFract="0.20049709"
                           z3="10.65543"
                           zFract="0.6327613"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59157"
                           xFract="0.91770147"
                           y3="1.89868"
                           yFract="0.4291971"
                           z3="4.24961"
                           zFract="0.25235854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.43476"
                           xFract="0.22826384"
                           y3="2.77261"
                           yFract="0.62674795"
                           z3="6.19484"
                           zFract="0.36787394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20221"
                           xFract="0.48835179"
                           y3="3.9705"
                           yFract="0.89753094"
                           z3="16.83539"
                           zFract="0.9997516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52324"
                           xFract="0.05599001"
                           y3="3.1337"
                           yFract="0.70837205"
                           z3="2.18695"
                           zFract="0.12986968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08824"
                           xFract="0.79844176"
                           y3="1.71531"
                           yFract="0.38774623"
                           z3="12.64926"
                           zFract="0.75116276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70954"
                           xFract="0.50075283"
                           y3="3.2015"
                           yFract="0.72369872"
                           z3="14.68916"
                           zFract="0.87230003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31031"
                           xFract="0.8851564"
                           y3="2.09789"
                           yFract="0.47422843"
                           z3="8.48519"
                           zFract="0.50388392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72945"
                           xFract="0.03036887"
                           y3="3.26418"
                           yFract="0.73786699"
                           z3="10.66805"
                           zFract="0.63351072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30093"
                           xFract="0.40818397"
                           y3="4.13267"
                           yFract="0.93418933"
                           z3="4.24899"
                           zFract="0.25232172"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4958"
                           xFract="0.73430036"
                           y3="0.4419"
                           yFract="0.0998922"
                           z3="6.35412"
                           zFract="0.37733261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06122"
                           xFract="0.00090727"
                           y3="1.84611"
                           yFract="0.41731264"
                           z3="16.70745"
                           zFract="0.99215402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6945"
                           xFract="0.62318207"
                           y3="0.84666"
                           yFract="0.19138795"
                           z3="2.01384"
                           zFract="0.11958973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81639"
                           xFract="0.28415689"
                           y3="3.92813"
                           yFract="0.88795298"
                           z3="12.72321"
                           zFract="0.7555542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53963"
                           xFract="0.00301952"
                           y3="0.96138"
                           yFract="0.21731968"
                           z3="14.60306"
                           zFract="0.86718708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51213"
                           xFract="0.37485645"
                           y3="4.20361"
                           yFract="0.95022526"
                           z3="8.29749"
                           zFract="0.49273756"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11662"
                           xFract="0.52902478"
                           y3="1.01451"
                           yFract="0.22933029"
                           z3="10.43958"
                           zFract="0.61994328"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03665"
                           xFract="0.43536893"
                           y3="2.05644"
                           yFract="0.46485816"
                           z3="4.15661"
                           zFract="0.24683583"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.29718"
                           xFract="0.79408543"
                           y3="3.04692"
                           yFract="0.68875629"
                           z3="6.38948"
                           zFract="0.37943243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25611"
                           xFract="0.02674078"
                           y3="4.14428"
                           yFract="0.93681334"
                           z3="0.16365"
                           zFract="0.00971818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.22737"
                           xFract="0.59370308"
                           y3="3.12698"
                           yFract="0.7068536"
                           z3="2.16157"
                           zFract="0.12836252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68127"
                           xFract="0.32224042"
                           y3="1.67106"
                           yFract="0.377743"
                           z3="12.7337"
                           zFract="0.75617714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21528"
                           xFract="0.98120893"
                           y3="3.11232"
                           yFract="0.70354015"
                           z3="14.7727"
                           zFract="0.87726097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.85301"
                           xFract="0.40953895"
                           y3="2.14598"
                           yFract="0.48509863"
                           z3="8.16439"
                           zFract="0.48483356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85541"
                           xFract="0.51321992"
                           y3="3.05915"
                           yFract="0.69152056"
                           z3="10.65204"
                           zFract="0.63255999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7;;s1s10s12;s2s9;s3s11;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s7s15;s12;s1s4s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.547">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31004"
                           xFract="0.94276703"
                           y3="4.34012"
                           yFract="0.98108395"
                           z3="4.11742"
                           zFract="0.24450858"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01088"
                           xFract="0.2793067"
                           y3="0.7203"
                           yFract="0.16282392"
                           z3="6.26971"
                           zFract="0.37232001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52788"
                           xFract="0.51190313"
                           y3="1.88275"
                           yFract="0.42559568"
                           z3="16.67371"
                           zFract="0.99015041"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12627"
                           xFract="0.14505027"
                           y3="1.06464"
                           yFract="0.24066173"
                           z3="2.0042"
                           zFract="0.11901727"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.78723"
                           xFract="0.78386261"
                           y3="3.83973"
                           yFract="0.86797075"
                           z3="12.61473"
                           zFract="0.74911223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96562"
                           xFract="0.47947694"
                           y3="0.83767"
                           yFract="0.1893556"
                           z3="14.77507"
                           zFract="0.87740171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.07966"
                           xFract="0.88553802"
                           y3="4.23281"
                           yFract="0.95682649"
                           z3="8.62861"
                           zFract="0.51240076"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36699"
                           xFract="0.03022021"
                           y3="0.90302"
                           yFract="0.20412745"
                           z3="10.66286"
                           zFract="0.63320252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58806"
                           xFract="0.91581514"
                           y3="1.88807"
                           yFract="0.42679872"
                           z3="4.25191"
                           zFract="0.25249512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44103"
                           xFract="0.22731331"
                           y3="2.77506"
                           yFract="0.62730177"
                           z3="6.1869"
                           zFract="0.36740243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20965"
                           xFract="0.49076334"
                           y3="3.97895"
                           yFract="0.89944106"
                           z3="16.83578"
                           zFract="0.99977476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52872"
                           xFract="0.05555355"
                           y3="3.13933"
                           yFract="0.70964471"
                           z3="2.17175"
                           zFract="0.12896705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10598"
                           xFract="0.80101608"
                           y3="1.70736"
                           yFract="0.38594914"
                           z3="12.64409"
                           zFract="0.75085574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70262"
                           xFract="0.50075218"
                           y3="3.21348"
                           yFract="0.7264068"
                           z3="14.69514"
                           zFract="0.87265515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3039"
                           xFract="0.88421462"
                           y3="2.10066"
                           yFract="0.47485459"
                           z3="8.49949"
                           zFract="0.50473311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73795"
                           xFract="0.02858732"
                           y3="3.26314"
                           yFract="0.7376319"
                           z3="10.67146"
                           zFract="0.63371322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30669"
                           xFract="0.40567181"
                           y3="4.12042"
                           yFract="0.93142022"
                           z3="4.2510"
                           zFract="0.25244108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48685"
                           xFract="0.73310774"
                           y3="0.44685"
                           yFract="0.10101114"
                           z3="6.34288"
                           zFract="0.37666513"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05882"
                           xFract="0.00288147"
                           y3="1.85942"
                           yFract="0.42032136"
                           z3="16.71435"
                           zFract="0.99256377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.69456"
                           xFract="0.62264565"
                           y3="0.84181"
                           yFract="0.19029161"
                           z3="2.0064"
                           zFract="0.11914791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81671"
                           xFract="0.28442767"
                           y3="3.93108"
                           yFract="0.88861983"
                           z3="12.71886"
                           zFract="0.75529588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53775"
                           xFract="0.00388826"
                           y3="0.96581"
                           yFract="0.21832108"
                           z3="14.59486"
                           zFract="0.86670013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51416"
                           xFract="0.37407702"
                           y3="4.20023"
                           yFract="0.94946121"
                           z3="8.29708"
                           zFract="0.49271321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11121"
                           xFract="0.52987695"
                           y3="1.03142"
                           yFract="0.23315279"
                           z3="10.43331"
                           zFract="0.61957094"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04272"
                           xFract="0.43683978"
                           y3="2.05894"
                           yFract="0.46542329"
                           z3="4.16226"
                           zFract="0.24717135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.30413"
                           xFract="0.79647791"
                           y3="3.05605"
                           yFract="0.69082013"
                           z3="6.37872"
                           zFract="0.37879345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25076"
                           xFract="0.02715405"
                           y3="4.13867"
                           yFract="0.9355452"
                           z3="0.16436"
                           zFract="0.00976034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23672"
                           xFract="0.59432412"
                           y3="3.11628"
                           yFract="0.70443487"
                           z3="2.16146"
                           zFract="0.12835599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69375"
                           xFract="0.3245841"
                           y3="1.67018"
                           yFract="0.37754408"
                           z3="12.74179"
                           zFract="0.75665755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21091"
                           xFract="0.98027545"
                           y3="3.11163"
                           yFract="0.70338418"
                           z3="14.78597"
                           zFract="0.87804899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.84901"
                           xFract="0.40898194"
                           y3="2.14798"
                           yFract="0.48555073"
                           z3="8.16278"
                           zFract="0.48473795"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86087"
                           xFract="0.51264202"
                           y3="3.04458"
                           yFract="0.68822702"
                           z3="10.65385"
                           zFract="0.63266747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s11;s7;;s1s10s12;s2s9;s3s11;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s7s15;s12;s1s4s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.548">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31256"
                           xFract="0.94115922"
                           y3="4.32153"
                           yFract="0.97688168"
                           z3="4.12812"
                           zFract="0.24514398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.00288"
                           xFract="0.27750097"
                           y3="0.71818"
                           yFract="0.1623447"
                           z3="6.26572"
                           zFract="0.37208307"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5270"
                           xFract="0.51171278"
                           y3="1.88259"
                           yFract="0.42555951"
                           z3="16.66851"
                           zFract="0.98984161"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12486"
                           xFract="0.14490761"
                           y3="1.06582"
                           yFract="0.24092847"
                           z3="1.99505"
                           zFract="0.11847391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.80055"
                           xFract="0.78612547"
                           y3="3.83668"
                           yFract="0.8672813"
                           z3="12.61364"
                           zFract="0.7490475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97129"
                           xFract="0.48060614"
                           y3="0.83784"
                           yFract="0.18939403"
                           z3="14.78543"
                           zFract="0.87801692"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.07681"
                           xFract="0.88418552"
                           y3="4.22578"
                           yFract="0.95523736"
                           z3="8.63476"
                           zFract="0.51276597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38379"
                           xFract="0.02887878"
                           y3="0.92025"
                           yFract="0.20802228"
                           z3="10.67046"
                           zFract="0.63365384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5836"
                           xFract="0.91379256"
                           y3="1.8779"
                           yFract="0.42449979"
                           z3="4.25392"
                           zFract="0.25261448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44666"
                           xFract="0.2264485"
                           y3="2.77716"
                           yFract="0.62777648"
                           z3="6.17996"
                           zFract="0.36699031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21718"
                           xFract="0.49325241"
                           y3="3.98793"
                           yFract="0.90147099"
                           z3="16.83659"
                           zFract="0.99982286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53226"
                           xFract="0.05549688"
                           y3="3.14496"
                           yFract="0.71091737"
                           z3="2.15684"
                           zFract="0.12808163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12442"
                           xFract="0.80368562"
                           y3="1.69904"
                           yFract="0.38406841"
                           z3="12.63889"
                           zFract="0.75054694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69582"
                           xFract="0.50066539"
                           y3="3.22449"
                           yFract="0.72889561"
                           z3="14.70076"
                           zFract="0.87298889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29831"
                           xFract="0.88331018"
                           y3="2.10234"
                           yFract="0.47523435"
                           z3="8.5133"
                           zFract="0.5055532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74587"
                           xFract="0.02682664"
                           y3="3.26128"
                           yFract="0.73721144"
                           z3="10.67388"
                           zFract="0.63385693"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3123"
                           xFract="0.40328621"
                           y3="4.10903"
                           yFract="0.92884551"
                           z3="4.25204"
                           zFract="0.25250284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47768"
                           xFract="0.73206306"
                           y3="0.45349"
                           yFract="0.10251211"
                           z3="6.33192"
                           zFract="0.37601429"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05665"
                           xFract="0.00478916"
                           y3="1.87254"
                           yFract="0.42328714"
                           z3="16.72231"
                           zFract="0.99303647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.69395"
                           xFract="0.62206283"
                           y3="0.83771"
                           yFract="0.18936481"
                           z3="1.99952"
                           zFract="0.11873935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81576"
                           xFract="0.28490865"
                           y3="3.93369"
                           yFract="0.88920982"
                           z3="12.71446"
                           zFract="0.75503459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53625"
                           xFract="0.00459558"
                           y3="0.96947"
                           yFract="0.21914842"
                           z3="14.58734"
                           zFract="0.86625356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51602"
                           xFract="0.37336817"
                           y3="4.19718"
                           yFract="0.94877176"
                           z3="8.29729"
                           zFract="0.49272568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10639"
                           xFract="0.5307395"
                           y3="1.0474"
                           yFract="0.23676507"
                           z3="10.42725"
                           zFract="0.61921107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04922"
                           xFract="0.43831344"
                           y3="2.06072"
                           yFract="0.46582566"
                           z3="4.16911"
                           zFract="0.24757813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31109"
                           xFract="0.79865874"
                           y3="3.06329"
                           yFract="0.69245673"
                           z3="6.36743"
                           zFract="0.37812301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24633"
                           xFract="0.02733975"
                           y3="4.13264"
                           yFract="0.93418212"
                           z3="0.1633"
                           zFract="0.0096974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.24586"
                           xFract="0.59503628"
                           y3="3.10675"
                           yFract="0.70228062"
                           z3="2.1600"
                           zFract="0.12826929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70547"
                           xFract="0.32681743"
                           y3="1.66964"
                           yFract="0.37742201"
                           z3="12.7490"
                           zFract="0.75708571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20631"
                           xFract="0.97928451"
                           y3="3.11083"
                           yFract="0.70320333"
                           z3="14.79897"
                           zFract="0.87882098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.84451"
                           xFract="0.40824115"
                           y3="2.14922"
                           yFract="0.48583103"
                           z3="8.16273"
                           zFract="0.48473498"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86511"
                           xFract="0.51194283"
                           y3="3.03105"
                           yFract="0.68516856"
                           z3="10.65424"
                           zFract="0.63269063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s11;s7;;s1s10s12;s2s9;s3s11;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s7s15;s12;s1s4s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.549">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31513"
                           xFract="0.93945835"
                           y3="4.30203"
                           yFract="0.97247371"
                           z3="4.13907"
                           zFract="0.24579424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99482"
                           xFract="0.27568462"
                           y3="0.71607"
                           yFract="0.16186773"
                           z3="6.26124"
                           zFract="0.37181703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52594"
                           xFract="0.51160134"
                           y3="1.88344"
                           yFract="0.42575165"
                           z3="16.66563"
                           zFract="0.98967059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.12275"
                           xFract="0.14465617"
                           y3="1.06725"
                           yFract="0.24125172"
                           z3="1.98683"
                           zFract="0.11798577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8142"
                           xFract="0.78856483"
                           y3="3.83462"
                           yFract="0.86681564"
                           z3="12.61339"
                           zFract="0.74903265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97737"
                           xFract="0.481793"
                           y3="0.83781"
                           yFract="0.18938725"
                           z3="14.79424"
                           zFract="0.8785401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.07378"
                           xFract="0.88286899"
                           y3="4.21938"
                           yFract="0.95379064"
                           z3="8.63993"
                           zFract="0.51307299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40148"
                           xFract="0.02746937"
                           y3="0.93842"
                           yFract="0.2121296"
                           z3="10.67813"
                           zFract="0.63410931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57828"
                           xFract="0.91165023"
                           y3="1.86816"
                           yFract="0.42229806"
                           z3="4.25549"
                           zFract="0.25270772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45157"
                           xFract="0.22568057"
                           y3="2.77887"
                           yFract="0.62816302"
                           z3="6.17414"
                           zFract="0.36664469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2248"
                           xFract="0.49581449"
                           y3="3.9974"
                           yFract="0.90361168"
                           z3="16.83783"
                           zFract="0.9998965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53375"
                           xFract="0.0558257"
                           y3="3.15045"
                           yFract="0.71215838"
                           z3="2.14246"
                           zFract="0.12722769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14341"
                           xFract="0.80642665"
                           y3="1.6904"
                           yFract="0.38211535"
                           z3="12.63374"
                           zFract="0.75024112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6892"
                           xFract="0.50049289"
                           y3="3.23443"
                           yFract="0.73114254"
                           z3="14.70589"
                           zFract="0.87329353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29359"
                           xFract="0.88245173"
                           y3="2.10292"
                           yFract="0.47536546"
                           z3="8.52647"
                           zFract="0.50633529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75318"
                           xFract="0.0251153"
                           y3="3.2588"
                           yFract="0.73665084"
                           z3="10.67533"
                           zFract="0.63394304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31774"
                           xFract="0.40104127"
                           y3="4.09859"
                           yFract="0.92648555"
                           z3="4.2520"
                           zFract="0.25250047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46834"
                           xFract="0.73116143"
                           y3="0.46169"
                           yFract="0.10436572"
                           z3="6.32136"
                           zFract="0.37538719"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05465"
                           xFract="0.00662968"
                           y3="1.88536"
                           yFract="0.4261851"
                           z3="16.73123"
                           zFract="0.99356617"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6927"
                           xFract="0.62144062"
                           y3="0.83437"
                           yFract="0.1886098"
                           z3="1.99334"
                           zFract="0.11837236"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.81349"
                           xFract="0.28560508"
                           y3="3.93592"
                           yFract="0.88971391"
                           z3="12.71012"
                           zFract="0.75477686"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53514"
                           xFract="0.00514404"
                           y3="0.9724"
                           yFract="0.21981075"
                           z3="14.58064"
                           zFract="0.86585569"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51773"
                           xFract="0.37272938"
                           y3="4.19449"
                           yFract="0.94816368"
                           z3="8.29809"
                           zFract="0.49277319"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10213"
                           xFract="0.53157492"
                           y3="1.06217"
                           yFract="0.24010382"
                           z3="10.42146"
                           zFract="0.61886724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05603"
                           xFract="0.43975623"
                           y3="2.06169"
                           yFract="0.46604493"
                           z3="4.17706"
                           zFract="0.24805023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31787"
                           xFract="0.80058958"
                           y3="3.06863"
                           yFract="0.69366384"
                           z3="6.3558"
                           zFract="0.37743238"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24289"
                           xFract="0.02729999"
                           y3="4.12633"
                           yFract="0.93275575"
                           z3="0.16041"
                           zFract="0.00952578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25469"
                           xFract="0.59582451"
                           y3="3.09843"
                           yFract="0.70039989"
                           z3="2.15722"
                           zFract="0.1281042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71647"
                           xFract="0.32895276"
                           y3="1.66948"
                           yFract="0.37738585"
                           z3="12.75531"
                           zFract="0.75746042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20149"
                           xFract="0.97824033"
                           y3="3.10994"
                           yFract="0.70300215"
                           z3="14.81152"
                           zFract="0.87956625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.83954"
                           xFract="0.40731793"
                           y3="2.14966"
                           yFract="0.48593049"
                           z3="8.16411"
                           zFract="0.48481693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86805"
                           xFract="0.51113721"
                           y3="3.01883"
                           yFract="0.68240623"
                           z3="10.65328"
                           zFract="0.63263362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s11;s7;s8;s1s10s12;s2s9;s3s11;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s15;s12;s1s4s20s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.550">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31774"
                           xFract="0.93768732"
                           y3="4.28184"
                           yFract="0.96790976"
                           z3="4.15008"
                           zFract="0.24644806"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98674"
                           xFract="0.27387227"
                           y3="0.71403"
                           yFract="0.16140659"
                           z3="6.25639"
                           zFract="0.37152902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52465"
                           xFract="0.51156468"
                           y3="1.88535"
                           yFract="0.4261834"
                           z3="16.66512"
                           zFract="0.9896403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11993"
                           xFract="0.14428948"
                           y3="1.06889"
                           yFract="0.24162244"
                           z3="1.97967"
                           zFract="0.11756058"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8281"
                           xFract="0.79115824"
                           y3="3.83349"
                           yFract="0.86656021"
                           z3="12.61396"
                           zFract="0.7490665"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98381"
                           xFract="0.48302773"
                           y3="0.83758"
                           yFract="0.18933526"
                           z3="14.80135"
                           zFract="0.87896232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.07058"
                           xFract="0.88159943"
                           y3="4.21369"
                           yFract="0.95250441"
                           z3="8.64414"
                           zFract="0.51332299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41996"
                           xFract="0.02598329"
                           y3="0.95728"
                           yFract="0.2163929"
                           z3="10.68578"
                           zFract="0.6345636"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57221"
                           xFract="0.90940854"
                           y3="1.85884"
                           yFract="0.42019127"
                           z3="4.25648"
                           zFract="0.25276651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45567"
                           xFract="0.22502148"
                           y3="2.78014"
                           yFract="0.6284501"
                           z3="6.16954"
                           zFract="0.36637152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23254"
                           xFract="0.49844979"
                           y3="4.00731"
                           yFract="0.90585184"
                           z3="16.83952"
                           zFract="0.99999686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5331"
                           xFract="0.05654633"
                           y3="3.1557"
                           yFract="0.71334515"
                           z3="2.12881"
                           zFract="0.1264171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16283"
                           xFract="0.80922135"
                           y3="1.68149"
                           yFract="0.38010125"
                           z3="12.6287"
                           zFract="0.74994182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68283"
                           xFract="0.50024049"
                           y3="3.24323"
                           yFract="0.73313178"
                           z3="14.71042"
                           zFract="0.87356254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28975"
                           xFract="0.88163896"
                           y3="2.10238"
                           yFract="0.47524339"
                           z3="8.53885"
                           zFract="0.50707046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75984"
                           xFract="0.02348599"
                           y3="3.25592"
                           yFract="0.73599981"
                           z3="10.67585"
                           zFract="0.63397392"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32297"
                           xFract="0.39894933"
                           y3="4.08914"
                           yFract="0.92434938"
                           z3="4.25077"
                           zFract="0.25242742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45888"
                           xFract="0.73039679"
                           y3="0.47131"
                           yFract="0.10654031"
                           z3="6.31131"
                           zFract="0.37479038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05277"
                           xFract="0.00839696"
                           y3="1.89774"
                           yFract="0.42898359"
                           z3="16.74097"
                           zFract="0.99414457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.69085"
                           xFract="0.62078911"
                           y3="0.83181"
                           yFract="0.18803111"
                           z3="1.98793"
                           zFract="0.11805109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80986"
                           xFract="0.28652367"
                           y3="3.93776"
                           yFract="0.89012984"
                           z3="12.70589"
                           zFract="0.75452567"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53443"
                           xFract="0.00553508"
                           y3="0.97463"
                           yFract="0.22031484"
                           z3="14.57492"
                           zFract="0.86551601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51929"
                           xFract="0.37216629"
                           y3="4.19221"
                           yFract="0.94764829"
                           z3="8.29943"
                           zFract="0.49285276"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0984"
                           xFract="0.53234796"
                           y3="1.07547"
                           yFract="0.24311029"
                           z3="10.41596"
                           zFract="0.61854063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06305"
                           xFract="0.4411418"
                           y3="2.06179"
                           yFract="0.46606754"
                           z3="4.18598"
                           zFract="0.24857994"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.32428"
                           xFract="0.80222985"
                           y3="3.07204"
                           yFract="0.69443467"
                           z3="6.34402"
                           zFract="0.37673283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24048"
                           xFract="0.02704616"
                           y3="4.11991"
                           yFract="0.93130451"
                           z3="0.15567"
                           zFract="0.0092443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26312"
                           xFract="0.59667346"
                           y3="3.09134"
                           yFract="0.69879719"
                           z3="2.15321"
                           zFract="0.12786607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72684"
                           xFract="0.3310111"
                           y3="1.66973"
                           yFract="0.37744236"
                           z3="12.7607"
                           zFract="0.7577805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19648"
                           xFract="0.97714992"
                           y3="3.10897"
                           yFract="0.70278288"
                           z3="14.82344"
                           zFract="0.88027411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.83413"
                           xFract="0.40621589"
                           y3="2.14928"
                           yFract="0.48584459"
                           z3="8.1668"
                           zFract="0.48497667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8696"
                           xFract="0.51023354"
                           y3="3.00815"
                           yFract="0.67999202"
                           z3="10.65109"
                           zFract="0.63250357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s11;s7;s8;s1s10s12;s2s9;s3s11;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s15;s12;s1s4s20s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.551">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32033"
                           xFract="0.93585699"
                           y3="4.26116"
                           yFract="0.96323505"
                           z3="4.16098"
                           zFract="0.24709534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97867"
                           xFract="0.27207883"
                           y3="0.71214"
                           yFract="0.16097935"
                           z3="6.25127"
                           zFract="0.37122497"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5231"
                           xFract="0.51159693"
                           y3="1.88832"
                           yFract="0.42685477"
                           z3="16.66698"
                           zFract="0.98975075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11641"
                           xFract="0.14380157"
                           y3="1.07067"
                           yFract="0.24202481"
                           z3="1.97368"
                           zFract="0.11720487"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84217"
                           xFract="0.79387761"
                           y3="3.83318"
                           yFract="0.86649014"
                           z3="12.61534"
                           zFract="0.74914845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99055"
                           xFract="0.4843031"
                           y3="0.83719"
                           yFract="0.18924711"
                           z3="14.80667"
                           zFract="0.87927824"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.0672"
                           xFract="0.88038392"
                           y3="4.20879"
                           yFract="0.95139677"
                           z3="8.64743"
                           zFract="0.51351837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43909"
                           xFract="0.02442196"
                           y3="0.9766"
                           yFract="0.22076018"
                           z3="10.6933"
                           zFract="0.63501017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5655"
                           xFract="0.90708678"
                           y3="1.84992"
                           yFract="0.41817491"
                           z3="4.25674"
                           zFract="0.25278195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45888"
                           xFract="0.22448462"
                           y3="2.78095"
                           yFract="0.6286332"
                           z3="6.16624"
                           zFract="0.36617556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2404"
                           xFract="0.50115266"
                           y3="4.01761"
                           yFract="0.90818016"
                           z3="0.00207"
                           zFract="0.00012292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53025"
                           xFract="0.0576626"
                           y3="3.16064"
                           yFract="0.71446183"
                           z3="2.11608"
                           zFract="0.12566114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18255"
                           xFract="0.8120533"
                           y3="1.67239"
                           yFract="0.3780442"
                           z3="12.62384"
                           zFract="0.74965322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67676"
                           xFract="0.49990667"
                           y3="3.25079"
                           yFract="0.73484071"
                           z3="14.71427"
                           zFract="0.87379116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28682"
                           xFract="0.88087887"
                           y3="2.10073"
                           yFract="0.47487041"
                           z3="8.5503"
                           zFract="0.50775041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76585"
                           xFract="0.02196359"
                           y3="3.25286"
                           yFract="0.7353081"
                           z3="10.67548"
                           zFract="0.63395195"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32796"
                           xFract="0.39701966"
                           y3="4.08071"
                           yFract="0.92244377"
                           z3="4.24827"
                           zFract="0.25227896"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44936"
                           xFract="0.72976396"
                           y3="0.4822"
                           yFract="0.10900199"
                           z3="6.30188"
                           zFract="0.37423039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05095"
                           xFract="0.0100926"
                           y3="1.90959"
                           yFract="0.43166228"
                           z3="16.75143"
                           zFract="0.99476573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68842"
                           xFract="0.62011109"
                           y3="0.83002"
                           yFract="0.18762648"
                           z3="1.9834"
                           zFract="0.11778208"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.80484"
                           xFract="0.28766464"
                           y3="3.93916"
                           yFract="0.89044631"
                           z3="12.70184"
                           zFract="0.75428516"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5341"
                           xFract="0.005776"
                           y3="0.97619"
                           yFract="0.22066748"
                           z3="14.57031"
                           zFract="0.86524225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52072"
                           xFract="0.37167611"
                           y3="4.19035"
                           yFract="0.94722784"
                           z3="8.30126"
                           zFract="0.49296143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09515"
                           xFract="0.53302281"
                           y3="1.08707"
                           yFract="0.24573246"
                           z3="10.4108"
                           zFract="0.61823421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07018"
                           xFract="0.44244379"
                           y3="2.06096"
                           yFract="0.46587992"
                           z3="4.19576"
                           zFract="0.24916071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33012"
                           xFract="0.80354152"
                           y3="3.07353"
                           yFract="0.69477148"
                           z3="6.33227"
                           zFract="0.37603507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23913"
                           xFract="0.02659048"
                           y3="4.11354"
                           yFract="0.92986457"
                           z3="0.1491"
                           zFract="0.00885414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27107"
                           xFract="0.59757086"
                           y3="3.08551"
                           yFract="0.69747933"
                           z3="2.14805"
                           zFract="0.12755965"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73664"
                           xFract="0.33300871"
                           y3="1.67043"
                           yFract="0.3776006"
                           z3="12.76516"
                           zFract="0.75804535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19131"
                           xFract="0.97601801"
                           y3="3.10791"
                           yFract="0.70254327"
                           z3="14.83456"
                           zFract="0.88093446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.82832"
                           xFract="0.40494174"
                           y3="2.14807"
                           yFract="0.48557107"
                           z3="8.17068"
                           zFract="0.48520708"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8697"
                           xFract="0.50924719"
                           y3="2.99925"
                           yFract="0.67798018"
                           z3="10.64775"
                           zFract="0.63230523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.552">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32288"
                           xFract="0.93398831"
                           y3="4.24021"
                           yFract="0.95849931"
                           z3="4.17158"
                           zFract="0.24772481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97064"
                           xFract="0.2703147"
                           y3="0.71044"
                           yFract="0.16059506"
                           z3="6.24598"
                           zFract="0.37091083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52128"
                           xFract="0.51169387"
                           y3="1.89233"
                           yFract="0.42776123"
                           z3="16.67117"
                           zFract="0.98999957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.11218"
                           xFract="0.14318258"
                           y3="1.07252"
                           yFract="0.242443"
                           z3="1.96892"
                           zFract="0.11692221"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85634"
                           xFract="0.79669907"
                           y3="3.8336"
                           yFract="0.86658508"
                           z3="12.61748"
                           zFract="0.74927553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99749"
                           xFract="0.48560633"
                           y3="0.8367"
                           yFract="0.18913634"
                           z3="14.81017"
                           zFract="0.87948608"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.06366"
                           xFract="0.87923203"
                           y3="4.20473"
                           yFract="0.950479"
                           z3="8.64986"
                           zFract="0.51366267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45876"
                           xFract="0.02277864"
                           y3="0.99613"
                           yFract="0.22517493"
                           z3="10.70057"
                           zFract="0.63544189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55828"
                           xFract="0.90470812"
                           y3="1.84138"
                           yFract="0.41624444"
                           z3="4.25617"
                           zFract="0.2527481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46111"
                           xFract="0.22408763"
                           y3="2.7813"
                           yFract="0.62871232"
                           z3="6.16428"
                           zFract="0.36605917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2484"
                           xFract="0.50392362"
                           y3="4.02827"
                           yFract="0.91058985"
                           z3="0.00462"
                           zFract="0.00027435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52518"
                           xFract="0.05917052"
                           y3="3.1652"
                           yFract="0.71549262"
                           z3="2.10439"
                           zFract="0.12496695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20242"
                           xFract="0.81489993"
                           y3="1.66316"
                           yFract="0.37595776"
                           z3="12.61923"
                           zFract="0.74937946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67106"
                           xFract="0.49949383"
                           y3="3.25701"
                           yFract="0.73624674"
                           z3="14.71737"
                           zFract="0.87397525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28481"
                           xFract="0.8801757"
                           y3="2.09799"
                           yFract="0.47425103"
                           z3="8.56068"
                           zFract="0.50836681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7712"
                           xFract="0.02057152"
                           y3="3.24981"
                           yFract="0.73461864"
                           z3="10.67428"
                           zFract="0.63388068"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33269"
                           xFract="0.39525505"
                           y3="4.07329"
                           yFract="0.92076648"
                           z3="4.24445"
                           zFract="0.25205212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43984"
                           xFract="0.72925432"
                           y3="0.49418"
                           yFract="0.11171007"
                           z3="6.29315"
                           zFract="0.37371197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04914"
                           xFract="0.01171847"
                           y3="1.92084"
                           yFract="0.43420535"
                           z3="16.76247"
                           zFract="0.99542133"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68543"
                           xFract="0.61941386"
                           y3="0.82903"
                           yFract="0.18740269"
                           z3="1.97982"
                           zFract="0.11756949"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7984"
                           xFract="0.28903387"
                           y3="3.94012"
                           yFract="0.89066332"
                           z3="12.69798"
                           zFract="0.75405594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53411"
                           xFract="0.00587916"
                           y3="0.97712"
                           yFract="0.2208777"
                           z3="14.56692"
                           zFract="0.86504094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52204"
                           xFract="0.37125608"
                           y3="4.18892"
                           yFract="0.94690459"
                           z3="8.30355"
                           zFract="0.49309742"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09232"
                           xFract="0.53356514"
                           y3="1.09677"
                           yFract="0.24792515"
                           z3="10.40604"
                           zFract="0.61795154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07732"
                           xFract="0.44364263"
                           y3="2.0592"
                           yFract="0.46548207"
                           z3="4.20622"
                           zFract="0.24978187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33522"
                           xFract="0.80449245"
                           y3="3.07311"
                           yFract="0.69467654"
                           z3="6.32075"
                           zFract="0.37535097"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23888"
                           xFract="0.02594657"
                           y3="4.10741"
                           yFract="0.92847888"
                           z3="0.14076"
                           zFract="0.00835888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27848"
                           xFract="0.59850269"
                           y3="3.08092"
                           yFract="0.69644176"
                           z3="2.14188"
                           zFract="0.12719325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74597"
                           xFract="0.3349663"
                           y3="1.67159"
                           yFract="0.37786282"
                           z3="12.7687"
                           zFract="0.75825557"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1860"
                           xFract="0.97484852"
                           y3="3.10676"
                           yFract="0.70228331"
                           z3="14.84473"
                           zFract="0.88153839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.82212"
                           xFract="0.40349516"
                           y3="2.14601"
                           yFract="0.4851054"
                           z3="8.17564"
                           zFract="0.48550162"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86832"
                           xFract="0.50819717"
                           y3="2.99235"
                           yFract="0.67642043"
                           z3="10.64339"
                           zFract="0.63204631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.553">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32534"
                           xFract="0.93209072"
                           y3="4.21916"
                           yFract="0.95374096"
                           z3="4.18173"
                           zFract="0.24832756"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96266"
                           xFract="0.26858748"
                           y3="0.70898"
                           yFract="0.16026503"
                           z3="6.24063"
                           zFract="0.37059313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51919"
                           xFract="0.51184871"
                           y3="1.89732"
                           yFract="0.42888922"
                           z3="16.67759"
                           zFract="0.99038082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.10727"
                           xFract="0.1424316"
                           y3="1.07438"
                           yFract="0.24286345"
                           z3="1.96543"
                           zFract="0.11671496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87058"
                           xFract="0.79960657"
                           y3="3.83466"
                           yFract="0.8668247"
                           z3="12.62033"
                           zFract="0.74944478"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00456"
                           xFract="0.48693048"
                           y3="0.83617"
                           yFract="0.18901654"
                           z3="14.81187"
                           zFract="0.87958703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.05995"
                           xFract="0.87814746"
                           y3="4.20156"
                           yFract="0.94976243"
                           z3="8.65146"
                           zFract="0.51375769"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47882"
                           xFract="0.02105898"
                           y3="1.01566"
                           yFract="0.22958968"
                           z3="10.70746"
                           zFract="0.63585104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5507"
                           xFract="0.90229968"
                           y3="1.8332"
                           yFract="0.41439535"
                           z3="4.25468"
                           zFract="0.25265961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46231"
                           xFract="0.22383915"
                           y3="2.78118"
                           yFract="0.6286852"
                           z3="6.1637"
                           zFract="0.36602472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.25652"
                           xFract="0.50675651"
                           y3="4.03927"
                           yFract="0.9130764"
                           z3="0.00754"
                           zFract="0.00044775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51788"
                           xFract="0.06107205"
                           y3="3.16938"
                           yFract="0.71643751"
                           z3="2.09388"
                           zFract="0.12434282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2223"
                           xFract="0.81774399"
                           y3="1.65389"
                           yFract="0.37386228"
                           z3="12.61494"
                           zFract="0.7491247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66575"
                           xFract="0.4989991"
                           y3="3.26183"
                           yFract="0.7373363"
                           z3="14.71968"
                           zFract="0.87411243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28373"
                           xFract="0.87953365"
                           y3="2.09418"
                           yFract="0.47338978"
                           z3="8.56985"
                           zFract="0.50891136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.77592"
                           xFract="0.01932652"
                           y3="3.24697"
                           yFract="0.73397666"
                           z3="10.6723"
                           zFract="0.6337631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33711"
                           xFract="0.39366528"
                           y3="4.06688"
                           yFract="0.9193175"
                           z3="4.23928"
                           zFract="0.2517451"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43037"
                           xFract="0.72886071"
                           y3="0.5071"
                           yFract="0.11463063"
                           z3="6.28522"
                           zFract="0.37324106"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0473"
                           xFract="0.01327222"
                           y3="1.9314"
                           yFract="0.43659243"
                           z3="16.7740"
                           zFract="0.99610602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.68191"
                           xFract="0.61870442"
                           y3="0.82885"
                           yFract="0.187362"
                           z3="1.97727"
                           zFract="0.11741806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.79053"
                           xFract="0.29063106"
                           y3="3.94062"
                           yFract="0.89077635"
                           z3="12.69434"
                           zFract="0.75383978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53445"
                           xFract="0.00585216"
                           y3="0.97747"
                           yFract="0.22095682"
                           z3="14.56484"
                           zFract="0.86491742"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52327"
                           xFract="0.37090565"
                           y3="4.18795"
                           yFract="0.94668532"
                           z3="8.30625"
                           zFract="0.49325776"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08985"
                           xFract="0.53394285"
                           y3="1.10439"
                           yFract="0.24964765"
                           z3="10.40171"
                           zFract="0.61769441"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08436"
                           xFract="0.44471338"
                           y3="2.05648"
                           yFract="0.46486722"
                           z3="4.21721"
                           zFract="0.2504345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3394"
                           xFract="0.80505192"
                           y3="3.07082"
                           yFract="0.69415889"
                           z3="6.30965"
                           zFract="0.37469181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23974"
                           xFract="0.02513171"
                           y3="4.10169"
                           yFract="0.92718588"
                           z3="0.13074"
                           zFract="0.00776385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28533"
                           xFract="0.59946165"
                           y3="3.07754"
                           yFract="0.69567771"
                           z3="2.13481"
                           zFract="0.12677341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75489"
                           xFract="0.33689902"
                           y3="1.67324"
                           yFract="0.3782358"
                           z3="12.7713"
                           zFract="0.75840997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1806"
                           xFract="0.97364784"
                           y3="3.10549"
                           yFract="0.70199622"
                           z3="14.85378"
                           zFract="0.88207582"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.81559"
                           xFract="0.40188566"
                           y3="2.14308"
                           yFract="0.48444307"
                           z3="8.18159"
                           zFract="0.48585496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86543"
                           xFract="0.50709906"
                           y3="2.98764"
                           yFract="0.67535574"
                           z3="10.63813"
                           zFract="0.63173396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s9s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.554">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32766"
                           xFract="0.93017702"
                           y3="4.19821"
                           yFract="0.94900522"
                           z3="4.19125"
                           zFract="0.24889289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95475"
                           xFract="0.26690222"
                           y3="0.70777"
                           yFract="0.15999151"
                           z3="6.23534"
                           zFract="0.37027899"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51683"
                           xFract="0.51205017"
                           y3="1.90319"
                           yFract="0.43021613"
                           z3="16.68609"
                           zFract="0.99088558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.10171"
                           xFract="0.14154321"
                           y3="1.07615"
                           yFract="0.24326356"
                           z3="1.96325"
                           zFract="0.1165855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88484"
                           xFract="0.80257788"
                           y3="3.83625"
                           yFract="0.86718412"
                           z3="12.62382"
                           zFract="0.74965203"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01165"
                           xFract="0.48826646"
                           y3="0.83571"
                           yFract="0.18891256"
                           z3="14.81185"
                           zFract="0.87958585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.0561"
                           xFract="0.87713607"
                           y3="4.19928"
                           yFract="0.94924703"
                           z3="8.65226"
                           zFract="0.51380519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49913"
                           xFract="0.01926212"
                           y3="1.03494"
                           yFract="0.23394791"
                           z3="10.71386"
                           zFract="0.6362311"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5429"
                           xFract="0.8998866"
                           y3="1.82536"
                           yFract="0.41262312"
                           z3="4.25218"
                           zFract="0.25251115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46243"
                           xFract="0.22375462"
                           y3="2.78064"
                           yFract="0.62856313"
                           z3="6.16446"
                           zFract="0.36606985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26476"
                           xFract="0.5096468"
                           y3="4.05057"
                           yFract="0.91563076"
                           z3="0.01077"
                           zFract="0.00063956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50839"
                           xFract="0.06335822"
                           y3="3.17317"
                           yFract="0.71729424"
                           z3="2.08462"
                           zFract="0.12379293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24201"
                           xFract="0.82056042"
                           y3="1.64467"
                           yFract="0.37177811"
                           z3="12.61106"
                           zFract="0.74889429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66088"
                           xFract="0.4984221"
                           y3="3.26516"
                           yFract="0.73808905"
                           z3="14.72119"
                           zFract="0.8742021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28359"
                           xFract="0.87895807"
                           y3="2.08933"
                           yFract="0.47229344"
                           z3="8.57771"
                           zFract="0.50937812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78003"
                           xFract="0.01824615"
                           y3="3.24453"
                           yFract="0.7334251"
                           z3="10.66962"
                           zFract="0.63360396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34118"
                           xFract="0.3922514"
                           y3="4.06142"
                           yFract="0.91808327"
                           z3="4.23276"
                           zFract="0.25135792"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4210"
                           xFract="0.72857031"
                           y3="0.52076"
                           yFract="0.11771847"
                           z3="6.27813"
                           zFract="0.37282003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04539"
                           xFract="0.01475491"
                           y3="1.94121"
                           yFract="0.43880998"
                           z3="16.78588"
                           zFract="0.9968115"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.67786"
                           xFract="0.6179873"
                           y3="0.82952"
                           yFract="0.18751346"
                           z3="1.97582"
                           zFract="0.11733195"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.78123"
                           xFract="0.29245393"
                           y3="3.94064"
                           yFract="0.89078087"
                           z3="12.69092"
                           zFract="0.75363669"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53506"
                           xFract="0.00570901"
                           y3="0.97726"
                           yFract="0.22090935"
                           z3="14.56417"
                           zFract="0.86487764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52442"
                           xFract="0.37062062"
                           y3="4.18742"
                           yFract="0.94656551"
                           z3="8.30931"
                           zFract="0.49343947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08764"
                           xFract="0.53412168"
                           y3="1.1098"
                           yFract="0.25087057"
                           z3="10.39786"
                           zFract="0.61746578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09118"
                           xFract="0.44563596"
                           y3="2.05283"
                           yFract="0.46404214"
                           z3="4.22855"
                           zFract="0.25110791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.34252"
                           xFract="0.80519478"
                           y3="3.06668"
                           yFract="0.69322304"
                           z3="6.29917"
                           zFract="0.37406946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.2417"
                           xFract="0.02417159"
                           y3="4.09659"
                           yFract="0.92603302"
                           z3="0.11922"
                           zFract="0.00707975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29161"
                           xFract="0.60044353"
                           y3="3.07535"
                           yFract="0.69518266"
                           z3="2.12699"
                           zFract="0.12630902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76349"
                           xFract="0.33882334"
                           y3="1.67537"
                           yFract="0.37871729"
                           z3="12.77299"
                           zFract="0.75851033"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17513"
                           xFract="0.97241764"
                           y3="3.10408"
                           yFract="0.70167749"
                           z3="14.86156"
                           zFract="0.88253782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.80875"
                           xFract="0.400116"
                           y3="2.13927"
                           yFract="0.48358182"
                           z3="8.18843"
                           zFract="0.48626114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86105"
                           xFract="0.50597487"
                           y3="2.98528"
                           yFract="0.67482226"
                           z3="10.63208"
                           zFract="0.63137468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s9s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s13s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.555">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3298"
                           xFract="0.92825859"
                           y3="4.17753"
                           yFract="0.94433051"
                           z3="4.19997"
                           zFract="0.24941072"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.94692"
                           xFract="0.26525861"
                           y3="0.70679"
                           yFract="0.15976998"
                           z3="6.23023"
                           zFract="0.36997554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51423"
                           xFract="0.51229166"
                           y3="1.90983"
                           yFract="0.4317171"
                           z3="16.69649"
                           zFract="0.99150317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.09553"
                           xFract="0.14051535"
                           y3="1.07776"
                           yFract="0.2436275"
                           z3="1.96239"
                           zFract="0.11653443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8991"
                           xFract="0.80559667"
                           y3="3.83826"
                           yFract="0.86763848"
                           z3="12.62789"
                           zFract="0.74989372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01867"
                           xFract="0.48961021"
                           y3="0.83544"
                           yFract="0.18885152"
                           z3="14.81022"
                           zFract="0.87948905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.05211"
                           xFract="0.87620238"
                           y3="4.19793"
                           yFract="0.94894186"
                           z3="8.6523"
                           zFract="0.51380757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51951"
                           xFract="0.01740183"
                           y3="1.05378"
                           yFract="0.23820669"
                           z3="10.7196"
                           zFract="0.63657196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53503"
                           xFract="0.89749937"
                           y3="1.81787"
                           yFract="0.41093"
                           z3="4.24861"
                           zFract="0.25229915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46145"
                           xFract="0.22384136"
                           y3="2.77971"
                           yFract="0.6283529"
                           z3="6.16655"
                           zFract="0.36619397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27308"
                           xFract="0.51258439"
                           y3="4.06215"
                           yFract="0.91824842"
                           z3="0.01425"
                           zFract="0.00084622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49676"
                           xFract="0.06602151"
                           y3="3.17659"
                           yFract="0.71806733"
                           z3="2.07666"
                           zFract="0.12332023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2614"
                           xFract="0.82333229"
                           y3="1.63561"
                           yFract="0.3697301"
                           z3="12.60769"
                           zFract="0.74869417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65647"
                           xFract="0.49776109"
                           y3="3.26695"
                           yFract="0.73849367"
                           z3="14.7219"
                           zFract="0.87424426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28437"
                           xFract="0.87845183"
                           y3="2.0835"
                           yFract="0.47097557"
                           z3="8.58414"
                           zFract="0.50975996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78359"
                           xFract="0.01733561"
                           y3="3.24264"
                           yFract="0.73299786"
                           z3="10.6663"
                           zFract="0.6334068"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34487"
                           xFract="0.39101476"
                           y3="4.05687"
                           yFract="0.91705474"
                           z3="4.22493"
                           zFract="0.25089294"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41178"
                           xFract="0.7283771"
                           y3="0.53502"
                           yFract="0.12094194"
                           z3="6.27197"
                           zFract="0.37245422"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04338"
                           xFract="0.01616901"
                           y3="1.95024"
                           yFract="0.44085121"
                           z3="16.79799"
                           zFract="0.99753064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6733"
                           xFract="0.61726867"
                           y3="0.83106"
                           yFract="0.18786157"
                           z3="1.97555"
                           zFract="0.11731592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7705"
                           xFract="0.29450136"
                           y3="3.94017"
                           yFract="0.89067463"
                           z3="12.68771"
                           zFract="0.75344607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5359"
                           xFract="0.00546432"
                           y3="0.97655"
                           yFract="0.22074885"
                           z3="14.56496"
                           zFract="0.86492455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52552"
                           xFract="0.37039511"
                           y3="4.18733"
                           yFract="0.94654517"
                           z3="8.31268"
                           zFract="0.4936396"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0856"
                           xFract="0.53407496"
                           y3="1.11292"
                           yFract="0.25157585"
                           z3="10.39458"
                           zFract="0.617271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09768"
                           xFract="0.44639077"
                           y3="2.04825"
                           yFract="0.46300683"
                           z3="4.24005"
                           zFract="0.25179083"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.34445"
                           xFract="0.80489898"
                           y3="3.06072"
                           yFract="0.69187579"
                           z3="6.28949"
                           zFract="0.37349463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24475"
                           xFract="0.0230851"
                           y3="4.09226"
                           yFract="0.92505423"
                           z3="0.10635"
                           zFract="0.00631548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29732"
                           xFract="0.60144493"
                           y3="3.07432"
                           yFract="0.69494983"
                           z3="2.11859"
                           zFract="0.1258102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77183"
                           xFract="0.34074875"
                           y3="1.67796"
                           yFract="0.37930276"
                           z3="12.77376"
                           zFract="0.75855606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16966"
                           xFract="0.97116597"
                           y3="3.10248"
                           yFract="0.70131581"
                           z3="14.86793"
                           zFract="0.8829161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.80164"
                           xFract="0.39819063"
                           y3="2.13455"
                           yFract="0.48251487"
                           z3="8.19608"
                           zFract="0.48671543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85521"
                           xFract="0.50484403"
                           y3="2.98539"
                           yFract="0.67484712"
                           z3="10.62534"
                           zFract="0.63097443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s9s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.556">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33171"
                           xFract="0.92634714"
                           y3="4.15731"
                           yFract="0.93975978"
                           z3="4.20774"
                           zFract="0.24987213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93917"
                           xFract="0.26365215"
                           y3="0.7060"
                           yFract="0.1595914"
                           z3="6.22543"
                           zFract="0.36969049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51142"
                           xFract="0.51256213"
                           y3="1.91709"
                           yFract="0.43335822"
                           z3="16.70858"
                           zFract="0.99222113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.08877"
                           xFract="0.13934343"
                           y3="1.0791"
                           yFract="0.2439304"
                           z3="1.96288"
                           zFract="0.11656353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91333"
                           xFract="0.80864801"
                           y3="3.84061"
                           yFract="0.8681697"
                           z3="12.63246"
                           zFract="0.75016511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02549"
                           xFract="0.49094759"
                           y3="0.83546"
                           yFract="0.18885605"
                           z3="14.80714"
                           zFract="0.87930615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.04801"
                           xFract="0.87534888"
                           y3="4.19748"
                           yFract="0.94884014"
                           z3="8.6516"
                           zFract="0.513766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53977"
                           xFract="0.0154893"
                           y3="1.07195"
                           yFract="0.24231401"
                           z3="10.72454"
                           zFract="0.63686532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52725"
                           xFract="0.89517045"
                           y3="1.81074"
                           yFract="0.40931827"
                           z3="4.24394"
                           zFract="0.25202183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45935"
                           xFract="0.22411118"
                           y3="2.77846"
                           yFract="0.62807034"
                           z3="6.16991"
                           zFract="0.3663935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28147"
                           xFract="0.51556394"
                           y3="4.07398"
                           yFract="0.92092259"
                           z3="0.01787"
                           zFract="0.00106119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4831"
                           xFract="0.06904717"
                           y3="3.1797"
                           yFract="0.71877035"
                           z3="2.0700"
                           zFract="0.12292473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28027"
                           xFract="0.82603289"
                           y3="1.62682"
                           yFract="0.36774313"
                           z3="12.60495"
                           zFract="0.74853145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65255"
                           xFract="0.49701403"
                           y3="3.26713"
                           yFract="0.73853436"
                           z3="14.72185"
                           zFract="0.87424129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28606"
                           xFract="0.87801862"
                           y3="2.07674"
                           yFract="0.46944747"
                           z3="8.58904"
                           zFract="0.51005094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78664"
                           xFract="0.01660628"
                           y3="3.24147"
                           yFract="0.73273338"
                           z3="10.66242"
                           zFract="0.63317639"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34812"
                           xFract="0.3899592"
                           y3="4.05316"
                           yFract="0.9162161"
                           z3="4.21585"
                           zFract="0.25035374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40276"
                           xFract="0.72826825"
                           y3="0.54968"
                           yFract="0.12425583"
                           z3="6.26679"
                           zFract="0.37214661"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04125"
                           xFract="0.01751167"
                           y3="1.95843"
                           yFract="0.44270256"
                           z3="16.81019"
                           zFract="0.99825513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.66822"
                           xFract="0.61654884"
                           y3="0.83349"
                           yFract="0.18841087"
                           z3="1.97649"
                           zFract="0.11737174"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75836"
                           xFract="0.29676944"
                           y3="3.93921"
                           yFract="0.89045763"
                           z3="12.6847"
                           zFract="0.75326732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53689"
                           xFract="0.00513601"
                           y3="0.97536"
                           yFract="0.22047985"
                           z3="14.56727"
                           zFract="0.86506173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52659"
                           xFract="0.37022407"
                           y3="4.18767"
                           yFract="0.94662202"
                           z3="8.31632"
                           zFract="0.49385576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08362"
                           xFract="0.53377663"
                           y3="1.11371"
                           yFract="0.25175443"
                           z3="10.3919"
                           zFract="0.61711185"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10372"
                           xFract="0.44695495"
                           y3="2.04278"
                           yFract="0.46177034"
                           z3="4.25151"
                           zFract="0.25247137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3451"
                           xFract="0.80415367"
                           y3="3.0530"
                           yFract="0.69013068"
                           z3="6.28083"
                           zFract="0.37298036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24886"
                           xFract="0.02189849"
                           y3="4.08888"
                           yFract="0.92429018"
                           z3="0.09236"
                           zFract="0.0054847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30249"
                           xFract="0.60246834"
                           y3="3.07442"
                           yFract="0.69497244"
                           z3="2.10975"
                           zFract="0.12528524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77998"
                           xFract="0.34268783"
                           y3="1.6810"
                           yFract="0.37998996"
                           z3="12.77362"
                           zFract="0.75854774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16422"
                           xFract="0.96989304"
                           y3="3.10064"
                           yFract="0.70089988"
                           z3="14.87275"
                           zFract="0.88320233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79431"
                           xFract="0.39612048"
                           y3="2.12893"
                           yFract="0.48124446"
                           z3="8.20447"
                           zFract="0.48721366"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84797"
                           xFract="0.50372508"
                           y3="2.98803"
                           yFract="0.67544389"
                           z3="10.61803"
                           zFract="0.63054034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s4s9s10s17;s1s7s9s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.557">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33334"
                           xFract="0.9244532"
                           y3="4.13773"
                           yFract="0.93533372"
                           z3="4.21441"
                           zFract="0.25026822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9315"
                           xFract="0.26207603"
                           y3="0.70534"
                           yFract="0.1594422"
                           z3="6.22105"
                           zFract="0.36943039"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50844"
                           xFract="0.51285356"
                           y3="1.92483"
                           yFract="0.43510785"
                           z3="16.7221"
                           zFract="0.993024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.08149"
                           xFract="0.13803129"
                           y3="1.0801"
                           yFract="0.24415645"
                           z3="1.9647"
                           zFract="0.11667161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92752"
                           xFract="0.81171865"
                           y3="3.8432"
                           yFract="0.86875517"
                           z3="12.63744"
                           zFract="0.75046084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03203"
                           xFract="0.49227649"
                           y3="0.83589"
                           yFract="0.18895325"
                           z3="14.80277"
                           zFract="0.87904664"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.04382"
                           xFract="0.87457723"
                           y3="4.19791"
                           yFract="0.94893734"
                           z3="8.65018"
                           zFract="0.51368167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.55969"
                           xFract="0.01354387"
                           y3="1.08924"
                           yFract="0.24622241"
                           z3="10.7285"
                           zFract="0.63710048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51973"
                           xFract="0.89293086"
                           y3="1.80395"
                           yFract="0.40778339"
                           z3="4.23814"
                           zFract="0.2516774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45614"
                           xFract="0.22456892"
                           y3="2.77695"
                           yFract="0.62772901"
                           z3="6.17444"
                           zFract="0.36666251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28987"
                           xFract="0.51857258"
                           y3="4.08605"
                           yFract="0.92365102"
                           z3="0.02155"
                           zFract="0.00127972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46754"
                           xFract="0.07241426"
                           y3="3.18254"
                           yFract="0.71941234"
                           z3="2.06466"
                           zFract="0.12260762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29845"
                           xFract="0.82864361"
                           y3="1.61843"
                           yFract="0.36584657"
                           z3="12.60297"
                           zFract="0.74841387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64911"
                           xFract="0.49617559"
                           y3="3.26567"
                           yFract="0.73820433"
                           z3="14.72107"
                           zFract="0.87419497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28862"
                           xFract="0.87765966"
                           y3="2.06913"
                           yFract="0.46772723"
                           z3="8.59232"
                           zFract="0.51024572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78926"
                           xFract="0.01605608"
                           y3="3.24114"
                           yFract="0.73265879"
                           z3="10.65806"
                           zFract="0.63291748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35091"
                           xFract="0.3890796"
                           y3="4.05021"
                           yFract="0.91554925"
                           z3="4.20559"
                           zFract="0.24974446"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39396"
                           xFract="0.72823073"
                           y3="0.56459"
                           yFract="0.12762623"
                           z3="6.26263"
                           zFract="0.37189957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03898"
                           xFract="0.01878679"
                           y3="1.96578"
                           yFract="0.44436403"
                           z3="16.82235"
                           zFract="0.99897724"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.66263"
                           xFract="0.61583427"
                           y3="0.83685"
                           yFract="0.1891704"
                           z3="1.97869"
                           zFract="0.11750239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74484"
                           xFract="0.2992523"
                           y3="3.93776"
                           yFract="0.89012986"
                           z3="12.68183"
                           zFract="0.75309689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53797"
                           xFract="0.00474148"
                           y3="0.97374"
                           yFract="0.22011365"
                           z3="14.57112"
                           zFract="0.86529035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52766"
                           xFract="0.37009824"
                           y3="4.18841"
                           yFract="0.9467893"
                           z3="8.32017"
                           zFract="0.49408438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08156"
                           xFract="0.53320156"
                           y3="1.11219"
                           yFract="0.25141083"
                           z3="10.38992"
                           zFract="0.61699427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10918"
                           xFract="0.44730611"
                           y3="2.03643"
                           yFract="0.46033492"
                           z3="4.26275"
                           zFract="0.25313884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3444"
                           xFract="0.80295081"
                           y3="3.04357"
                           yFract="0.68799903"
                           z3="6.27334"
                           zFract="0.37253558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25397"
                           xFract="0.02064043"
                           y3="4.0866"
                           yFract="0.92377478"
                           z3="0.0775"
                           zFract="0.00460225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30716"
                           xFract="0.60351932"
                           y3="3.07563"
                           yFract="0.69524596"
                           z3="2.10065"
                           zFract="0.12474485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78799"
                           xFract="0.34464584"
                           y3="1.68445"
                           yFract="0.38076983"
                           z3="12.77259"
                           zFract="0.75848658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15889"
                           xFract="0.96860774"
                           y3="3.0985"
                           yFract="0.70041613"
                           z3="14.87589"
                           zFract="0.88338879"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7868"
                           xFract="0.3939111"
                           y3="2.12239"
                           yFract="0.4797661"
                           z3="8.21354"
                           zFract="0.48775228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83942"
                           xFract="0.50264016"
                           y3="2.99324"
                           yFract="0.67662161"
                           z3="10.61023"
                           zFract="0.63007714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s9s10s17;s1s7s9s15s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.558">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33465"
                           xFract="0.92258704"
                           y3="4.11895"
                           yFract="0.93108851"
                           z3="4.21985"
                           zFract="0.25059127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92389"
                           xFract="0.26051619"
                           y3="0.70472"
                           yFract="0.15930205"
                           z3="6.21721"
                           zFract="0.36920236"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50533"
                           xFract="0.51315459"
                           y3="1.93288"
                           yFract="0.43692755"
                           z3="16.73681"
                           zFract="0.99389753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.07376"
                           xFract="0.13658019"
                           y3="1.08065"
                           yFract="0.24428078"
                           z3="1.96786"
                           zFract="0.11685926"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94166"
                           xFract="0.81479871"
                           y3="3.84596"
                           yFract="0.86937908"
                           z3="12.64274"
                           zFract="0.75077557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03817"
                           xFract="0.4935836"
                           y3="0.83682"
                           yFract="0.18916348"
                           z3="14.7973"
                           zFract="0.87872181"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.03958"
                           xFract="0.8738896"
                           y3="4.19917"
                           yFract="0.94922216"
                           z3="8.64805"
                           zFract="0.51355519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57902"
                           xFract="0.01159413"
                           y3="1.10547"
                           yFract="0.24989119"
                           z3="10.7313"
                           zFract="0.63726676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51264"
                           xFract="0.89081727"
                           y3="1.79753"
                           yFract="0.40633215"
                           z3="4.2312"
                           zFract="0.25126528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45186"
                           xFract="0.22521917"
                           y3="2.77529"
                           yFract="0.62735376"
                           z3="6.18006"
                           zFract="0.36699624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.29822"
                           xFract="0.52159403"
                           y3="4.09832"
                           yFract="0.92642465"
                           z3="0.02516"
                           zFract="0.0014941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45023"
                           xFract="0.07610472"
                           y3="3.18521"
                           yFract="0.72001589"
                           z3="2.06058"
                           zFract="0.12236534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.31575"
                           xFract="0.83114083"
                           y3="1.61056"
                           yFract="0.36406756"
                           z3="12.6019"
                           zFract="0.74835033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64618"
                           xFract="0.49524823"
                           y3="3.26254"
                           yFract="0.73749679"
                           z3="14.71964"
                           zFract="0.87411005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2920"
                           xFract="0.8773708"
                           y3="2.06072"
                           yFract="0.46582616"
                           z3="8.59393"
                           zFract="0.51034133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79152"
                           xFract="0.01568712"
                           y3="3.24179"
                           yFract="0.73280572"
                           z3="10.65328"
                           zFract="0.63263362"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35319"
                           xFract="0.38837442"
                           y3="4.04792"
                           yFract="0.9150316"
                           z3="4.19429"
                           zFract="0.24907342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38543"
                           xFract="0.72825623"
                           y3="0.57959"
                           yFract="0.13101697"
                           z3="6.25954"
                           zFract="0.37171608"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03656"
                           xFract="0.01999407"
                           y3="1.97227"
                           yFract="0.44583109"
                           z3="16.83432"
                           zFract="0.99968806"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.65654"
                           xFract="0.61512694"
                           y3="0.84114"
                           yFract="0.19014015"
                           z3="1.98218"
                           zFract="0.11770964"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72999"
                           xFract="0.30193901"
                           y3="3.93581"
                           yFract="0.88968906"
                           z3="12.67909"
                           zFract="0.75293418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53907"
                           xFract="0.00430009"
                           y3="0.97174"
                           yFract="0.21966155"
                           z3="14.57653"
                           zFract="0.86561162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52874"
                           xFract="0.37001114"
                           y3="4.18951"
                           yFract="0.94703795"
                           z3="8.3242"
                           zFract="0.4943237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07929"
                           xFract="0.53233446"
                           y3="1.10845"
                           yFract="0.25056541"
                           z3="10.38868"
                           zFract="0.61692063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11392"
                           xFract="0.44742478"
                           y3="2.02927"
                           yFract="0.45871641"
                           z3="4.27354"
                           zFract="0.2537796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.34231"
                           xFract="0.80128934"
                           y3="3.03249"
                           yFract="0.6854944"
                           z3="6.26722"
                           zFract="0.37217215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.26001"
                           xFract="0.01934273"
                           y3="4.08558"
                           yFract="0.92354421"
                           z3="0.06204"
                           zFract="0.00368418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31137"
                           xFract="0.60460119"
                           y3="3.07791"
                           yFract="0.69576136"
                           z3="2.09147"
                           zFract="0.12419971"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79588"
                           xFract="0.34661992"
                           y3="1.68825"
                           yFract="0.38162882"
                           z3="12.77067"
                           zFract="0.75837256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15373"
                           xFract="0.96731617"
                           y3="3.09601"
                           yFract="0.69985326"
                           z3="14.87724"
                           zFract="0.88346896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77917"
                           xFract="0.39157537"
                           y3="2.11494"
                           yFract="0.47808202"
                           z3="8.22324"
                           zFract="0.4883283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82968"
                           xFract="0.50161048"
                           y3="3.0010"
                           yFract="0.67837576"
                           z3="10.60203"
                           zFract="0.6295902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s1s10s12;s2s9;s3;s4s9;s5s14s16;s6s14s19;s7s10;s8s13s15;s1s2s9s10s17;s1s7s9s18s25;s11s12;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.559">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33562"
                           xFract="0.92076283"
                           y3="4.10113"
                           yFract="0.9270603"
                           z3="4.22396"
                           zFract="0.25083534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91634"
                           xFract="0.25896018"
                           y3="0.70403"
                           yFract="0.15914607"
                           z3="6.21405"
                           zFract="0.3690147"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50215"
                           xFract="0.51345773"
                           y3="1.94107"
                           yFract="0.4387789"
                           z3="16.75243"
                           zFract="0.99482511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.06565"
                           xFract="0.13499593"
                           y3="1.08068"
                           yFract="0.24428756"
                           z3="1.97236"
                           zFract="0.11712649"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95576"
                           xFract="0.81787999"
                           y3="3.8488"
                           yFract="0.87002106"
                           z3="12.64828"
                           zFract="0.75110456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04382"
                           xFract="0.49485921"
                           y3="0.83832"
                           yFract="0.18950255"
                           z3="14.7909"
                           zFract="0.87834175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.0353"
                           xFract="0.87328117"
                           y3="4.2012"
                           yFract="0.94968104"
                           z3="8.64522"
                           zFract="0.51338713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59753"
                           xFract="0.00966251"
                           y3="1.12044"
                           yFract="0.25327515"
                           z3="10.73278"
                           zFract="0.63735464"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50614"
                           xFract="0.88886325"
                           y3="1.7915"
                           yFract="0.40496906"
                           z3="4.22313"
                           zFract="0.25078605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44657"
                           xFract="0.22606036"
                           y3="2.77357"
                           yFract="0.62696496"
                           z3="6.18664"
                           zFract="0.36738699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.30645"
                           xFract="0.52461347"
                           y3="4.11078"
                           yFract="0.92924123"
                           z3="0.02859"
                           zFract="0.00169779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43136"
                           xFract="0.08008815"
                           y3="3.18777"
                           yFract="0.72059459"
                           z3="2.05773"
                           zFract="0.12219609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33198"
                           xFract="0.83349979"
                           y3="1.60332"
                           yFract="0.36243097"
                           z3="12.6019"
                           zFract="0.74835033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64373"
                           xFract="0.49422608"
                           y3="3.25774"
                           yFract="0.73641175"
                           z3="14.71764"
                           zFract="0.87399129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29615"
                           xFract="0.87715357"
                           y3="2.05161"
                           yFract="0.46376684"
                           z3="8.59383"
                           zFract="0.51033539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79354"
                           xFract="0.01548495"
                           y3="3.2435"
                           yFract="0.73319226"
                           z3="10.64813"
                           zFract="0.63232779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35492"
                           xFract="0.38784248"
                           y3="4.04621"
                           yFract="0.91464505"
                           z3="4.18208"
                           zFract="0.24834834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37722"
                           xFract="0.7283342"
                           y3="0.5945"
                           yFract="0.13438738"
                           z3="6.25754"
                           zFract="0.37159731"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03401"
                           xFract="0.02112961"
                           y3="1.9779"
                           yFract="0.44710375"
                           z3="0.00638"
                           zFract="0.00037887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.64995"
                           xFract="0.61443024"
                           y3="0.84639"
                           yFract="0.19132691"
                           z3="1.98695"
                           zFract="0.1179929"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71387"
                           xFract="0.30482008"
                           y3="3.93338"
                           yFract="0.88913977"
                           z3="12.67643"
                           zFract="0.75277622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54013"
                           xFract="0.00382471"
                           y3="0.96937"
                           yFract="0.21912582"
                           z3="14.58349"
                           zFract="0.86602493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52987"
                           xFract="0.36994929"
                           y3="4.19092"
                           yFract="0.94735668"
                           z3="8.32833"
                           zFract="0.49456896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07666"
                           xFract="0.53115953"
                           y3="1.10261"
                           yFract="0.24924527"
                           z3="10.38825"
                           zFract="0.6168951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11784"
                           xFract="0.44729589"
                           y3="2.02134"
                           yFract="0.45692383"
                           z3="4.28369"
                           zFract="0.25438234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33883"
                           xFract="0.79918057"
                           y3="3.01986"
                           yFract="0.68263939"
                           z3="6.26262"
                           zFract="0.37189898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.2669"
                           xFract="0.01803347"
                           y3="4.08593"
                           yFract="0.92362333"
                           z3="0.04624"
                           zFract="0.00274591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31518"
                           xFract="0.60572342"
                           y3="3.08124"
                           yFract="0.6965141"
                           z3="2.08238"
                           zFract="0.12365991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80369"
                           xFract="0.34861338"
                           y3="1.69236"
                           yFract="0.38255789"
                           z3="12.76788"
                           zFract="0.75820688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14882"
                           xFract="0.96602832"
                           y3="3.09312"
                           yFract="0.69919998"
                           z3="14.87671"
                           zFract="0.88343749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77148"
                           xFract="0.38912731"
                           y3="2.1066"
                           yFract="0.47619677"
                           z3="8.23352"
                           zFract="0.48893877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8189"
                           xFract="0.50065525"
                           y3="3.01122"
                           yFract="0.68068598"
                           z3="10.59353"
                           zFract="0.62908543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
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                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s7s9s18s25;s11s12s19;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.560">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33622"
                           xFract="0.91899164"
                           y3="4.08442"
                           yFract="0.92328301"
                           z3="4.22665"
                           zFract="0.25099508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90883"
                           xFract="0.25738939"
                           y3="0.70314"
                           yFract="0.15894489"
                           z3="6.21166"
                           zFract="0.36887278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49895"
                           xFract="0.51375131"
                           y3="1.94921"
                           yFract="0.44061894"
                           z3="16.76869"
                           zFract="0.99579069"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.05724"
                           xFract="0.13328513"
                           y3="1.08011"
                           yFract="0.24415871"
                           z3="1.97819"
                           zFract="0.11747269"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96981"
                           xFract="0.82095599"
                           y3="3.85168"
                           yFract="0.87067209"
                           z3="12.65399"
                           zFract="0.75144364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04888"
                           xFract="0.49608939"
                           y3="0.84044"
                           yFract="0.18998178"
                           z3="14.78378"
                           zFract="0.87791894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.03104"
                           xFract="0.8727569"
                           y3="4.20394"
                           yFract="0.95030042"
                           z3="8.6417"
                           zFract="0.5131781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.61493"
                           xFract="0.00778883"
                           y3="1.1340"
                           yFract="0.25634038"
                           z3="10.73277"
                           zFract="0.63735405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50039"
                           xFract="0.88710128"
                           y3="1.78587"
                           yFract="0.4036964"
                           z3="4.21398"
                           zFract="0.25024269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44035"
                           xFract="0.22708814"
                           y3="2.77189"
                           yFract="0.6265852"
                           z3="6.19406"
                           zFract="0.36782762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.31447"
                           xFract="0.52760988"
                           y3="4.1234"
                           yFract="0.93209398"
                           z3="0.03173"
                           zFract="0.00188425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41116"
                           xFract="0.08432855"
                           y3="3.1903"
                           yFract="0.7211665"
                           z3="2.05602"
                           zFract="0.12209455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34695"
                           xFract="0.83569912"
                           y3="1.59685"
                           yFract="0.36096843"
                           z3="12.60312"
                           zFract="0.74842278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64176"
                           xFract="0.49311368"
                           y3="3.25131"
                           yFract="0.73495825"
                           z3="14.71518"
                           zFract="0.8738452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.30098"
                           xFract="0.87700164"
                           y3="2.0419"
                           yFract="0.4615719"
                           z3="8.5920"
                           zFract="0.51022672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7954"
                           xFract="0.01544295"
                           y3="3.24635"
                           yFract="0.73383651"
                           z3="10.64267"
                           zFract="0.63200356"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35605"
                           xFract="0.3874845"
                           y3="4.0450"
                           yFract="0.91437153"
                           z3="4.16913"
                           zFract="0.24757932"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36936"
                           xFract="0.72845244"
                           y3="0.60916"
                           yFract="0.13770126"
                           z3="6.25664"
                           zFract="0.37154386"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03133"
                           xFract="0.02219791"
                           y3="1.98271"
                           yFract="0.44819105"
                           z3="0.01752"
                           zFract="0.00104041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.64288"
                           xFract="0.61374806"
                           y3="0.8526"
                           yFract="0.19273068"
                           z3="1.99298"
                           zFract="0.11835098"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69657"
                           xFract="0.30787904"
                           y3="3.93048"
                           yFract="0.88848423"
                           z3="12.6738"
                           zFract="0.75262004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54106"
                           xFract="0.00334087"
                           y3="0.9667"
                           yFract="0.21852226"
                           z3="14.59197"
                           zFract="0.86652851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53105"
                           xFract="0.36990817"
                           y3="4.1926"
                           yFract="0.94773645"
                           z3="8.33252"
                           zFract="0.49481778"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07353"
                           xFract="0.52966971"
                           y3="1.09485"
                           yFract="0.24749113"
                           z3="10.38869"
                           zFract="0.61692123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1208"
                           xFract="0.44689881"
                           y3="2.0127"
                           yFract="0.45497076"
                           z3="4.2930"
                           zFract="0.25493521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33398"
                           xFract="0.79664085"
                           y3="3.00579"
                           yFract="0.67945887"
                           z3="6.25965"
                           zFract="0.37172261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.27451"
                           xFract="0.01674827"
                           y3="4.08774"
                           yFract="0.92403248"
                           z3="0.0304"
                           zFract="0.00180527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31864"
                           xFract="0.60689356"
                           y3="3.0856"
                           yFract="0.69749968"
                           z3="2.07356"
                           zFract="0.12313614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.81141"
                           xFract="0.35061521"
                           y3="1.6967"
                           yFract="0.38353894"
                           z3="12.76423"
                           zFract="0.75799013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14423"
                           xFract="0.96475112"
                           y3="3.08977"
                           yFract="0.69844271"
                           z3="14.87421"
                           zFract="0.88328903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.76379"
                           xFract="0.38658092"
                           y3="2.09739"
                           yFract="0.47411484"
                           z3="8.24433"
                           zFract="0.48958071"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80721"
                           xFract="0.49979088"
                           y3="3.02382"
                           yFract="0.68353421"
                           z3="10.58479"
                           zFract="0.62856642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s7s9s18s25;s11s12s19;s1s4s11s20s25;s5s6s8s13s14s22;s5s6s14;s2s7s10s15s23s26;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.561">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33644"
                           xFract="0.91728621"
                           y3="4.06895"
                           yFract="0.91978602"
                           z3="4.22788"
                           zFract="0.25106813"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90134"
                           xFract="0.25578409"
                           y3="0.70191"
                           yFract="0.15866684"
                           z3="6.21015"
                           zFract="0.36878311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49577"
                           xFract="0.51402506"
                           y3="1.95714"
                           yFract="0.44241152"
                           z3="16.78531"
                           zFract="0.99677766"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.04863"
                           xFract="0.13146283"
                           y3="1.0789"
                           yFract="0.24388518"
                           z3="1.98533"
                           zFract="0.1178967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98382"
                           xFract="0.82402078"
                           y3="3.85453"
                           yFract="0.87131633"
                           z3="12.65975"
                           zFract="0.75178569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05328"
                           xFract="0.49726158"
                           y3="0.84319"
                           yFract="0.19060342"
                           z3="14.7761"
                           zFract="0.87746287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.02682"
                           xFract="0.87230714"
                           y3="4.20727"
                           yFract="0.95105316"
                           z3="8.63748"
                           zFract="0.5129275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.63099"
                           xFract="0.00600002"
                           y3="1.14599"
                           yFract="0.25905072"
                           z3="10.73111"
                           zFract="0.63725547"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49555"
                           xFract="0.88556491"
                           y3="1.78066"
                           yFract="0.40251868"
                           z3="4.20379"
                           zFract="0.24963757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.43331"
                           xFract="0.22829678"
                           y3="2.77039"
                           yFract="0.62624612"
                           z3="6.20218"
                           zFract="0.36830982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.32219"
                           xFract="0.53056113"
                           y3="4.13614"
                           yFract="0.93497386"
                           z3="0.03447"
                           zFract="0.00204696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38986"
                           xFract="0.08878882"
                           y3="3.19287"
                           yFract="0.72174745"
                           z3="2.05535"
                           zFract="0.12205476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36052"
                           xFract="0.83772271"
                           y3="1.59125"
                           yFract="0.35970255"
                           z3="12.60569"
                           zFract="0.7485754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64025"
                           xFract="0.49191161"
                           y3="3.24329"
                           yFract="0.73314533"
                           z3="14.71237"
                           zFract="0.87367833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.30639"
                           xFract="0.87690674"
                           y3="2.03169"
                           yFract="0.45926393"
                           z3="8.58847"
                           zFract="0.51001709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79721"
                           xFract="0.01554297"
                           y3="3.25037"
                           yFract="0.73474523"
                           z3="10.63694"
                           zFract="0.63166329"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35655"
                           xFract="0.38729394"
                           y3="4.04418"
                           yFract="0.91418617"
                           z3="4.15566"
                           zFract="0.24677942"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3619"
                           xFract="0.72860264"
                           y3="0.62341"
                           yFract="0.14092247"
                           z3="6.25682"
                           zFract="0.37155455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02857"
                           xFract="0.02319258"
                           y3="1.98673"
                           yFract="0.44909977"
                           z3="0.02804"
                           zFract="0.00166513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.63536"
                           xFract="0.6130863"
                           y3="0.85977"
                           yFract="0.19435145"
                           z3="2.0002"
                           zFract="0.11877973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67818"
                           xFract="0.31110165"
                           y3="3.92714"
                           yFract="0.88772922"
                           z3="12.67117"
                           zFract="0.75246386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5418"
                           xFract="0.00286032"
                           y3="0.96373"
                           yFract="0.21785089"
                           z3="14.60193"
                           zFract="0.86711997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53229"
                           xFract="0.36987904"
                           y3="4.19449"
                           yFract="0.94816368"
                           z3="8.3367"
                           zFract="0.495066"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06978"
                           xFract="0.52786864"
                           y3="1.08541"
                           yFract="0.24535721"
                           z3="10.39002"
                           zFract="0.61700021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1227"
                           xFract="0.44622189"
                           y3="2.00342"
                           yFract="0.45287302"
                           z3="4.30128"
                           zFract="0.25542691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.32782"
                           xFract="0.7937"
                           y3="2.99044"
                           yFract="0.675989"
                           z3="6.25842"
                           zFract="0.37164957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.28271"
                           xFract="0.0155205"
                           y3="4.09108"
                           yFract="0.92478748"
                           z3="0.0148"
                           zFract="0.00087888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32181"
                           xFract="0.60812108"
                           y3="3.09097"
                           yFract="0.69871357"
                           z3="2.0652"
                           zFract="0.12263969"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.81904"
                           xFract="0.35261751"
                           y3="1.7012"
                           yFract="0.38455617"
                           z3="12.75974"
                           zFract="0.75772349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14005"
                           xFract="0.96349881"
                           y3="3.08593"
                           yFract="0.69757468"
                           z3="14.86972"
                           zFract="0.88302239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.75619"
                           xFract="0.38395947"
                           y3="2.08736"
                           yFract="0.47184756"
                           z3="8.25562"
                           zFract="0.49025115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7948"
                           xFract="0.49903534"
                           y3="3.03863"
                           yFract="0.686882"
                           z3="10.57591"
                           zFract="0.62803909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s7s9s18s25;s11s12s19;s1s4s11s20s25;s5s6s8s13s14s21s22;s5s6s14;s2s7s10s15s23;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.562">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33626"
                           xFract="0.91565505"
                           y3="4.05483"
                           yFract="0.91659419"
                           z3="4.22764"
                           zFract="0.25105387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.89386"
                           xFract="0.25412424"
                           y3="0.70018"
                           yFract="0.15827577"
                           z3="6.20962"
                           zFract="0.36875163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49268"
                           xFract="0.51427349"
                           y3="1.96469"
                           yFract="0.44411819"
                           z3="16.8020"
                           zFract="0.99776877"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03992"
                           xFract="0.12953958"
                           y3="1.07697"
                           yFract="0.24344891"
                           z3="1.99374"
                           zFract="0.11839611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99778"
                           xFract="0.827069"
                           y3="3.85732"
                           yFract="0.87194701"
                           z3="12.6655"
                           zFract="0.75212715"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05695"
                           xFract="0.4983598"
                           y3="0.84655"
                           yFract="0.19136295"
                           z3="14.76804"
                           zFract="0.87698424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.02268"
                           xFract="0.87192956"
                           y3="4.2111"
                           yFract="0.95191893"
                           z3="8.63257"
                           zFract="0.51263592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.64547"
                           xFract="0.00433063"
                           y3="1.1563"
                           yFract="0.26138129"
                           z3="10.72772"
                           zFract="0.63705416"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49177"
                           xFract="0.88428805"
                           y3="1.77591"
                           yFract="0.40144494"
                           z3="4.19268"
                           zFract="0.24897781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42557"
                           xFract="0.22967298"
                           y3="2.76916"
                           yFract="0.62596808"
                           z3="6.21085"
                           zFract="0.36882467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.32949"
                           xFract="0.53344258"
                           y3="4.14899"
                           yFract="0.9378786"
                           z3="0.03669"
                           zFract="0.0021788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.36774"
                           xFract="0.09342317"
                           y3="3.19556"
                           yFract="0.72235553"
                           z3="2.05563"
                           zFract="0.12207139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37255"
                           xFract="0.83955558"
                           y3="1.58663"
                           yFract="0.3586582"
                           z3="12.60972"
                           zFract="0.74881472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63916"
                           xFract="0.49062336"
                           y3="3.23378"
                           yFract="0.7309956"
                           z3="14.70931"
                           zFract="0.87349662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31226"
                           xFract="0.87686007"
                           y3="2.02111"
                           yFract="0.45687233"
                           z3="8.58329"
                           zFract="0.50970948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79909"
                           xFract="0.01576267"
                           y3="3.25557"
                           yFract="0.73592068"
                           z3="10.6310"
                           zFract="0.63131055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3564"
                           xFract="0.38726453"
                           y3="4.04366"
                           yFract="0.91406862"
                           z3="4.14189"
                           zFract="0.2459617"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35489"
                           xFract="0.72877651"
                           y3="0.63709"
                           yFract="0.14401483"
                           z3="6.25806"
                           zFract="0.37162819"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02577"
                           xFract="0.02411257"
                           y3="1.99002"
                           yFract="0.44984348"
                           z3="0.03779"
                           zFract="0.00224412"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62741"
                           xFract="0.61244661"
                           y3="0.86788"
                           yFract="0.19618472"
                           z3="2.00854"
                           zFract="0.119275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65884"
                           xFract="0.31446164"
                           y3="3.92337"
                           yFract="0.88687702"
                           z3="12.6685"
                           zFract="0.7523053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5423"
                           xFract="0.00239737"
                           y3="0.9605"
                           yFract="0.21712075"
                           z3="14.61327"
                           zFract="0.86779339"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53362"
                           xFract="0.36984811"
                           y3="4.19652"
                           yFract="0.94862256"
                           z3="8.34081"
                           zFract="0.49531007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0653"
                           xFract="0.5257619"
                           y3="1.07453"
                           yFract="0.24289779"
                           z3="10.39229"
                           zFract="0.61713501"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12345"
                           xFract="0.44525655"
                           y3="1.99358"
                           yFract="0.45064869"
                           z3="4.30836"
                           zFract="0.25584734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.32043"
                           xFract="0.79039178"
                           y3="2.97397"
                           yFract="0.67226596"
                           z3="6.25897"
                           zFract="0.37168223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.29133"
                           xFract="0.0143857"
                           y3="4.09597"
                           yFract="0.92589286"
                           z3="16.83924"
                           zFract="0.99998023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32474"
                           xFract="0.60941238"
                           y3="3.09732"
                           yFract="0.70014899"
                           z3="2.05748"
                           zFract="0.12218125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82656"
                           xFract="0.35460505"
                           y3="1.70576"
                           yFract="0.38558696"
                           z3="12.75442"
                           zFract="0.75740757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13636"
                           xFract="0.96228365"
                           y3="3.08157"
                           yFract="0.6965891"
                           z3="14.86324"
                           zFract="0.88263759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74874"
                           xFract="0.38128261"
                           y3="2.07658"
                           yFract="0.46941074"
                           z3="8.26735"
                           zFract="0.49094772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78185"
                           xFract="0.4984024"
                           y3="3.05546"
                           yFract="0.69068642"
                           z3="10.56694"
                           zFract="0.62750641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s2s9s18s25;;s1s4s11s20s25;s5s6s8s13s14s21s22;s5s6s14;s2s7s10s15s23;s5s7s8s16s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.563">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33571"
                           xFract="0.91411422"
                           y3="4.04215"
                           yFract="0.91372788"
                           z3="4.22599"
                           zFract="0.25095589"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.88638"
                           xFract="0.25239205"
                           y3="0.69781"
                           yFract="0.15774004"
                           z3="6.21013"
                           zFract="0.36878192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48972"
                           xFract="0.51448633"
                           y3="1.9717"
                           yFract="0.4457028"
                           z3="16.81846"
                           zFract="0.99874623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.03121"
                           xFract="0.12753495"
                           y3="1.07432"
                           yFract="0.24284987"
                           z3="2.00338"
                           zFract="0.11896858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01167"
                           xFract="0.83009108"
                           y3="3.8600"
                           yFract="0.87255283"
                           z3="12.67115"
                           zFract="0.75246267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05985"
                           xFract="0.49936944"
                           y3="0.85046"
                           yFract="0.1922468"
                           z3="14.75978"
                           zFract="0.87649373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.01867"
                           xFract="0.87161812"
                           y3="4.21529"
                           yFract="0.95286608"
                           z3="8.62698"
                           zFract="0.51230397"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.65817"
                           xFract="0.00281078"
                           y3="1.16485"
                           yFract="0.26331401"
                           z3="10.72254"
                           zFract="0.63674655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48915"
                           xFract="0.88329253"
                           y3="1.77164"
                           yFract="0.40047971"
                           z3="4.18078"
                           zFract="0.24827114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.41727"
                           xFract="0.23120176"
                           y3="2.76831"
                           yFract="0.62577594"
                           z3="6.21991"
                           zFract="0.36936269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.33626"
                           xFract="0.53622593"
                           y3="4.16189"
                           yFract="0.94079465"
                           z3="0.03834"
                           zFract="0.00227678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.34508"
                           xFract="0.09818358"
                           y3="3.19843"
                           yFract="0.7230043"
                           z3="2.05673"
                           zFract="0.12213671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38296"
                           xFract="0.84119112"
                           y3="1.58307"
                           yFract="0.35785347"
                           z3="12.61525"
                           zFract="0.74914311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63846"
                           xFract="0.48925661"
                           y3="3.2229"
                           yFract="0.72853617"
                           z3="14.70616"
                           zFract="0.87330956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31845"
                           xFract="0.87684892"
                           y3="2.01029"
                           yFract="0.45442647"
                           z3="8.57656"
                           zFract="0.50930983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80113"
                           xFract="0.01608101"
                           y3="3.26192"
                           yFract="0.7373561"
                           z3="10.62488"
                           zFract="0.63094712"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35556"
                           xFract="0.38739733"
                           y3="4.04338"
                           yFract="0.91400533"
                           z3="4.12807"
                           zFract="0.24514102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34836"
                           xFract="0.72896185"
                           y3="0.65004"
                           yFract="0.14694218"
                           z3="6.26031"
                           zFract="0.3717618"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02298"
                           xFract="0.02495601"
                           y3="1.99265"
                           yFract="0.45043799"
                           z3="0.04663"
                           zFract="0.00276907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61907"
                           xFract="0.61183342"
                           y3="0.8769"
                           yFract="0.19822368"
                           z3="2.01785"
                           zFract="0.11982786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6387"
                           xFract="0.31793529"
                           y3="3.91922"
                           yFract="0.88593892"
                           z3="12.66576"
                           zFract="0.75214259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5425"
                           xFract="0.00196602"
                           y3="0.95703"
                           yFract="0.21633636"
                           z3="14.62591"
                           zFract="0.868544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53504"
                           xFract="0.36980522"
                           y3="4.1986"
                           yFract="0.94909274"
                           z3="8.3448"
                           zFract="0.49554701"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06001"
                           xFract="0.52336887"
                           y3="1.06252"
                           yFract="0.24018293"
                           z3="10.3955"
                           zFract="0.61732563"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12299"
                           xFract="0.44400234"
                           y3="1.98328"
                           yFract="0.44832038"
                           z3="4.31408"
                           zFract="0.25618702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31192"
                           xFract="0.78676031"
                           y3="2.95658"
                           yFract="0.66833495"
                           z3="6.26132"
                           zFract="0.37182178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.30022"
                           xFract="0.01336872"
                           y3="4.10237"
                           yFract="0.92733958"
                           z3="16.8248"
                           zFract="0.99912273"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32749"
                           xFract="0.61077581"
                           y3="3.10462"
                           yFract="0.70179915"
                           z3="2.05057"
                           zFract="0.1217709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83396"
                           xFract="0.35656685"
                           y3="1.7103"
                           yFract="0.38661323"
                           z3="12.7483"
                           zFract="0.75704414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13325"
                           xFract="0.96112439"
                           y3="3.0767"
                           yFract="0.69548824"
                           z3="14.85483"
                           zFract="0.88213817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74154"
                           xFract="0.3785767"
                           y3="2.06511"
                           yFract="0.46681795"
                           z3="8.27946"
                           zFract="0.49166686"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76854"
                           xFract="0.49790469"
                           y3="3.07411"
                           yFract="0.69490225"
                           z3="10.55798"
                           zFract="0.62697433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9s15;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s2s9s18s25;;s1s4s11s12s20s25;s5s6s8s13s14s21s22;s5s6s14;s2s7s10s15s23s24;s5s7s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.564">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33478"
                           xFract="0.91266741"
                           y3="4.03096"
                           yFract="0.91119838"
                           z3="4.22301"
                           zFract="0.25077893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.8789"
                           xFract="0.2505717"
                           y3="0.69466"
                           yFract="0.15702798"
                           z3="6.21174"
                           zFract="0.36887753"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48694"
                           xFract="0.51465643"
                           y3="1.97802"
                           yFract="0.44713143"
                           z3="16.83443"
                           zFract="0.99969459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.02262"
                           xFract="0.12547131"
                           y3="1.07094"
                           yFract="0.24208582"
                           z3="2.01416"
                           zFract="0.11960873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02548"
                           xFract="0.83308506"
                           y3="3.86257"
                           yFract="0.87313378"
                           z3="12.6766"
                           zFract="0.75278631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06193"
                           xFract="0.50027281"
                           y3="0.85485"
                           yFract="0.19323916"
                           z3="14.75148"
                           zFract="0.87600084"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.01484"
                           xFract="0.87136678"
                           y3="4.2197"
                           yFract="0.95386296"
                           z3="8.62072"
                           zFract="0.51193222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.66894"
                           xFract="0.00146531"
                           y3="1.1716"
                           yFract="0.26483985"
                           z3="10.71559"
                           zFract="0.63633383"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48778"
                           xFract="0.88259823"
                           y3="1.76787"
                           yFract="0.3996275"
                           z3="4.16826"
                           zFract="0.24752766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40856"
                           xFract="0.23286392"
                           y3="2.76793"
                           yFract="0.62569005"
                           z3="6.22923"
                           zFract="0.36991615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34239"
                           xFract="0.53888513"
                           y3="4.1748"
                           yFract="0.94371295"
                           z3="0.03934"
                           zFract="0.00233616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32218"
                           xFract="0.10301472"
                           y3="3.20151"
                           yFract="0.72370054"
                           z3="2.0585"
                           zFract="0.12224182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39171"
                           xFract="0.84262602"
                           y3="1.58061"
                           yFract="0.35729739"
                           z3="12.62226"
                           zFract="0.74955939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63811"
                           xFract="0.48782049"
                           y3="3.2108"
                           yFract="0.72580097"
                           z3="14.70303"
                           zFract="0.87312369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.32481"
                           xFract="0.87686088"
                           y3="1.99938"
                           yFract="0.45196026"
                           z3="8.56839"
                           zFract="0.50882466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80344"
                           xFract="0.01646744"
                           y3="3.26934"
                           yFract="0.73903339"
                           z3="10.61862"
                           zFract="0.63057537"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35403"
                           xFract="0.38768215"
                           y3="4.04325"
                           yFract="0.91397594"
                           z3="4.11447"
                           zFract="0.24433339"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34237"
                           xFract="0.72915343"
                           y3="0.66211"
                           yFract="0.1496706"
                           z3="6.2635"
                           zFract="0.37195124"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02025"
                           xFract="0.02572102"
                           y3="1.99469"
                           yFract="0.45089913"
                           z3="0.05444"
                           zFract="0.00323286"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61039"
                           xFract="0.611252"
                           y3="0.88679"
                           yFract="0.20045931"
                           z3="2.02797"
                           zFract="0.12042883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61792"
                           xFract="0.32149467"
                           y3="3.91472"
                           yFract="0.8849217"
                           z3="12.66291"
                           zFract="0.75197335"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54238"
                           xFract="0.00157245"
                           y3="0.95334"
                           yFract="0.21550224"
                           z3="14.63969"
                           zFract="0.86936231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53655"
                           xFract="0.36974358"
                           y3="4.20067"
                           yFract="0.94956067"
                           z3="8.34859"
                           zFract="0.49577207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05388"
                           xFract="0.52071985"
                           y3="1.0497"
                           yFract="0.23728497"
                           z3="10.39964"
                           zFract="0.61757148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12126"
                           xFract="0.44245543"
                           y3="1.97259"
                           yFract="0.4459039"
                           z3="4.31832"
                           zFract="0.25643881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.30239"
                           xFract="0.78285344"
                           y3="2.93852"
                           yFract="0.66425249"
                           z3="6.26541"
                           zFract="0.37206466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.30918"
                           xFract="0.01250304"
                           y3="4.11023"
                           yFract="0.92911633"
                           z3="16.81122"
                           zFract="0.99831629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33009"
                           xFract="0.61221274"
                           y3="3.11283"
                           yFract="0.70365502"
                           z3="2.04463"
                           zFract="0.12141816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84119"
                           xFract="0.35848067"
                           y3="1.71471"
                           yFract="0.38761011"
                           z3="12.74142"
                           zFract="0.75663558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13079"
                           xFract="0.96003812"
                           y3="3.07135"
                           yFract="0.69427887"
                           z3="14.84461"
                           zFract="0.88153126"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73468"
                           xFract="0.37587294"
                           y3="2.05307"
                           yFract="0.46409631"
                           z3="8.29189"
                           zFract="0.49240501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75506"
                           xFract="0.49754775"
                           y3="3.0943"
                           yFract="0.69946619"
                           z3="10.54911"
                           zFract="0.6264476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5;s7;s8;s10s12;s2s9s15;s4s11s12;s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s2s9s15s18s25;;s1s4s11s12s20s25;s5s6s8s13s14s21s22;s5s6s13s14;s2s7s10s15s23s24;s5s7s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.565">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3335"
                           xFract="0.91132388"
                           y3="4.02129"
                           yFract="0.90901248"
                           z3="4.21882"
                           zFract="0.25053011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.87141"
                           xFract="0.2486488"
                           y3="0.69062"
                           yFract="0.15611473"
                           z3="6.21448"
                           zFract="0.36904024"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.4844"
                           xFract="0.51478195"
                           y3="1.98353"
                           yFract="0.44837697"
                           z3="0.01006"
                           zFract="0.0005974"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.01425"
                           xFract="0.12336822"
                           y3="1.06683"
                           yFract="0.24115676"
                           z3="2.02599"
                           zFract="0.12031125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03918"
                           xFract="0.83604508"
                           y3="3.86503"
                           yFract="0.87368987"
                           z3="12.68178"
                           zFract="0.75309392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06318"
                           xFract="0.50105552"
                           y3="0.85961"
                           yFract="0.19431516"
                           z3="14.74329"
                           zFract="0.87551448"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.01123"
                           xFract="0.87116755"
                           y3="4.22419"
                           yFract="0.95487792"
                           z3="8.6138"
                           zFract="0.51152129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.6777"
                           xFract="0.00031102"
                           y3="1.17656"
                           yFract="0.26596105"
                           z3="10.70697"
                           zFract="0.63582195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48774"
                           xFract="0.88222533"
                           y3="1.76464"
                           yFract="0.39889736"
                           z3="4.15532"
                           zFract="0.24675923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3996"
                           xFract="0.23463719"
                           y3="2.7681"
                           yFract="0.62572848"
                           z3="6.23863"
                           zFract="0.37047436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34775"
                           xFract="0.5413868"
                           y3="4.18765"
                           yFract="0.94661769"
                           z3="0.03965"
                           zFract="0.00235457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29933"
                           xFract="0.10786205"
                           y3="3.20482"
                           yFract="0.72444877"
                           z3="2.0608"
                           zFract="0.1223784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39881"
                           xFract="0.84386789"
                           y3="1.5793"
                           yFract="0.35700126"
                           z3="12.63066"
                           zFract="0.75005822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63807"
                           xFract="0.48632864"
                           y3="3.19767"
                           yFract="0.72283294"
                           z3="14.70005"
                           zFract="0.87294672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.33117"
                           xFract="0.87688076"
                           y3="1.98854"
                           yFract="0.44950989"
                           z3="8.55896"
                           zFract="0.50826467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80611"
                           xFract="0.01689077"
                           y3="3.27771"
                           yFract="0.74092543"
                           z3="10.61225"
                           zFract="0.6301971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35179"
                           xFract="0.38811502"
                           y3="4.0432"
                           yFract="0.91396464"
                           z3="4.10136"
                           zFract="0.24355487"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33696"
                           xFract="0.72934214"
                           y3="0.67315"
                           yFract="0.15216619"
                           z3="6.26754"
                           zFract="0.37219115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01765"
                           xFract="0.02640633"
                           y3="1.99625"
                           yFract="0.45125177"
                           z3="0.06113"
                           zFract="0.00363014"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60143"
                           xFract="0.61070731"
                           y3="0.89749"
                           yFract="0.20287805"
                           z3="2.03871"
                           zFract="0.12106661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5967"
                           xFract="0.32510854"
                           y3="3.90994"
                           yFract="0.88384118"
                           z3="12.65993"
                           zFract="0.75179638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54191"
                           xFract="0.00122366"
                           y3="0.94944"
                           yFract="0.21462064"
                           z3="14.65443"
                           zFract="0.87023763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53815"
                           xFract="0.36965414"
                           y3="4.20265"
                           yFract="0.95000825"
                           z3="8.35213"
                           zFract="0.49598229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0469"
                           xFract="0.51784905"
                           y3="1.03639"
                           yFract="0.23427625"
                           z3="10.40469"
                           zFract="0.61787137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11827"
                           xFract="0.44063134"
                           y3="1.96163"
                           yFract="0.4434264"
                           z3="4.32098"
                           zFract="0.25659677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.29199"
                           xFract="0.77872991"
                           y3="2.92005"
                           yFract="0.66007734"
                           z3="6.27116"
                           zFract="0.37240612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.31801"
                           xFract="0.01181427"
                           y3="4.11943"
                           yFract="0.93119599"
                           z3="16.79867"
                           zFract="0.99757102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33258"
                           xFract="0.61372533"
                           y3="3.1219"
                           yFract="0.70570529"
                           z3="2.03983"
                           zFract="0.12113312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84822"
                           xFract="0.36033047"
                           y3="1.7189"
                           yFract="0.38855726"
                           z3="12.73379"
                           zFract="0.75618248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12905"
                           xFract="0.95904647"
                           y3="3.06559"
                           yFract="0.69297682"
                           z3="14.83275"
                           zFract="0.88082697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72824"
                           xFract="0.37319827"
                           y3="2.04056"
                           yFract="0.46126842"
                           z3="8.30458"
                           zFract="0.49315859"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74161"
                           xFract="0.49734137"
                           y3="3.11577"
                           yFract="0.70431948"
                           z3="10.54039"
                           zFract="0.62592977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6;s5;s7;s8;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s13s15;s1s2s9s10s17;s1s2s15s18s25;;s1s3s4s11s12s20s25;s5s6s8s13s14s21s22;s5s6s13s14;s2s7s10s15s23s24;s5s7s8s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.566">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33191"
                           xFract="0.9100892"
                           y3="4.01312"
                           yFract="0.90716565"
                           z3="4.2136"
                           zFract="0.25022012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.86392"
                           xFract="0.24661513"
                           y3="0.6856"
                           yFract="0.15497996"
                           z3="6.21833"
                           zFract="0.36926887"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48212"
                           xFract="0.51485778"
                           y3="1.98815"
                           yFract="0.44942132"
                           z3="0.02427"
                           zFract="0.00144125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.00621"
                           xFract="0.12125401"
                           y3="1.06205"
                           yFract="0.24007624"
                           z3="2.03874"
                           zFract="0.12106839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05271"
                           xFract="0.83896052"
                           y3="3.86739"
                           yFract="0.87422335"
                           z3="12.68661"
                           zFract="0.75338075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06358"
                           xFract="0.50169669"
                           y3="0.86459"
                           yFract="0.19544089"
                           z3="14.73534"
                           zFract="0.87504238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.00787"
                           xFract="0.8710071"
                           y3="4.22859"
                           yFract="0.95587254"
                           z3="8.60624"
                           zFract="0.51107234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42377"
                           xFract="0.99936318"
                           y3="1.17978"
                           yFract="0.26669006"
                           z3="10.69682"
                           zFract="0.6352192"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.48905"
                           xFract="0.88218"
                           y3="1.76197"
                           yFract="0.39829381"
                           z3="4.1422"
                           zFract="0.24598011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.39055"
                           xFract="0.23649702"
                           y3="2.76888"
                           yFract="0.6259048"
                           z3="6.24798"
                           zFract="0.3710296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35223"
                           xFract="0.54370263"
                           y3="4.20038"
                           yFract="0.94949531"
                           z3="0.03925"
                           zFract="0.00233082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27686"
                           xFract="0.11266439"
                           y3="3.20839"
                           yFract="0.72525577"
                           z3="2.06344"
                           zFract="0.12253517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40433"
                           xFract="0.84492704"
                           y3="1.57911"
                           yFract="0.35695832"
                           z3="12.64032"
                           zFract="0.75063186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63829"
                           xFract="0.484795"
                           y3="3.18372"
                           yFract="0.71967954"
                           z3="14.69735"
                           zFract="0.87278639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.33736"
                           xFract="0.87689447"
                           y3="1.97794"
                           yFract="0.44711376"
                           z3="8.54843"
                           zFract="0.50763936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80921"
                           xFract="0.01732034"
                           y3="3.28688"
                           yFract="0.7429983"
                           z3="10.60582"
                           zFract="0.62981526"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34884"
                           xFract="0.38869026"
                           y3="4.04318"
                           yFract="0.91396012"
                           z3="4.08905"
                           zFract="0.24282385"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33218"
                           xFract="0.72952081"
                           y3="0.68301"
                           yFract="0.15439504"
                           z3="6.27229"
                           zFract="0.37247322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01523"
                           xFract="0.02701345"
                           y3="1.99743"
                           yFract="0.45151851"
                           z3="0.06665"
                           zFract="0.00395794"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59224"
                           xFract="0.61020011"
                           y3="0.90892"
                           yFract="0.20546179"
                           z3="2.04983"
                           zFract="0.12172696"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57524"
                           xFract="0.32874113"
                           y3="3.90491"
                           yFract="0.88270416"
                           z3="12.65681"
                           zFract="0.7516111"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54108"
                           xFract="0.000925"
                           y3="0.94536"
                           yFract="0.21369836"
                           z3="14.66995"
                           zFract="0.87115927"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53985"
                           xFract="0.36952366"
                           y3="4.20444"
                           yFract="0.95041287"
                           z3="8.35537"
                           zFract="0.4961747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03909"
                           xFract="0.51480107"
                           y3="1.02295"
                           yFract="0.23123813"
                           z3="10.41061"
                           zFract="0.61822292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11406"
                           xFract="0.4385492"
                           y3="1.9505"
                           yFract="0.44091046"
                           z3="4.32203"
                           zFract="0.25665912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28084"
                           xFract="0.77444261"
                           y3="2.90143"
                           yFract="0.65586829"
                           z3="6.27843"
                           zFract="0.37283784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.32653"
                           xFract="0.01131729"
                           y3="4.12979"
                           yFract="0.93353786"
                           z3="16.78724"
                           zFract="0.99689227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33499"
                           xFract="0.61531268"
                           y3="3.13177"
                           yFract="0.70793641"
                           z3="2.03627"
                           zFract="0.12092171"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85499"
                           xFract="0.36209434"
                           y3="1.72278"
                           yFract="0.38943433"
                           z3="12.72547"
                           zFract="0.75568841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12809"
                           xFract="0.95816908"
                           y3="3.05949"
                           yFract="0.69159792"
                           z3="14.81948"
                           zFract="0.88003895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72231"
                           xFract="0.37058501"
                           y3="2.02771"
                           yFract="0.45836368"
                           z3="8.31744"
                           zFract="0.49392227"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72838"
                           xFract="0.49728768"
                           y3="3.13821"
                           yFract="0.70939203"
                           z3="10.53192"
                           zFract="0.62542679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s22;s5s6s13s14;s2s7s10s15s23s24;s5s7s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.567">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33004"
                           xFract="0.90896359"
                           y3="4.0064"
                           yFract="0.9056466"
                           z3="4.20755"
                           zFract="0.24986085"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.85643"
                           xFract="0.24446392"
                           y3="0.67954"
                           yFract="0.1536101"
                           z3="6.22325"
                           zFract="0.36956104"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48016"
                           xFract="0.51488776"
                           y3="1.99181"
                           yFract="0.45024866"
                           z3="0.03729"
                           zFract="0.00221443"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00142"
                           xFract="0.11914886"
                           y3="1.05664"
                           yFract="0.2388533"
                           z3="2.05226"
                           zFract="0.12187126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06602"
                           xFract="0.84182385"
                           y3="3.86967"
                           yFract="0.87473874"
                           z3="12.69102"
                           zFract="0.75364263"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06314"
                           xFract="0.50218359"
                           y3="0.86966"
                           yFract="0.19658696"
                           z3="14.72776"
                           zFract="0.87459225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.00479"
                           xFract="0.87087319"
                           y3="4.23274"
                           yFract="0.95681065"
                           z3="8.59807"
                           zFract="0.51058718"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41908"
                           xFract="0.99862589"
                           y3="1.18138"
                           yFract="0.26705174"
                           z3="10.68539"
                           zFract="0.63454044"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49171"
                           xFract="0.88246451"
                           y3="1.75988"
                           yFract="0.39782136"
                           z3="4.12916"
                           zFract="0.24520574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.38158"
                           xFract="0.23841126"
                           y3="2.77028"
                           yFract="0.62622127"
                           z3="6.25715"
                           zFract="0.37157415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35573"
                           xFract="0.54580288"
                           y3="4.2129"
                           yFract="0.95232545"
                           z3="0.03816"
                           zFract="0.00226609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25504"
                           xFract="0.1173666"
                           y3="3.2122"
                           yFract="0.72611702"
                           z3="2.06626"
                           zFract="0.12270264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40837"
                           xFract="0.84582191"
                           y3="1.58003"
                           yFract="0.35716628"
                           z3="12.65099"
                           zFract="0.75126549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63874"
                           xFract="0.48323745"
                           y3="3.16916"
                           yFract="0.71638826"
                           z3="14.69503"
                           zFract="0.87264862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.34324"
                           xFract="0.87689045"
                           y3="1.96772"
                           yFract="0.44480353"
                           z3="8.53702"
                           zFract="0.50696179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.8128"
                           xFract="0.0177218"
                           y3="3.29665"
                           yFract="0.74520681"
                           z3="10.59935"
                           zFract="0.62943105"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3452"
                           xFract="0.38939833"
                           y3="4.04314"
                           yFract="0.91395108"
                           z3="4.0778"
                           zFract="0.24215579"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32807"
                           xFract="0.72968597"
                           y3="0.69159"
                           yFract="0.15633454"
                           z3="6.27763"
                           zFract="0.37279033"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01304"
                           xFract="0.0275439"
                           y3="1.99833"
                           yFract="0.45172196"
                           z3="0.07096"
                           zFract="0.00421388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5829"
                           xFract="0.60973701"
                           y3="0.9210"
                           yFract="0.20819247"
                           z3="2.0611"
                           zFract="0.12239622"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55375"
                           xFract="0.33236152"
                           y3="3.89972"
                           yFract="0.88153096"
                           z3="12.65352"
                           zFract="0.75141573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53991"
                           xFract="0.00067143"
                           y3="0.94109"
                           yFract="0.21273313"
                           z3="14.68602"
                           zFract="0.87211357"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54163"
                           xFract="0.36935039"
                           y3="4.20599"
                           yFract="0.95076325"
                           z3="8.35824"
                           zFract="0.49634513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03053"
                           xFract="0.51162887"
                           y3="1.00971"
                           yFract="0.22824523"
                           z3="10.41735"
                           zFract="0.61862317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10868"
                           xFract="0.4362301"
                           y3="1.9393"
                           yFract="0.4383787"
                           z3="4.32145"
                           zFract="0.25662468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2691"
                           xFract="0.77005676"
                           y3="2.88296"
                           yFract="0.65169315"
                           z3="6.28704"
                           zFract="0.37334914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33452"
                           xFract="0.01103258"
                           y3="4.14111"
                           yFract="0.93609674"
                           z3="16.77702"
                           zFract="0.99628536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33732"
                           xFract="0.61696575"
                           y3="3.14236"
                           yFract="0.71033027"
                           z3="2.03404"
                           zFract="0.12078929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86145"
                           xFract="0.3637523"
                           y3="1.72626"
                           yFract="0.39022099"
                           z3="12.7165"
                           zFract="0.75515573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12797"
                           xFract="0.95743014"
                           y3="3.05316"
                           yFract="0.69016702"
                           z3="14.80507"
                           zFract="0.87918322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7170"
                           xFract="0.36807278"
                           y3="2.01468"
                           yFract="0.45541825"
                           z3="8.33041"
                           zFract="0.49469247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71555"
                           xFract="0.49738803"
                           y3="3.16132"
                           yFract="0.71461604"
                           z3="10.52375"
                           zFract="0.62494162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s8s13s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24;s5s7s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.568">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32793"
                           xFract="0.90794697"
                           y3="4.00106"
                           yFract="0.90443949"
                           z3="4.20088"
                           zFract="0.24946476"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.84897"
                           xFract="0.24219878"
                           y3="0.67242"
                           yFract="0.15200062"
                           z3="6.22916"
                           zFract="0.36991199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47852"
                           xFract="0.51486735"
                           y3="1.99447"
                           yFract="0.45084995"
                           z3="0.04894"
                           zFract="0.00290625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.00855"
                           xFract="0.11707943"
                           y3="1.05068"
                           yFract="0.23750605"
                           z3="2.06638"
                           zFract="0.12270976"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07906"
                           xFract="0.84462867"
                           y3="3.8719"
                           yFract="0.87524284"
                           z3="12.69493"
                           zFract="0.75387482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06189"
                           xFract="0.50250288"
                           y3="0.87465"
                           yFract="0.19771495"
                           z3="14.72066"
                           zFract="0.87417063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.00204"
                           xFract="0.87075868"
                           y3="4.23649"
                           yFract="0.95765833"
                           z3="8.58931"
                           zFract="0.51006697"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41633"
                           xFract="0.9981011"
                           y3="1.1815"
                           yFract="0.26707886"
                           z3="10.67292"
                           zFract="0.63379992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49569"
                           xFract="0.88307751"
                           y3="1.75841"
                           yFract="0.39748907"
                           z3="4.11645"
                           zFract="0.24445097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37282"
                           xFract="0.24035673"
                           y3="2.77232"
                           yFract="0.62668241"
                           z3="6.26601"
                           zFract="0.37210029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35819"
                           xFract="0.54766789"
                           y3="4.22514"
                           yFract="0.9550923"
                           z3="0.03639"
                           zFract="0.00216098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23417"
                           xFract="0.12190657"
                           y3="3.21622"
                           yFract="0.72702575"
                           z3="2.06907"
                           zFract="0.12286951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41108"
                           xFract="0.84657283"
                           y3="1.58198"
                           yFract="0.35760708"
                           z3="12.66243"
                           zFract="0.75194484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63936"
                           xFract="0.48167023"
                           y3="3.15422"
                           yFract="0.71301107"
                           z3="14.69317"
                           zFract="0.87253816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.34864"
                           xFract="0.87685689"
                           y3="1.95807"
                           yFract="0.44262215"
                           z3="8.52493"
                           zFract="0.50624384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.81694"
                           xFract="0.0180608"
                           y3="3.30682"
                           yFract="0.74750573"
                           z3="10.59289"
                           zFract="0.62904743"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34087"
                           xFract="0.39023468"
                           y3="4.04304"
                           yFract="0.91392847"
                           z3="4.06788"
                           zFract="0.2415667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32467"
                           xFract="0.72983415"
                           y3="0.69879"
                           yFract="0.1579621"
                           z3="6.2834"
                           zFract="0.37313298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01113"
                           xFract="0.02800258"
                           y3="1.99908"
                           yFract="0.45189149"
                           z3="0.07408"
                           zFract="0.00439916"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57346"
                           xFract="0.60931537"
                           y3="0.93362"
                           yFract="0.21104522"
                           z3="2.07226"
                           zFract="0.12305894"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53245"
                           xFract="0.3359334"
                           y3="3.89443"
                           yFract="0.88033517"
                           z3="12.65008"
                           zFract="0.75121145"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53844"
                           xFract="0.0004585"
                           y3="0.93666"
                           yFract="0.21173173"
                           z3="14.70241"
                           zFract="0.87308687"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54349"
                           xFract="0.36912528"
                           y3="4.20722"
                           yFract="0.95104129"
                           z3="8.36072"
                           zFract="0.4964924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02132"
                           xFract="0.50839046"
                           y3="0.99701"
                           yFract="0.2253744"
                           z3="10.42482"
                           zFract="0.61906677"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10226"
                           xFract="0.43371193"
                           y3="1.92814"
                           yFract="0.43585598"
                           z3="4.31929"
                           zFract="0.25649641"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25691"
                           xFract="0.76563028"
                           y3="2.86491"
                           yFract="0.64761295"
                           z3="6.29678"
                           zFract="0.37392754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34181"
                           xFract="0.01096853"
                           y3="4.15317"
                           yFract="0.9388229"
                           z3="16.76804"
                           zFract="0.99575209"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.33959"
                           xFract="0.61867941"
                           y3="3.15359"
                           yFract="0.71286881"
                           z3="2.03317"
                           zFract="0.12073762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86756"
                           xFract="0.36528976"
                           y3="1.72928"
                           yFract="0.39090366"
                           z3="12.70693"
                           zFract="0.75458743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12871"
                           xFract="0.95684825"
                           y3="3.04673"
                           yFract="0.68871352"
                           z3="14.78982"
                           zFract="0.87827762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71236"
                           xFract="0.36568719"
                           y3="2.00161"
                           yFract="0.45246378"
                           z3="8.34343"
                           zFract="0.49546565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70326"
                           xFract="0.49763365"
                           y3="3.18478"
                           yFract="0.71991917"
                           z3="10.51594"
                           zFract="0.62447783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24;s5s7s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.569">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32562"
                           xFract="0.90703587"
                           y3="3.9970"
                           yFract="0.90352173"
                           z3="4.19382"
                           zFract="0.24904551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.84155"
                           xFract="0.23982279"
                           y3="0.66425"
                           yFract="0.15015379"
                           z3="6.23596"
                           zFract="0.37031581"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47723"
                           xFract="0.51480582"
                           y3="1.99616"
                           yFract="0.45123198"
                           z3="0.05911"
                           zFract="0.00351018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.01511"
                           xFract="0.11507298"
                           y3="1.04429"
                           yFract="0.23606159"
                           z3="2.08092"
                           zFract="0.12357321"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09176"
                           xFract="0.84736579"
                           y3="3.87412"
                           yFract="0.87574467"
                           z3="12.69831"
                           zFract="0.75407554"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05985"
                           xFract="0.50264152"
                           y3="0.87941"
                           yFract="0.19879095"
                           z3="14.71413"
                           zFract="0.87378285"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99962"
                           xFract="0.87064548"
                           y3="4.23968"
                           yFract="0.95837943"
                           z3="8.58001"
                           zFract="0.5095147"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41538"
                           xFract="0.99777949"
                           y3="1.1803"
                           yFract="0.2668076"
                           z3="10.6597"
                           zFract="0.63301487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50091"
                           xFract="0.8840022"
                           y3="1.75755"
                           yFract="0.39729467"
                           z3="4.10433"
                           zFract="0.24373124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.36441"
                           xFract="0.24230489"
                           y3="2.77499"
                           yFract="0.62728597"
                           z3="6.27446"
                           zFract="0.37260209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35953"
                           xFract="0.5492707"
                           y3="4.2370"
                           yFract="0.95777326"
                           z3="0.03399"
                           zFract="0.00201846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21446"
                           xFract="0.12623641"
                           y3="3.22039"
                           yFract="0.72796838"
                           z3="2.07169"
                           zFract="0.12302509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41265"
                           xFract="0.84720909"
                           y3="1.58489"
                           yFract="0.35826489"
                           z3="12.67434"
                           zFract="0.75265211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64014"
                           xFract="0.48011625"
                           y3="3.13912"
                           yFract="0.70959772"
                           z3="14.69186"
                           zFract="0.87246037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35344"
                           xFract="0.87678386"
                           y3="1.94911"
                           yFract="0.44059675"
                           z3="8.51239"
                           zFract="0.50549916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.82164"
                           xFract="0.01830826"
                           y3="3.31715"
                           yFract="0.74984083"
                           z3="10.58646"
                           zFract="0.62866559"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33588"
                           xFract="0.39119234"
                           y3="4.04287"
                           yFract="0.91389005"
                           z3="4.05952"
                           zFract="0.24107025"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3220"
                           xFract="0.72995796"
                           y3="0.70451"
                           yFract="0.15925511"
                           z3="6.28944"
                           zFract="0.37349166"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00955"
                           xFract="0.028391"
                           y3="1.99978"
                           yFract="0.45204973"
                           z3="0.07604"
                           zFract="0.00451555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56401"
                           xFract="0.60894263"
                           y3="0.94669"
                           yFract="0.21399969"
                           z3="2.08306"
                           zFract="0.12370029"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51154"
                           xFract="0.33942442"
                           y3="3.8891"
                           yFract="0.87913032"
                           z3="12.64651"
                           zFract="0.75099945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53671"
                           xFract="0.00027952"
                           y3="0.93208"
                           yFract="0.21069642"
                           z3="14.71888"
                           zFract="0.87406492"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54541"
                           xFract="0.36884549"
                           y3="4.20807"
                           yFract="0.95123343"
                           z3="8.36278"
                           zFract="0.49661473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01156"
                           xFract="0.50513931"
                           y3="0.98515"
                           yFract="0.22269344"
                           z3="10.43294"
                           zFract="0.61954897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0949"
                           xFract="0.4310267"
                           y3="1.91713"
                           yFract="0.43336717"
                           z3="4.31565"
                           zFract="0.25628025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.24441"
                           xFract="0.76121884"
                           y3="2.84753"
                           yFract="0.6436842"
                           z3="6.30743"
                           zFract="0.37455997"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34824"
                           xFract="0.01112597"
                           y3="4.1657"
                           yFract="0.94165531"
                           z3="16.76034"
                           zFract="0.99529484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34181"
                           xFract="0.62044318"
                           y3="3.16535"
                           yFract="0.71552716"
                           z3="2.03365"
                           zFract="0.12076613"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87327"
                           xFract="0.36668901"
                           y3="1.73177"
                           yFract="0.39146653"
                           z3="12.69683"
                           zFract="0.75398765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13034"
                           xFract="0.95644512"
                           y3="3.04034"
                           yFract="0.68726906"
                           z3="14.77405"
                           zFract="0.87734113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70847"
                           xFract="0.36346199"
                           y3="1.98866"
                           yFract="0.44953643"
                           z3="8.3564"
                           zFract="0.49623586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69167"
                           xFract="0.49802083"
                           y3="3.20828"
                           yFract="0.72523134"
                           z3="10.50856"
                           zFract="0.62403958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24;s5s7s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.570">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32316"
                           xFract="0.90622652"
                           y3="3.9941"
                           yFract="0.90286618"
                           z3="4.1866"
                           zFract="0.24861676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.83418"
                           xFract="0.23734356"
                           y3="0.65508"
                           yFract="0.14808091"
                           z3="6.24353"
                           zFract="0.37076534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47629"
                           xFract="0.5147077"
                           y3="1.99692"
                           yFract="0.45140377"
                           z3="0.06774"
                           zFract="0.00402267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02107"
                           xFract="0.11314444"
                           y3="1.03755"
                           yFract="0.23453801"
                           z3="2.09568"
                           zFract="0.12444971"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10405"
                           xFract="0.85002831"
                           y3="3.87639"
                           yFract="0.87625781"
                           z3="12.7011"
                           zFract="0.75424122"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05707"
                           xFract="0.50259008"
                           y3="0.88377"
                           yFract="0.19977652"
                           z3="14.70824"
                           zFract="0.87343308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99754"
                           xFract="0.87051973"
                           y3="4.24217"
                           yFract="0.9589423"
                           z3="8.57019"
                           zFract="0.50893155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41606"
                           xFract="0.99765039"
                           y3="1.17798"
                           yFract="0.26628317"
                           z3="10.64601"
                           zFract="0.6322019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50729"
                           xFract="0.88522745"
                           y3="1.75734"
                           yFract="0.3972472"
                           z3="4.09306"
                           zFract="0.24306198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35646"
                           xFract="0.24422969"
                           y3="2.77825"
                           yFract="0.62802289"
                           z3="6.28242"
                           zFract="0.37307478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35974"
                           xFract="0.55060142"
                           y3="4.24841"
                           yFract="0.96035249"
                           z3="0.03103"
                           zFract="0.00184268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19613"
                           xFract="0.13030966"
                           y3="3.22468"
                           yFract="0.72893814"
                           z3="2.07396"
                           zFract="0.12315989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41327"
                           xFract="0.84775317"
                           y3="1.58863"
                           yFract="0.35911031"
                           z3="12.6864"
                           zFract="0.75336828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64104"
                           xFract="0.47858915"
                           y3="3.12405"
                           yFract="0.70619115"
                           z3="14.69115"
                           zFract="0.87241821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35751"
                           xFract="0.87666286"
                           y3="1.94099"
                           yFract="0.43876122"
                           z3="8.49961"
                           zFract="0.50474024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.82692"
                           xFract="0.01843312"
                           y3="3.3274"
                           yFract="0.75215784"
                           z3="10.58011"
                           zFract="0.6282885"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33028"
                           xFract="0.3922581"
                           y3="4.0426"
                           yFract="0.91382901"
                           z3="4.05293"
                           zFract="0.24067891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32007"
                           xFract="0.73005597"
                           y3="0.70872"
                           yFract="0.16020678"
                           z3="6.2956"
                           zFract="0.37385746"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00832"
                           xFract="0.02871882"
                           y3="2.00055"
                           yFract="0.45222379"
                           z3="0.07693"
                           zFract="0.00456841"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55459"
                           xFract="0.60861532"
                           y3="0.96011"
                           yFract="0.21703328"
                           z3="2.09329"
                           zFract="0.12430778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49122"
                           xFract="0.34280446"
                           y3="3.88381"
                           yFract="0.87793453"
                           z3="12.64283"
                           zFract="0.75078092"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53478"
                           xFract="0.00012161"
                           y3="0.92734"
                           yFract="0.20962494"
                           z3="14.73518"
                           zFract="0.87503288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54738"
                           xFract="0.36850843"
                           y3="4.2085"
                           yFract="0.95133064"
                           z3="8.36441"
                           zFract="0.49671153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00139"
                           xFract="0.50193563"
                           y3="0.97442"
                           yFract="0.22026793"
                           z3="10.44163"
                           zFract="0.62006501"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08676"
                           xFract="0.42821363"
                           y3="1.90634"
                           yFract="0.43092809"
                           z3="4.31067"
                           zFract="0.25598452"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23171"
                           xFract="0.75686659"
                           y3="2.83102"
                           yFract="0.63995211"
                           z3="6.31876"
                           zFract="0.37523279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35368"
                           xFract="0.01149982"
                           y3="4.17843"
                           yFract="0.94453292"
                           z3="16.7539"
                           zFract="0.99491241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34397"
                           xFract="0.62224381"
                           y3="3.17754"
                           yFract="0.71828271"
                           z3="2.03543"
                           zFract="0.12087183"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87854"
                           xFract="0.36793883"
                           y3="1.7337"
                           yFract="0.3919028"
                           z3="12.68625"
                           zFract="0.75335937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13286"
                           xFract="0.95623543"
                           y3="3.03412"
                           yFract="0.68586304"
                           z3="14.75806"
                           zFract="0.87639159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70536"
                           xFract="0.36141888"
                           y3="1.97597"
                           yFract="0.44666786"
                           z3="8.36928"
                           zFract="0.49700073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68091"
                           xFract="0.49853884"
                           y3="3.2315"
                           yFract="0.73048021"
                           z3="10.50162"
                           zFract="0.62362746"/>
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                  <bondArray>
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                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s14;s7s10;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24;s7s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.571">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32061"
                           xFract="0.9055137"
                           y3="3.99221"
                           yFract="0.90243895"
                           z3="4.17945"
                           zFract="0.24819216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.82689"
                           xFract="0.23477601"
                           y3="0.64499"
                           yFract="0.14580007"
                           z3="6.25174"
                           zFract="0.37125288"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.4757"
                           xFract="0.51458316"
                           y3="1.99684"
                           yFract="0.45138569"
                           z3="0.07479"
                           zFract="0.00444132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02638"
                           xFract="0.1113194"
                           y3="1.0306"
                           yFract="0.23296696"
                           z3="2.11045"
                           zFract="0.12532681"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11588"
                           xFract="0.85260982"
                           y3="3.87874"
                           yFract="0.87678903"
                           z3="12.70327"
                           zFract="0.75437008"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0536"
                           xFract="0.50234593"
                           y3="0.88762"
                           yFract="0.20064681"
                           z3="14.70303"
                           zFract="0.87312369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99581"
                           xFract="0.8703698"
                           y3="4.24384"
                           yFract="0.9593198"
                           z3="8.55991"
                           zFract="0.50832109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41819"
                           xFract="0.99770343"
                           y3="1.17476"
                           yFract="0.26555529"
                           z3="10.63212"
                           zFract="0.63137706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51471"
                           xFract="0.88672749"
                           y3="1.75776"
                           yFract="0.39734214"
                           z3="4.08285"
                           zFract="0.24245567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34908"
                           xFract="0.24610053"
                           y3="2.78202"
                           yFract="0.6288751"
                           z3="6.28982"
                           zFract="0.37351422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35881"
                           xFract="0.55164568"
                           y3="4.25926"
                           yFract="0.96280513"
                           z3="0.02756"
                           zFract="0.00163662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17932"
                           xFract="0.13409213"
                           y3="3.22903"
                           yFract="0.72992146"
                           z3="2.07572"
                           zFract="0.12326441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41314"
                           xFract="0.84823182"
                           y3="1.59309"
                           yFract="0.36011849"
                           z3="12.69833"
                           zFract="0.75407673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64204"
                           xFract="0.47710875"
                           y3="3.10922"
                           yFract="0.70283883"
                           z3="14.69105"
                           zFract="0.87241227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36077"
                           xFract="0.87648953"
                           y3="1.93381"
                           yFract="0.43713818"
                           z3="8.4868"
                           zFract="0.50397953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.83276"
                           xFract="0.01841559"
                           y3="3.33736"
                           yFract="0.75440929"
                           z3="10.57385"
                           zFract="0.62791676"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32409"
                           xFract="0.39343033"
                           y3="4.04225"
                           yFract="0.9137499"
                           z3="4.04826"
                           zFract="0.24040158"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3189"
                           xFract="0.73012984"
                           y3="0.7114"
                           yFract="0.16081259"
                           z3="6.30171"
                           zFract="0.3742203"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00746"
                           xFract="0.02899116"
                           y3="2.00147"
                           yFract="0.45243175"
                           z3="0.07683"
                           zFract="0.00456247"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54524"
                           xFract="0.60832997"
                           y3="0.97378"
                           yFract="0.22012338"
                           z3="2.10272"
                           zFract="0.12486777"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47163"
                           xFract="0.34605176"
                           y3="3.87861"
                           yFract="0.87675907"
                           z3="12.63907"
                           zFract="0.75055763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57544"
                           xFract="0.99997234"
                           y3="0.92247"
                           yFract="0.20852521"
                           z3="14.75106"
                           zFract="0.8759759"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54937"
                           xFract="0.3681166"
                           y3="4.20848"
                           yFract="0.95132611"
                           z3="8.36561"
                           zFract="0.49678279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99095"
                           xFract="0.49883506"
                           y3="0.96507"
                           yFract="0.21815436"
                           z3="10.45077"
                           zFract="0.62060778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0780"
                           xFract="0.4253131"
                           y3="1.89585"
                           yFract="0.42855683"
                           z3="4.30452"
                           zFract="0.25561931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.21893"
                           xFract="0.75261848"
                           y3="2.81557"
                           yFract="0.63645964"
                           z3="6.33054"
                           zFract="0.37593234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35803"
                           xFract="0.01208253"
                           y3="4.19112"
                           yFract="0.94740149"
                           z3="16.74874"
                           zFract="0.99460598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34606"
                           xFract="0.6240669"
                           y3="3.19005"
                           yFract="0.72111059"
                           z3="2.0384"
                           zFract="0.1210482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88335"
                           xFract="0.36903191"
                           y3="1.73504"
                           yFract="0.39220571"
                           z3="12.67529"
                           zFract="0.75270852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13624"
                           xFract="0.95622914"
                           y3="3.02821"
                           yFract="0.68452708"
                           z3="14.74219"
                           zFract="0.87544916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70307"
                           xFract="0.35958376"
                           y3="1.9637"
                           yFract="0.44389423"
                           z3="8.38199"
                           zFract="0.4977555"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67109"
                           xFract="0.49918097"
                           y3="3.25419"
                           yFract="0.73560928"
                           z3="10.49516"
                           zFract="0.62324384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s10s15s23s24s26;s7s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.572">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31802"
                           xFract="0.90489139"
                           y3="3.99119"
                           yFract="0.90220838"
                           z3="4.17257"
                           zFract="0.2477836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.8197"
                           xFract="0.23213423"
                           y3="0.63407"
                           yFract="0.1433316"
                           z3="6.26043"
                           zFract="0.37176893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47544"
                           xFract="0.51443732"
                           y3="1.9960"
                           yFract="0.45119581"
                           z3="0.08031"
                           zFract="0.00476912"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03103"
                           xFract="0.1096134"
                           y3="1.02356"
                           yFract="0.23137557"
                           z3="2.12504"
                           zFract="0.12619322"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12719"
                           xFract="0.85510535"
                           y3="3.88123"
                           yFract="0.87735189"
                           z3="12.70482"
                           zFract="0.75446213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0495"
                           xFract="0.5019061"
                           y3="0.89083"
                           yFract="0.20137243"
                           z3="14.69854"
                           zFract="0.87285705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99441"
                           xFract="0.8701805"
                           y3="4.24459"
                           yFract="0.95948934"
                           z3="8.5492"
                           zFract="0.50768508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42158"
                           xFract="0.99792401"
                           y3="1.17084"
                           yFract="0.26466917"
                           z3="10.61828"
                           zFract="0.63055518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52305"
                           xFract="0.88848224"
                           y3="1.75884"
                           yFract="0.39758628"
                           z3="4.0739"
                           zFract="0.24192419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34232"
                           xFract="0.24789974"
                           y3="2.78623"
                           yFract="0.62982677"
                           z3="6.29661"
                           zFract="0.37391744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35675"
                           xFract="0.55240092"
                           y3="4.26951"
                           yFract="0.96512214"
                           z3="0.02368"
                           zFract="0.00140621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.16414"
                           xFract="0.13755775"
                           y3="3.2334"
                           yFract="0.7309093"
                           z3="2.07686"
                           zFract="0.12333211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41244"
                           xFract="0.84866556"
                           y3="1.59814"
                           yFract="0.36126005"
                           z3="12.70985"
                           zFract="0.75476083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64314"
                           xFract="0.47569201"
                           y3="3.09478"
                           yFract="0.69957467"
                           z3="14.69159"
                           zFract="0.87244434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36318"
                           xFract="0.87626622"
                           y3="1.92766"
                           yFract="0.43574798"
                           z3="8.47414"
                           zFract="0.50322773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.83916"
                           xFract="0.01822965"
                           y3="3.3468"
                           yFract="0.7565432"
                           z3="10.5677"
                           zFract="0.62755155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31736"
                           xFract="0.39469809"
                           y3="4.04181"
                           yFract="0.91365044"
                           z3="4.04559"
                           zFract="0.24024303"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31847"
                           xFract="0.73017338"
                           y3="0.71253"
                           yFract="0.16106803"
                           z3="6.30764"
                           zFract="0.37457245"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00698"
                           xFract="0.0292185"
                           y3="2.00265"
                           yFract="0.45269849"
                           z3="0.07585"
                           zFract="0.00450427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53601"
                           xFract="0.60808507"
                           y3="0.9876"
                           yFract="0.22324738"
                           z3="2.1112"
                           zFract="0.12537135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45292"
                           xFract="0.349146"
                           y3="3.87358"
                           yFract="0.87562204"
                           z3="12.63526"
                           zFract="0.75033138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57753"
                           xFract="0.99981862"
                           y3="0.91749"
                           yFract="0.20739948"
                           z3="14.7663"
                           zFract="0.87688091"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55136"
                           xFract="0.36767051"
                           y3="4.20798"
                           yFract="0.95121309"
                           z3="8.3664"
                           zFract="0.4968297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98036"
                           xFract="0.4958837"
                           y3="0.9573"
                           yFract="0.21639795"
                           z3="10.46026"
                           zFract="0.62117134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06877"
                           xFract="0.42235785"
                           y3="1.88569"
                           yFract="0.42626016"
                           z3="4.29737"
                           zFract="0.25519471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.20614"
                           xFract="0.74850178"
                           y3="2.8013"
                           yFract="0.63323391"
                           z3="6.34255"
                           zFract="0.37664554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36121"
                           xFract="0.01286038"
                           y3="4.20351"
                           yFract="0.95020225"
                           z3="16.74485"
                           zFract="0.99437498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34807"
                           xFract="0.62589694"
                           y3="3.20276"
                           yFract="0.72398369"
                           z3="2.04243"
                           zFract="0.12128752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88767"
                           xFract="0.36996126"
                           y3="1.73578"
                           yFract="0.39237299"
                           z3="12.6640"
                           zFract="0.75203808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14047"
                           xFract="0.95643671"
                           y3="3.02272"
                           yFract="0.68328607"
                           z3="14.72671"
                           zFract="0.8745299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70162"
                           xFract="0.35797411"
                           y3="1.95197"
                           yFract="0.44124266"
                           z3="8.3945"
                           zFract="0.49849839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66229"
                           xFract="0.49993236"
                           y3="3.27608"
                           yFract="0.74055751"
                           z3="10.48916"
                           zFract="0.62288753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s10s15s23s24s26;s7s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.573">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31544"
                           xFract="0.90435353"
                           y3="3.9909"
                           yFract="0.90214282"
                           z3="4.16615"
                           zFract="0.24740236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.81262"
                           xFract="0.22943147"
                           y3="0.62242"
                           yFract="0.14069812"
                           z3="6.26946"
                           zFract="0.37230517"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47548"
                           xFract="0.51428127"
                           y3="1.99455"
                           yFract="0.45086804"
                           z3="0.08436"
                           zFract="0.00500963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03502"
                           xFract="0.10803999"
                           y3="1.01655"
                           yFract="0.22979096"
                           z3="2.13923"
                           zFract="0.12703588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13793"
                           xFract="0.85750964"
                           y3="3.8839"
                           yFract="0.87795545"
                           z3="12.70572"
                           zFract="0.75451557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04482"
                           xFract="0.50127135"
                           y3="0.89332"
                           yFract="0.2019353"
                           z3="14.69476"
                           zFract="0.87263258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99334"
                           xFract="0.86994391"
                           y3="4.24435"
                           yFract="0.95943508"
                           z3="8.53811"
                           zFract="0.50702652"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42603"
                           xFract="0.9982956"
                           y3="1.16642"
                           yFract="0.26367003"
                           z3="10.6047"
                           zFract="0.62974875"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53219"
                           xFract="0.8904648"
                           y3="1.76055"
                           yFract="0.39797283"
                           z3="4.06637"
                           zFract="0.24147703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33625"
                           xFract="0.24960456"
                           y3="2.7908"
                           yFract="0.63085982"
                           z3="6.30278"
                           zFract="0.37428384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35363"
                           xFract="0.55287065"
                           y3="4.27907"
                           yFract="0.96728317"
                           z3="0.01946"
                           zFract="0.00115561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15067"
                           xFract="0.14068524"
                           y3="3.23774"
                           yFract="0.73189036"
                           z3="2.0773"
                           zFract="0.12335824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41136"
                           xFract="0.84907577"
                           y3="1.60364"
                           yFract="0.36250332"
                           z3="12.72073"
                           zFract="0.75540693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64431"
                           xFract="0.47435001"
                           y3="3.08088"
                           yFract="0.69643258"
                           z3="14.69275"
                           zFract="0.87251322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36468"
                           xFract="0.87598683"
                           y3="1.92259"
                           yFract="0.43460191"
                           z3="8.46181"
                           zFract="0.50249552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84609"
                           xFract="0.01785971"
                           y3="3.35553"
                           yFract="0.75851662"
                           z3="10.56167"
                           zFract="0.62719346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31014"
                           xFract="0.39605613"
                           y3="4.04132"
                           yFract="0.91353968"
                           z3="4.04499"
                           zFract="0.2402074"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31877"
                           xFract="0.73018916"
                           y3="0.71215"
                           yFract="0.16098213"
                           z3="6.31323"
                           zFract="0.3749044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00688"
                           xFract="0.02940874"
                           y3="2.00416"
                           yFract="0.45303983"
                           z3="0.07412"
                           zFract="0.00440154"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52692"
                           xFract="0.60787549"
                           y3="1.00149"
                           yFract="0.22638721"
                           z3="2.1186"
                           zFract="0.12581079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.43517"
                           xFract="0.35207492"
                           y3="3.86875"
                           yFract="0.87453023"
                           z3="12.63146"
                           zFract="0.75010572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57958"
                           xFract="0.99964351"
                           y3="0.91239"
                           yFract="0.20624663"
                           z3="14.78068"
                           zFract="0.87773485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55334"
                           xFract="0.367171"
                           y3="4.20699"
                           yFract="0.9509893"
                           z3="8.36683"
                           zFract="0.49685524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96974"
                           xFract="0.49312653"
                           y3="0.9513"
                           yFract="0.21504165"
                           z3="10.47001"
                           zFract="0.62175033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05923"
                           xFract="0.41938713"
                           y3="1.87593"
                           yFract="0.42405391"
                           z3="4.28943"
                           zFract="0.25472321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.19344"
                           xFract="0.74454398"
                           y3="2.78828"
                           yFract="0.63029074"
                           z3="6.35461"
                           zFract="0.37736171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36318"
                           xFract="0.01381633"
                           y3="4.21538"
                           yFract="0.95288546"
                           z3="16.74222"
                           zFract="0.9942188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34998"
                           xFract="0.62771644"
                           y3="3.21555"
                           yFract="0.72687486"
                           z3="2.04734"
                           zFract="0.12157909"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89149"
                           xFract="0.37072603"
                           y3="1.73593"
                           yFract="0.3924069"
                           z3="12.65247"
                           zFract="0.75135338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14551"
                           xFract="0.95686276"
                           y3="3.01776"
                           yFract="0.68216486"
                           z3="14.7119"
                           zFract="0.87365042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70099"
                           xFract="0.3565962"
                           y3="1.94087"
                           yFract="0.43873351"
                           z3="8.40675"
                           zFract="0.49922584"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65457"
                           xFract="0.50078215"
                           y3="3.29697"
                           yFract="0.74527969"
                           z3="10.48361"
                           zFract="0.62255795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s10s15s23s24s26;s7s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.574">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31293"
                           xFract="0.90389381"
                           y3="3.99118"
                           yFract="0.90220612"
                           z3="4.16039"
                           zFract="0.2470603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.80567"
                           xFract="0.22668635"
                           y3="0.61017"
                           yFract="0.13792901"
                           z3="6.2787"
                           zFract="0.37285387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47581"
                           xFract="0.5141266"
                           y3="1.99261"
                           yFract="0.4504295"
                           z3="0.08703"
                           zFract="0.00516818"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03836"
                           xFract="0.10661078"
                           y3="1.00969"
                           yFract="0.22824026"
                           z3="2.15285"
                           zFract="0.12784469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14808"
                           xFract="0.85982443"
                           y3="3.8868"
                           yFract="0.878611"
                           z3="12.70597"
                           zFract="0.75453042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03963"
                           xFract="0.50044522"
                           y3="0.8950"
                           yFract="0.20231506"
                           z3="14.69169"
                           zFract="0.87245027"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99255"
                           xFract="0.86964458"
                           y3="4.24307"
                           yFract="0.95914574"
                           z3="8.52666"
                           zFract="0.50634657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43133"
                           xFract="0.99879741"
                           y3="1.16168"
                           yFract="0.26259856"
                           z3="10.59156"
                           zFract="0.62896845"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54198"
                           xFract="0.89264695"
                           y3="1.7629"
                           yFract="0.39850405"
                           z3="4.06037"
                           zFract="0.24112072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3309"
                           xFract="0.25119668"
                           y3="2.79562"
                           yFract="0.63194938"
                           z3="6.3083"
                           zFract="0.37461164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34949"
                           xFract="0.5530582"
                           y3="4.2879"
                           yFract="0.96927919"
                           z3="0.01496"
                           zFract="0.00088838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.13892"
                           xFract="0.14346922"
                           y3="3.24202"
                           yFract="0.73285785"
                           z3="2.07697"
                           zFract="0.12333864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41007"
                           xFract="0.84948104"
                           y3="1.60946"
                           yFract="0.36381893"
                           z3="12.73074"
                           zFract="0.75600136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64555"
                           xFract="0.47309404"
                           y3="3.06762"
                           yFract="0.69343516"
                           z3="14.69451"
                           zFract="0.87261774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36529"
                           xFract="0.87565753"
                           y3="1.91862"
                           yFract="0.43370449"
                           z3="8.44994"
                           zFract="0.50179064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85352"
                           xFract="0.01729355"
                           y3="3.36339"
                           yFract="0.76029337"
                           z3="10.55577"
                           zFract="0.62684309"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30248"
                           xFract="0.39749579"
                           y3="4.04079"
                           yFract="0.91341987"
                           z3="4.04643"
                           zFract="0.24029291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31975"
                           xFract="0.73017304"
                           y3="0.71031"
                           yFract="0.1605662"
                           z3="6.31837"
                           zFract="0.37520963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00716"
                           xFract="0.02956981"
                           y3="2.00607"
                           yFract="0.45347158"
                           z3="0.07174"
                           zFract="0.0042602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5180"
                           xFract="0.60769918"
                           y3="1.01538"
                           yFract="0.22952704"
                           z3="2.12486"
                           zFract="0.12618254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.41846"
                           xFract="0.35482849"
                           y3="3.86417"
                           yFract="0.87349492"
                           z3="12.6277"
                           zFract="0.74988244"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58151"
                           xFract="0.99943361"
                           y3="0.90719"
                           yFract="0.20507117"
                           z3="14.79402"
                           zFract="0.87852703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55529"
                           xFract="0.36662312"
                           y3="4.20552"
                           yFract="0.95065701"
                           z3="8.36693"
                           zFract="0.49686118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95922"
                           xFract="0.49060029"
                           y3="0.94717"
                           yFract="0.21410806"
                           z3="10.47992"
                           zFract="0.62233882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04955"
                           xFract="0.41643421"
                           y3="1.86657"
                           yFract="0.42193808"
                           z3="4.2809"
                           zFract="0.25421666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.18087"
                           xFract="0.74075743"
                           y3="2.77655"
                           yFract="0.62763917"
                           z3="6.36654"
                           zFract="0.37807016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36392"
                           xFract="0.01493169"
                           y3="4.22653"
                           yFract="0.95540591"
                           z3="16.74084"
                           zFract="0.99413685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35177"
                           xFract="0.62951019"
                           y3="3.22832"
                           yFract="0.72976152"
                           z3="2.05296"
                           zFract="0.12191283"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89483"
                           xFract="0.37133128"
                           y3="1.7355"
                           yFract="0.3923097"
                           z3="12.64078"
                           zFract="0.75065918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1513"
                           xFract="0.95750684"
                           y3="3.01343"
                           yFract="0.68118607"
                           z3="14.69797"
                           zFract="0.87282321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70118"
                           xFract="0.3554602"
                           y3="1.93049"
                           yFract="0.43638711"
                           z3="8.41872"
                           zFract="0.49993667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64798"
                           xFract="0.50171865"
                           y3="3.31667"
                           yFract="0.74973287"
                           z3="10.47848"
                           zFract="0.62225331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s10s15s23s24s26;s7s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.575">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31052"
                           xFract="0.90350227"
                           y3="3.99189"
                           yFract="0.90236661"
                           z3="4.15543"
                           zFract="0.24676576"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.79886"
                           xFract="0.22391099"
                           y3="0.59741"
                           yFract="0.13504461"
                           z3="6.28802"
                           zFract="0.37340733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47639"
                           xFract="0.51398245"
                           y3="1.99033"
                           yFract="0.44991411"
                           z3="0.08843"
                           zFract="0.00525132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04107"
                           xFract="0.10533429"
                           y3="1.00309"
                           yFract="0.22674833"
                           z3="2.16574"
                           zFract="0.12861015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1576"
                           xFract="0.86204527"
                           y3="3.88996"
                           yFract="0.87932532"
                           z3="12.70559"
                           zFract="0.75450785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03398"
                           xFract="0.49943522"
                           y3="0.89585"
                           yFract="0.2025072"
                           z3="14.68928"
                           zFract="0.87230716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99203"
                           xFract="0.86927604"
                           y3="4.24071"
                           yFract="0.95861226"
                           z3="8.51491"
                           zFract="0.50564881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43732"
                           xFract="0.99941848"
                           y3="1.1568"
                           yFract="0.26149544"
                           z3="10.57898"
                           zFract="0.6282214"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5523"
                           xFract="0.89500179"
                           y3="1.76586"
                           yFract="0.39917316"
                           z3="4.05598"
                           zFract="0.24086003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32631"
                           xFract="0.25265811"
                           y3="2.8006"
                           yFract="0.63307511"
                           z3="6.31317"
                           zFract="0.37490084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34441"
                           xFract="0.55297582"
                           y3="4.29597"
                           yFract="0.97110341"
                           z3="0.01026"
                           zFract="0.00060928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.12887"
                           xFract="0.14591249"
                           y3="3.24623"
                           yFract="0.73380953"
                           z3="2.07587"
                           zFract="0.12327332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40869"
                           xFract="0.84988904"
                           y3="1.61546"
                           yFract="0.36517523"
                           z3="12.73971"
                           zFract="0.75653403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64688"
                           xFract="0.47193707"
                           y3="3.05508"
                           yFract="0.69060049"
                           z3="14.69682"
                           zFract="0.87275491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36502"
                           xFract="0.87528256"
                           y3="1.91577"
                           yFract="0.43306025"
                           z3="8.43867"
                           zFract="0.50112138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86142"
                           xFract="0.01652123"
                           y3="3.37024"
                           yFract="0.76184181"
                           z3="10.5500"
                           zFract="0.62650045"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29443"
                           xFract="0.39901292"
                           y3="4.04027"
                           yFract="0.91330233"
                           z3="4.04986"
                           zFract="0.2404966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32139"
                           xFract="0.73012789"
                           y3="0.70707"
                           yFract="0.15983379"
                           z3="6.32295"
                           zFract="0.37548161"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00782"
                           xFract="0.02970508"
                           y3="2.00841"
                           yFract="0.45400054"
                           z3="0.06883"
                           zFract="0.0040874"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50927"
                           xFract="0.60755216"
                           y3="1.0292"
                           yFract="0.23265105"
                           z3="2.12995"
                           zFract="0.1264848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40284"
                           xFract="0.35740259"
                           y3="3.85989"
                           yFract="0.87252743"
                           z3="12.62403"
                           zFract="0.7496645"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58323"
                           xFract="0.99917242"
                           y3="0.9019"
                           yFract="0.20387536"
                           z3="14.80617"
                           zFract="0.87924855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55717"
                           xFract="0.36603468"
                           y3="4.20357"
                           yFract="0.95021621"
                           z3="8.36678"
                           zFract="0.49685227"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94891"
                           xFract="0.48833669"
                           y3="0.9450"
                           yFract="0.21361753"
                           z3="10.48991"
                           zFract="0.62293207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03986"
                           xFract="0.4135302"
                           y3="1.85766"
                           yFract="0.41992398"
                           z3="4.27198"
                           zFract="0.25368696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16849"
                           xFract="0.73715275"
                           y3="2.7661"
                           yFract="0.62527694"
                           z3="6.3782"
                           zFract="0.37876258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36343"
                           xFract="0.01618839"
                           y3="4.2368"
                           yFract="0.95772745"
                           z3="16.74072"
                           zFract="0.99412973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.3534"
                           xFract="0.63126018"
                           y3="3.24098"
                           yFract="0.73262331"
                           z3="2.05911"
                           zFract="0.12227804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89766"
                           xFract="0.37177792"
                           y3="1.73455"
                           yFract="0.39209495"
                           z3="12.6290"
                           zFract="0.74995964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15781"
                           xFract="0.95837099"
                           y3="3.0098"
                           yFract="0.68036551"
                           z3="14.68513"
                           zFract="0.87206072"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70214"
                           xFract="0.35456309"
                           y3="1.92089"
                           yFract="0.43421703"
                           z3="8.43039"
                           zFract="0.50062968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64252"
                           xFract="0.50273057"
                           y3="3.33508"
                           yFract="0.75389445"
                           z3="10.47374"
                           zFract="0.62197183"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s8;;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s15;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s10s15s23s24s26;s7s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.576">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30827"
                           xFract="0.90317595"
                           y3="3.9929"
                           yFract="0.90259492"
                           z3="4.15142"
                           zFract="0.24652763"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.79221"
                           xFract="0.22112401"
                           y3="0.58427"
                           yFract="0.13207432"
                           z3="6.29731"
                           zFract="0.37395901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47719"
                           xFract="0.51385989"
                           y3="1.98786"
                           yFract="0.44935576"
                           z3="0.08867"
                           zFract="0.00526557"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04319"
                           xFract="0.104214"
                           y3="0.99685"
                           yFract="0.22533777"
                           z3="2.17773"
                           zFract="0.12932216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.16648"
                           xFract="0.86417246"
                           y3="3.8934"
                           yFract="0.88010293"
                           z3="12.70458"
                           zFract="0.75444788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02794"
                           xFract="0.49824941"
                           y3="0.89582"
                           yFract="0.20250042"
                           z3="14.68751"
                           zFract="0.87220205"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99172"
                           xFract="0.86882881"
                           y3="4.23729"
                           yFract="0.95783917"
                           z3="8.50286"
                           zFract="0.50493323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.66436"
                           xFract="0.00013758"
                           y3="1.15192"
                           yFract="0.26039119"
                           z3="10.56707"
                           zFract="0.62751413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56301"
                           xFract="0.89750306"
                           y3="1.76944"
                           yFract="0.39998242"
                           z3="4.05322"
                           zFract="0.24069613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3225"
                           xFract="0.25397249"
                           y3="2.80563"
                           yFract="0.63421214"
                           z3="6.31741"
                           zFract="0.37515263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.33848"
                           xFract="0.5526355"
                           y3="4.30323"
                           yFract="0.97274453"
                           z3="0.00542"
                           zFract="0.00032186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.12048"
                           xFract="0.14802175"
                           y3="3.25036"
                           yFract="0.73474311"
                           z3="2.0740"
                           zFract="0.12316227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40735"
                           xFract="0.85031277"
                           y3="1.62153"
                           yFract="0.36654735"
                           z3="12.74751"
                           zFract="0.75699723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64829"
                           xFract="0.47088393"
                           y3="3.04332"
                           yFract="0.68794215"
                           z3="14.69965"
                           zFract="0.87292297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3639"
                           xFract="0.87486325"
                           y3="1.9140"
                           yFract="0.43266014"
                           z3="8.42808"
                           zFract="0.5004925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86974"
                           xFract="0.01554124"
                           y3="3.37598"
                           yFract="0.76313933"
                           z3="10.54433"
                           zFract="0.62616374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28605"
                           xFract="0.40059692"
                           y3="4.03977"
                           yFract="0.9131893"
                           z3="4.0552"
                           zFract="0.24081371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32363"
                           xFract="0.73005101"
                           y3="0.70251"
                           yFract="0.15880301"
                           z3="6.3269"
                           zFract="0.37571618"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.00882"
                           xFract="0.02982918"
                           y3="2.01124"
                           yFract="0.45464026"
                           z3="0.06549"
                           zFract="0.00388905"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50077"
                           xFract="0.60743661"
                           y3="1.0429"
                           yFract="0.23574793"
                           z3="2.13388"
                           zFract="0.12671818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38832"
                           xFract="0.35979752"
                           y3="3.85593"
                           yFract="0.87163228"
                           z3="12.62047"
                           zFract="0.74945309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58466"
                           xFract="0.99884429"
                           y3="0.89652"
                           yFract="0.20265922"
                           z3="14.8170"
                           zFract="0.87989167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55897"
                           xFract="0.36541104"
                           y3="4.20117"
                           yFract="0.94967369"
                           z3="8.36643"
                           zFract="0.49683148"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9389"
                           xFract="0.48635674"
                           y3="0.94482"
                           yFract="0.21357684"
                           z3="10.4999"
                           zFract="0.62352531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03031"
                           xFract="0.41070332"
                           y3="1.84919"
                           yFract="0.41800933"
                           z3="4.26284"
                           zFract="0.25314419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15632"
                           xFract="0.73372707"
                           y3="2.75687"
                           yFract="0.6231905"
                           z3="6.38946"
                           zFract="0.37943124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36175"
                           xFract="0.01756275"
                           y3="4.24605"
                           yFract="0.95981841"
                           z3="16.74186"
                           zFract="0.99419742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35485"
                           xFract="0.63295121"
                           y3="3.25343"
                           yFract="0.73543763"
                           z3="2.06559"
                           zFract="0.12266285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90001"
                           xFract="0.37207296"
                           y3="1.73309"
                           yFract="0.39176492"
                           z3="12.61721"
                           zFract="0.7492595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16498"
                           xFract="0.95944911"
                           y3="3.00692"
                           yFract="0.67971449"
                           z3="14.67354"
                           zFract="0.87137246"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70383"
                           xFract="0.35390383"
                           y3="1.91213"
                           yFract="0.43223684"
                           z3="8.44174"
                           zFract="0.50130369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63821"
                           xFract="0.50380938"
                           y3="3.35209"
                           yFract="0.75773955"
                           z3="10.46933"
                           zFract="0.62170995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a12 a28" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6;s5s6;;s8;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.577">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30623"
                           xFract="0.90291222"
                           y3="3.9941"
                           yFract="0.90286618"
                           z3="4.14849"
                           zFract="0.24635364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.78572"
                           xFract="0.2183367"
                           y3="0.57085"
                           yFract="0.12904073"
                           z3="6.30648"
                           zFract="0.37450356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47818"
                           xFract="0.51376661"
                           y3="1.98532"
                           yFract="0.4487816"
                           z3="0.08787"
                           zFract="0.00521807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04473"
                           xFract="0.10325923"
                           y3="0.99107"
                           yFract="0.22403121"
                           z3="2.1887"
                           zFract="0.12997361"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17472"
                           xFract="0.86621054"
                           y3="3.89716"
                           yFract="0.88095288"
                           z3="12.70296"
                           zFract="0.75435167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02157"
                           xFract="0.49689953"
                           y3="0.89491"
                           yFract="0.20229471"
                           z3="14.68633"
                           zFract="0.87213198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99159"
                           xFract="0.86829701"
                           y3="4.23281"
                           yFract="0.95682647"
                           z3="8.49056"
                           zFract="0.50420281"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.6575"
                           xFract="0.00094366"
                           y3="1.14717"
                           yFract="0.25931745"
                           z3="10.55586"
                           zFract="0.62684844"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57399"
                           xFract="0.90012162"
                           y3="1.77359"
                           yFract="0.40092053"
                           z3="4.05212"
                           zFract="0.24063081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31947"
                           xFract="0.25512852"
                           y3="2.81061"
                           yFract="0.63533787"
                           z3="6.32102"
                           zFract="0.375367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.33179"
                           xFract="0.55205371"
                           y3="4.30967"
                           yFract="0.97420029"
                           z3="0.00049"
                           zFract="0.0000291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.11368"
                           xFract="0.14981183"
                           y3="3.25442"
                           yFract="0.73566088"
                           z3="2.0714"
                           zFract="0.12300787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40613"
                           xFract="0.85075435"
                           y3="1.62755"
                           yFract="0.36790817"
                           z3="12.75402"
                           zFract="0.75738382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6498"
                           xFract="0.46994191"
                           y3="3.03237"
                           yFract="0.6854669"
                           z3="14.70294"
                           zFract="0.87311834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36199"
                           xFract="0.87440796"
                           y3="1.91328"
                           yFract="0.43249738"
                           z3="8.41825"
                           zFract="0.49990876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.87842"
                           xFract="0.01435739"
                           y3="3.38054"
                           yFract="0.76417012"
                           z3="10.53876"
                           zFract="0.62583297"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27738"
                           xFract="0.40224673"
                           y3="4.03935"
                           yFract="0.91309436"
                           z3="4.06232"
                           zFract="0.24123652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32644"
                           xFract="0.72994669"
                           y3="0.69672"
                           yFract="0.15749418"
                           z3="6.33015"
                           zFract="0.37590918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01017"
                           xFract="0.02993901"
                           y3="2.01455"
                           yFract="0.45538848"
                           z3="0.06181"
                           zFract="0.00367052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49251"
                           xFract="0.60734769"
                           y3="1.05642"
                           yFract="0.23880412"
                           z3="2.13672"
                           zFract="0.12688683"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3749"
                           xFract="0.36201666"
                           y3="3.85232"
                           yFract="0.87081624"
                           z3="12.61708"
                           zFract="0.74925178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58575"
                           xFract="0.9984383"
                           y3="0.89104"
                           yFract="0.20142046"
                           z3="14.8264"
                           zFract="0.88044988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56066"
                           xFract="0.36476034"
                           y3="4.19834"
                           yFract="0.94903397"
                           z3="8.36595"
                           zFract="0.49680298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92927"
                           xFract="0.4846761"
                           y3="0.94663"
                           yFract="0.21398599"
                           z3="10.5098"
                           zFract="0.62411322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02101"
                           xFract="0.40797738"
                           y3="1.84118"
                           yFract="0.41619867"
                           z3="4.25367"
                           zFract="0.25259964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1444"
                           xFract="0.73048031"
                           y3="2.74879"
                           yFract="0.62136402"
                           z3="6.40021"
                           zFract="0.38006962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35892"
                           xFract="0.01903566"
                           y3="4.25418"
                           yFract="0.96165619"
                           z3="16.74425"
                           zFract="0.99433935"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35607"
                           xFract="0.63456555"
                           y3="3.2656"
                           yFract="0.73818866"
                           z3="2.07223"
                           zFract="0.12305716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90188"
                           xFract="0.37222429"
                           y3="1.73119"
                           yFract="0.39133542"
                           z3="12.60548"
                           zFract="0.74856293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17276"
                           xFract="0.96073707"
                           y3="3.00484"
                           yFract="0.6792443"
                           z3="14.66331"
                           zFract="0.87076496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70619"
                           xFract="0.35347181"
                           y3="1.90422"
                           yFract="0.43044878"
                           z3="8.45275"
                           zFract="0.5019575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6350"
                           xFract="0.50494191"
                           y3="3.36767"
                           yFract="0.76126141"
                           z3="10.46522"
                           zFract="0.62146588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s3;s4;s5s6;s5s6;;s8;s1s10s12;s2s9s15;s3s4s11s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17;s1s2s7s10s15s18s25;;s1s3s4s11s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.578">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30443"
                           xFract="0.90270226"
                           y3="3.99536"
                           yFract="0.903151"
                           z3="4.14674"
                           zFract="0.24624971"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.7794"
                           xFract="0.21556119"
                           y3="0.55724"
                           yFract="0.12596419"
                           z3="6.31543"
                           zFract="0.37503505"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.47932"
                           xFract="0.51371061"
                           y3="1.98285"
                           yFract="0.44822325"
                           z3="0.08614"
                           zFract="0.00511533"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04575"
                           xFract="0.1024673"
                           y3="0.98583"
                           yFract="0.2228467"
                           z3="2.19852"
                           zFract="0.13055676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18232"
                           xFract="0.86815836"
                           y3="3.90123"
                           yFract="0.8818729"
                           z3="12.70075"
                           zFract="0.75422043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01491"
                           xFract="0.49539455"
                           y3="0.89313"
                           yFract="0.20189234"
                           z3="14.68567"
                           zFract="0.87209278"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99159"
                           xFract="0.8676765"
                           y3="4.22732"
                           yFract="0.95558545"
                           z3="8.47804"
                           zFract="0.50345932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.65041"
                           xFract="0.00182076"
                           y3="1.14265"
                           yFract="0.25829571"
                           z3="10.54539"
                           zFract="0.62622669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58513"
                           xFract="0.90283591"
                           y3="1.77831"
                           yFract="0.40198748"
                           z3="4.05264"
                           zFract="0.24066169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31723"
                           xFract="0.25611181"
                           y3="2.81543"
                           yFract="0.63642743"
                           z3="6.32404"
                           zFract="0.37554634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.32444"
                           xFract="0.55124891"
                           y3="4.31528"
                           yFract="0.97546843"
                           z3="16.83511"
                           zFract="0.99973497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10841"
                           xFract="0.15129788"
                           y3="3.25844"
                           yFract="0.7365696"
                           z3="2.06814"
                           zFract="0.12281428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40512"
                           xFract="0.85122009"
                           y3="1.63342"
                           yFract="0.36923508"
                           z3="12.75915"
                           zFract="0.75768846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65143"
                           xFract="0.46911719"
                           y3="3.02225"
                           yFract="0.68317928"
                           z3="14.70664"
                           zFract="0.87333806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35936"
                           xFract="0.87392474"
                           y3="1.91356"
                           yFract="0.43256068"
                           z3="8.40924"
                           zFract="0.49937371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.88742"
                           xFract="0.01296962"
                           y3="3.38385"
                           yFract="0.76491834"
                           z3="10.53326"
                           zFract="0.62550636"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26848"
                           xFract="0.40395174"
                           y3="4.03902"
                           yFract="0.91301977"
                           z3="4.07109"
                           zFract="0.24175732"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32974"
                           xFract="0.72980945"
                           y3="0.68979"
                           yFract="0.15592765"
                           z3="6.33265"
                           zFract="0.37605764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01185"
                           xFract="0.03004301"
                           y3="2.01838"
                           yFract="0.45625426"
                           z3="0.05786"
                           zFract="0.00343595"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48452"
                           xFract="0.60729015"
                           y3="1.06975"
                           yFract="0.24181737"
                           z3="2.13853"
                           zFract="0.12699431"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.36257"
                           xFract="0.36406311"
                           y3="3.84907"
                           yFract="0.87008158"
                           z3="12.61389"
                           zFract="0.74906235"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58641"
                           xFract="0.99793569"
                           y3="0.88545"
                           yFract="0.20015684"
                           z3="14.83432"
                           zFract="0.8809202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56223"
                           xFract="0.36408566"
                           y3="4.19509"
                           yFract="0.9482993"
                           z3="8.36542"
                           zFract="0.49677151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92011"
                           xFract="0.48330787"
                           y3="0.95039"
                           yFract="0.21483593"
                           z3="10.51955"
                           zFract="0.62469221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01208"
                           xFract="0.4053736"
                           y3="1.83361"
                           yFract="0.41448747"
                           z3="4.24463"
                           zFract="0.25206281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13274"
                           xFract="0.72740199"
                           y3="2.74175"
                           yFract="0.61977262"
                           z3="6.41037"
                           zFract="0.38067296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35502"
                           xFract="0.02058467"
                           y3="4.26113"
                           yFract="0.96322724"
                           z3="16.74789"
                           zFract="0.99455551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35702"
                           xFract="0.63608749"
                           y3="3.27742"
                           yFract="0.74086057"
                           z3="2.07888"
                           zFract="0.12345206"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90327"
                           xFract="0.37223644"
                           y3="1.72889"
                           yFract="0.39081551"
                           z3="12.5939"
                           zFract="0.74787526"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18109"
                           xFract="0.96222312"
                           y3="3.00356"
                           yFract="0.67895496"
                           z3="14.65454"
                           zFract="0.87024416"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.70919"
                           xFract="0.35326228"
                           y3="1.89717"
                           yFract="0.42885513"
                           z3="8.46341"
                           zFract="0.50259054"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63287"
                           xFract="0.50611971"
                           y3="3.38178"
                           yFract="0.76445097"
                           z3="10.46135"
                           zFract="0.62123606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17s20;s1s2s7s10s15s18s25;s11;s1s3s4s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.579">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30293"
                           xFract="0.90254763"
                           y3="3.99659"
                           yFract="0.90342904"
                           z3="4.14627"
                           zFract="0.2462218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.77326"
                           xFract="0.21281075"
                           y3="0.54354"
                           yFract="0.1228673"
                           z3="6.32409"
                           zFract="0.37554931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48059"
                           xFract="0.51370379"
                           y3="1.98059"
                           yFract="0.44771238"
                           z3="0.08359"
                           zFract="0.0049639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04628"
                           xFract="0.1018425"
                           y3="0.98122"
                           yFract="0.22180461"
                           z3="2.20708"
                           zFract="0.13106508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18927"
                           xFract="0.87001624"
                           y3="3.90563"
                           yFract="0.88286752"
                           z3="12.69799"
                           zFract="0.75405654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00804"
                           xFract="0.49375239"
                           y3="0.8905"
                           yFract="0.20129783"
                           z3="14.68547"
                           zFract="0.87208091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99169"
                           xFract="0.86696707"
                           y3="4.22087"
                           yFract="0.95412743"
                           z3="8.46534"
                           zFract="0.50270515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.64321"
                           xFract="0.00275556"
                           y3="1.13845"
                           yFract="0.2573463"
                           z3="10.53567"
                           zFract="0.62564948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59631"
                           xFract="0.90561908"
                           y3="1.78357"
                           yFract="0.40317651"
                           z3="4.05474"
                           zFract="0.24078639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3158"
                           xFract="0.25690941"
                           y3="2.82001"
                           yFract="0.63746274"
                           z3="6.3265"
                           zFract="0.37569243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.31655"
                           xFract="0.55024233"
                           y3="4.32004"
                           yFract="0.97654443"
                           z3="16.83016"
                           zFract="0.99944102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10457"
                           xFract="0.15250058"
                           y3="3.26243"
                           yFract="0.73747154"
                           z3="2.06431"
                           zFract="0.12258684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40436"
                           xFract="0.85170877"
                           y3="1.63906"
                           yFract="0.37051"
                           z3="12.76285"
                           zFract="0.75790818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65318"
                           xFract="0.46840978"
                           y3="3.01296"
                           yFract="0.68107927"
                           z3="14.7107"
                           zFract="0.87357916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35607"
                           xFract="0.87341518"
                           y3="1.91475"
                           yFract="0.43282967"
                           z3="8.40108"
                           zFract="0.49888914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.89667"
                           xFract="0.01138937"
                           y3="3.38589"
                           yFract="0.76537948"
                           z3="10.52781"
                           zFract="0.62518272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25939"
                           xFract="0.40571089"
                           y3="4.03884"
                           yFract="0.91297908"
                           z3="4.08134"
                           zFract="0.242366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33349"
                           xFract="0.72964502"
                           y3="0.68184"
                           yFract="0.15413056"
                           z3="6.33437"
                           zFract="0.37615978"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01382"
                           xFract="0.03014675"
                           y3="2.02271"
                           yFract="0.45723305"
                           z3="0.05369"
                           zFract="0.00318832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47684"
                           xFract="0.60726618"
                           y3="1.08284"
                           yFract="0.24477636"
                           z3="2.13942"
                           zFract="0.12704717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3513"
                           xFract="0.36594613"
                           y3="3.84621"
                           yFract="0.86943508"
                           z3="12.61092"
                           zFract="0.74888598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58661"
                           xFract="0.99732947"
                           y3="0.87974"
                           yFract="0.1988661"
                           z3="14.84069"
                           zFract="0.88129848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56365"
                           xFract="0.36339739"
                           y3="4.19146"
                           yFract="0.94747874"
                           z3="8.36491"
                           zFract="0.49674122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91147"
                           xFract="0.48225392"
                           y3="0.95603"
                           yFract="0.21611085"
                           z3="10.52906"
                           zFract="0.62525695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00364"
                           xFract="0.40291774"
                           y3="1.8265"
                           yFract="0.41288026"
                           z3="4.23585"
                           zFract="0.25154142"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12135"
                           xFract="0.72448165"
                           y3="2.73564"
                           yFract="0.61839146"
                           z3="6.41986"
                           zFract="0.38123651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3501"
                           xFract="0.02219547"
                           y3="4.26686"
                           yFract="0.96452251"
                           z3="16.75277"
                           zFract="0.9948453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35765"
                           xFract="0.63750157"
                           y3="3.28884"
                           yFract="0.74344206"
                           z3="2.08538"
                           zFract="0.12383806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.9042"
                           xFract="0.37212238"
                           y3="1.72627"
                           yFract="0.39022326"
                           z3="12.58254"
                           zFract="0.74720066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18993"
                           xFract="0.96390395"
                           y3="3.00312"
                           yFract="0.6788555"
                           z3="14.64732"
                           zFract="0.86981541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71275"
                           xFract="0.35325957"
                           y3="1.89098"
                           yFract="0.42745589"
                           z3="8.47372"
                           zFract="0.50320279"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63177"
                           xFract="0.50733414"
                           y3="3.39443"
                           yFract="0.7673105"
                           z3="10.45769"
                           zFract="0.62101872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s5s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.580">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30175"
                           xFract="0.90244435"
                           y3="3.99772"
                           yFract="0.90368448"
                           z3="4.14715"
                           zFract="0.24627406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.76731"
                           xFract="0.21009638"
                           y3="0.52983"
                           yFract="0.11976816"
                           z3="6.33239"
                           zFract="0.3760422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48194"
                           xFract="0.51374768"
                           y3="1.97864"
                           yFract="0.44727158"
                           z3="0.0803"
                           zFract="0.00476853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04637"
                           xFract="0.10138069"
                           y3="0.97729"
                           yFract="0.22091624"
                           z3="2.2143"
                           zFract="0.13149383"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1956"
                           xFract="0.87178891"
                           y3="3.91035"
                           yFract="0.88393448"
                           z3="12.69471"
                           zFract="0.75386176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00099"
                           xFract="0.49198119"
                           y3="0.88704"
                           yFract="0.20051569"
                           z3="14.68565"
                           zFract="0.8720916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99183"
                           xFract="0.866166"
                           y3="4.21354"
                           yFract="0.95247049"
                           z3="8.45251"
                           zFract="0.50194325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.63602"
                           xFract="0.00373361"
                           y3="1.13465"
                           yFract="0.25648731"
                           z3="10.52669"
                           zFract="0.62511621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.60741"
                           xFract="0.90844648"
                           y3="1.78936"
                           yFract="0.40448534"
                           z3="4.05837"
                           zFract="0.24100196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31519"
                           xFract="0.25750692"
                           y3="2.82424"
                           yFract="0.63841893"
                           z3="6.32841"
                           zFract="0.37580585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.3082"
                           xFract="0.54905188"
                           y3="4.32397"
                           yFract="0.9774328"
                           z3="16.82526"
                           zFract="0.99915004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10207"
                           xFract="0.15344209"
                           y3="3.26643"
                           yFract="0.73837574"
                           z3="2.06001"
                           zFract="0.12233149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4039"
                           xFract="0.8522234"
                           y3="1.64441"
                           yFract="0.37171937"
                           z3="12.76507"
                           zFract="0.75804001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65509"
                           xFract="0.46782749"
                           y3="3.0045"
                           yFract="0.67916689"
                           z3="14.71506"
                           zFract="0.87383808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35221"
                           xFract="0.8728901"
                           y3="1.91679"
                           yFract="0.43329081"
                           z3="8.39381"
                           zFract="0.49845742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.90608"
                           xFract="0.00963538"
                           y3="3.38667"
                           yFract="0.76555579"
                           z3="10.5224"
                           zFract="0.62486145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25016"
                           xFract="0.40751667"
                           y3="4.03883"
                           yFract="0.91297682"
                           z3="4.09293"
                           zFract="0.24305426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33763"
                           xFract="0.72945069"
                           y3="0.67295"
                           yFract="0.15212098"
                           z3="6.33529"
                           zFract="0.37621441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01608"
                           xFract="0.03024797"
                           y3="2.02752"
                           yFract="0.45832035"
                           z3="0.04935"
                           zFract="0.0029306"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4695"
                           xFract="0.60728051"
                           y3="1.09568"
                           yFract="0.24767883"
                           z3="2.1395"
                           zFract="0.12705192"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.34108"
                           xFract="0.36766654"
                           y3="3.84373"
                           yFract="0.86887448"
                           z3="12.60821"
                           zFract="0.74872505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58628"
                           xFract="0.99660367"
                           y3="0.87389"
                           yFract="0.19754371"
                           z3="14.84552"
                           zFract="0.8815853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56491"
                           xFract="0.36270089"
                           y3="4.18748"
                           yFract="0.94657906"
                           z3="8.36449"
                           zFract="0.49671628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90344"
                           xFract="0.48152058"
                           y3="0.96345"
                           yFract="0.21778814"
                           z3="10.53825"
                           zFract="0.62580269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99578"
                           xFract="0.40062628"
                           y3="1.81984"
                           yFract="0.41137476"
                           z3="4.22747"
                           zFract="0.25104378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11025"
                           xFract="0.7217085"
                           y3="2.73033"
                           yFract="0.61719113"
                           z3="6.42858"
                           zFract="0.38175434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34425"
                           xFract="0.0238493"
                           y3="4.27136"
                           yFract="0.96553973"
                           z3="16.75887"
                           zFract="0.99520754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.3579"
                           xFract="0.63878926"
                           y3="3.2998"
                           yFract="0.74591957"
                           z3="2.09161"
                           zFract="0.12420802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90466"
                           xFract="0.37188579"
                           y3="1.72338"
                           yFract="0.38956997"
                           z3="12.57153"
                           zFract="0.74654684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19922"
                           xFract="0.96576668"
                           y3="3.00351"
                           yFract="0.67894366"
                           z3="14.64167"
                           zFract="0.86947989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71681"
                           xFract="0.35344856"
                           y3="1.88562"
                           yFract="0.42624426"
                           z3="8.48363"
                           zFract="0.50379128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63163"
                           xFract="0.50857487"
                           y3="3.40565"
                           yFract="0.76984678"
                           z3="10.4542"
                           zFract="0.62081147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.581">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30093"
                           xFract="0.90239006"
                           y3="3.99866"
                           yFract="0.90389697"
                           z3="4.14945"
                           zFract="0.24641064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.76156"
                           xFract="0.20742794"
                           y3="0.51618"
                           yFract="0.11668258"
                           z3="6.34029"
                           zFract="0.37651133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48336"
                           xFract="0.51385386"
                           y3="1.97712"
                           yFract="0.44692799"
                           z3="0.07635"
                           zFract="0.00453396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04606"
                           xFract="0.10108309"
                           y3="0.97412"
                           yFract="0.22019966"
                           z3="2.22009"
                           zFract="0.13183767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.20131"
                           xFract="0.87347524"
                           y3="3.91538"
                           yFract="0.88507151"
                           z3="12.69094"
                           zFract="0.75363788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99383"
                           xFract="0.49009802"
                           y3="0.88278"
                           yFract="0.19955272"
                           z3="14.68616"
                           zFract="0.87212188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99198"
                           xFract="0.86527421"
                           y3="4.20539"
                           yFract="0.95062818"
                           z3="8.4396"
                           zFract="0.50117661"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.62893"
                           xFract="0.00474182"
                           y3="1.13129"
                           yFract="0.25572779"
                           z3="10.51842"
                           zFract="0.62462511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.61834"
                           xFract="0.91129712"
                           y3="1.79565"
                           yFract="0.4059072"
                           z3="4.06346"
                           zFract="0.24130422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3154"
                           xFract="0.25789305"
                           y3="2.82802"
                           yFract="0.6392734"
                           z3="6.32981"
                           zFract="0.37588899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2995"
                           xFract="0.54769798"
                           y3="4.32706"
                           yFract="0.97813129"
                           z3="16.82046"
                           zFract="0.998865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10082"
                           xFract="0.15414455"
                           y3="3.27048"
                           yFract="0.73929124"
                           z3="2.05535"
                           zFract="0.12205476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40374"
                           xFract="0.85275607"
                           y3="1.6494"
                           yFract="0.37284736"
                           z3="12.76578"
                           zFract="0.75808217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65717"
                           xFract="0.46737117"
                           y3="2.99686"
                           yFract="0.67743987"
                           z3="14.71966"
                           zFract="0.87411124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.34787"
                           xFract="0.87235356"
                           y3="1.91956"
                           yFract="0.43391697"
                           z3="8.38743"
                           zFract="0.49807855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91559"
                           xFract="0.00771828"
                           y3="3.38618"
                           yFract="0.76544503"
                           z3="10.5170"
                           zFract="0.62454078"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24083"
                           xFract="0.40936576"
                           y3="4.03903"
                           yFract="0.91302204"
                           z3="4.10568"
                           zFract="0.24381141"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34211"
                           xFract="0.72922912"
                           y3="0.66323"
                           yFract="0.14992377"
                           z3="6.33541"
                           zFract="0.37622154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0186"
                           xFract="0.03034803"
                           y3="2.03277"
                           yFract="0.45950711"
                           z3="0.04486"
                           zFract="0.00266396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46256"
                           xFract="0.60734263"
                           y3="1.10825"
                           yFract="0.25052028"
                           z3="2.13887"
                           zFract="0.1270145"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.33186"
                           xFract="0.3692364"
                           y3="3.84165"
                           yFract="0.8684043"
                           z3="12.60575"
                           zFract="0.74857896"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5854"
                           xFract="0.99574986"
                           y3="0.86786"
                           yFract="0.19618063"
                           z3="14.84881"
                           zFract="0.88178068"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56599"
                           xFract="0.36200119"
                           y3="4.18316"
                           yFract="0.94560253"
                           z3="8.36423"
                           zFract="0.49670084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89609"
                           xFract="0.48110685"
                           y3="0.97252"
                           yFract="0.21983841"
                           z3="10.54704"
                           zFract="0.62632467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98862"
                           xFract="0.39852385"
                           y3="1.81364"
                           yFract="0.40997325"
                           z3="4.2196"
                           zFract="0.25057643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09944"
                           xFract="0.71906671"
                           y3="2.72568"
                           yFract="0.61613999"
                           z3="6.43647"
                           zFract="0.38222288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33757"
                           xFract="0.0255266"
                           y3="4.27463"
                           yFract="0.96627892"
                           z3="16.76616"
                           zFract="0.99564045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35773"
                           xFract="0.63994162"
                           y3="3.31029"
                           yFract="0.74829083"
                           z3="2.09747"
                           zFract="0.12455601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90465"
                           xFract="0.37153458"
                           y3="1.72029"
                           yFract="0.38887148"
                           z3="12.56095"
                           zFract="0.74591856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20892"
                           xFract="0.96780349"
                           y3="3.00473"
                           yFract="0.67921945"
                           z3="14.63763"
                           zFract="0.86923998"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72131"
                           xFract="0.35381524"
                           y3="1.88107"
                           yFract="0.42521573"
                           z3="8.49315"
                           zFract="0.50435662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63238"
                           xFract="0.50983386"
                           y3="3.41549"
                           yFract="0.77207111"
                           z3="10.45084"
                           zFract="0.62061194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.582">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3005"
                           xFract="0.902385"
                           y3="3.99936"
                           yFract="0.9040552"
                           z3="4.1532"
                           zFract="0.24663333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75603"
                           xFract="0.20481726"
                           y3="0.50266"
                           yFract="0.11362638"
                           z3="6.34774"
                           zFract="0.37695374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48481"
                           xFract="0.5140247"
                           y3="1.97612"
                           yFract="0.44670194"
                           z3="0.07181"
                           zFract="0.00426436"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04542"
                           xFract="0.10094051"
                           y3="0.97175"
                           yFract="0.21966392"
                           z3="2.22439"
                           zFract="0.13209302"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.20642"
                           xFract="0.87507802"
                           y3="3.92071"
                           yFract="0.88627636"
                           z3="12.68672"
                           zFract="0.75338728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9866"
                           xFract="0.48811752"
                           y3="0.87778"
                           yFract="0.19842247"
                           z3="14.68691"
                           zFract="0.87216642"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99209"
                           xFract="0.86429434"
                           y3="4.19653"
                           yFract="0.94862538"
                           z3="8.42669"
                           zFract="0.50040996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.62203"
                           xFract="0.00576822"
                           y3="1.12842"
                           yFract="0.25507902"
                           z3="10.51084"
                           zFract="0.62417498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.62899"
                           xFract="0.91414606"
                           y3="1.80241"
                           yFract="0.40743529"
                           z3="4.06993"
                           zFract="0.24168843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31645"
                           xFract="0.2580537"
                           y3="2.83126"
                           yFract="0.6400058"
                           z3="6.33073"
                           zFract="0.37594362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.29055"
                           xFract="0.54620132"
                           y3="4.32932"
                           yFract="0.97864216"
                           z3="16.81577"
                           zFract="0.99858649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10074"
                           xFract="0.15462701"
                           y3="3.27461"
                           yFract="0.74022483"
                           z3="2.05045"
                           zFract="0.12176378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40391"
                           xFract="0.8533104"
                           y3="1.65401"
                           yFract="0.37388945"
                           z3="12.76499"
                           zFract="0.75803526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65944"
                           xFract="0.46704134"
                           y3="2.99001"
                           yFract="0.67589143"
                           z3="14.72444"
                           zFract="0.8743951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.34311"
                           xFract="0.87180713"
                           y3="1.92297"
                           yFract="0.4346878"
                           z3="8.38195"
                           zFract="0.49775312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92511"
                           xFract="0.00565793"
                           y3="3.38444"
                           yFract="0.7650517"
                           z3="10.51158"
                           zFract="0.62421892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23145"
                           xFract="0.4112529"
                           y3="4.03948"
                           yFract="0.91312376"
                           z3="4.11945"
                           zFract="0.24462913"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34687"
                           xFract="0.72898098"
                           y3="0.65279"
                           yFract="0.14756381"
                           z3="6.33473"
                           zFract="0.37618116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02134"
                           xFract="0.03044909"
                           y3="2.03841"
                           yFract="0.46078203"
                           z3="0.04024"
                           zFract="0.00238961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45605"
                           xFract="0.60745841"
                           y3="1.12055"
                           yFract="0.25330069"
                           z3="2.13766"
                           zFract="0.12694265"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.32363"
                           xFract="0.37065766"
                           y3="3.83997"
                           yFract="0.86802454"
                           z3="12.60358"
                           zFract="0.7484501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58392"
                           xFract="0.99475485"
                           y3="0.86162"
                           yFract="0.19477008"
                           z3="14.85059"
                           zFract="0.88188638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56685"
                           xFract="0.36131179"
                           y3="4.17855"
                           yFract="0.94456044"
                           z3="8.3642"
                           zFract="0.49669906"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88952"
                           xFract="0.48101761"
                           y3="0.98311"
                           yFract="0.22223228"
                           z3="10.55534"
                           zFract="0.62681756"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98225"
                           xFract="0.39662693"
                           y3="1.80789"
                           yFract="0.40867346"
                           z3="4.21235"
                           zFract="0.25014589"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08891"
                           xFract="0.71653852"
                           y3="2.72155"
                           yFract="0.61520641"
                           z3="6.44347"
                           zFract="0.38263856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33017"
                           xFract="0.02720923"
                           y3="4.2767"
                           yFract="0.96674684"
                           z3="16.7746"
                           zFract="0.99614165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35708"
                           xFract="0.64094349"
                           y3="3.32028"
                           yFract="0.75054907"
                           z3="2.10286"
                           zFract="0.12487609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90417"
                           xFract="0.37107667"
                           y3="1.71707"
                           yFract="0.3881436"
                           z3="12.55094"
                           zFract="0.74532413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21898"
                           xFract="0.97000007"
                           y3="3.00674"
                           yFract="0.67967381"
                           z3="14.6352"
                           zFract="0.86909568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72618"
                           xFract="0.35434251"
                           y3="1.8773"
                           yFract="0.42436353"
                           z3="8.50223"
                           zFract="0.50489582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63394"
                           xFract="0.51110336"
                           y3="3.42402"
                           yFract="0.77399932"
                           z3="10.44759"
                           zFract="0.62041894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s10s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.583">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30049"
                           xFract="0.90243051"
                           y3="3.99978"
                           yFract="0.90415014"
                           z3="4.15843"
                           zFract="0.24694391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75076"
                           xFract="0.20228008"
                           y3="0.48934"
                           yFract="0.11061539"
                           z3="6.3547"
                           zFract="0.37736705"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48627"
                           xFract="0.51426644"
                           y3="1.97573"
                           yFract="0.44661378"
                           z3="0.06674"
                           zFract="0.00396328"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04448"
                           xFract="0.10095273"
                           y3="0.97023"
                           yFract="0.21932033"
                           z3="2.22716"
                           zFract="0.13225751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21096"
                           xFract="0.87659974"
                           y3="3.92631"
                           yFract="0.88754224"
                           z3="12.68208"
                           zFract="0.75311174"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97935"
                           xFract="0.48605511"
                           y3="0.87209"
                           yFract="0.19713624"
                           z3="14.68783"
                           zFract="0.87222105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99214"
                           xFract="0.86323152"
                           y3="4.18704"
                           yFract="0.94648017"
                           z3="8.41383"
                           zFract="0.49964628"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.61539"
                           xFract="0.00680362"
                           y3="1.12608"
                           yFract="0.25455007"
                           z3="10.50391"
                           zFract="0.62376344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63927"
                           xFract="0.9169757"
                           y3="1.80964"
                           yFract="0.40906964"
                           z3="4.07771"
                           zFract="0.24215044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.31838"
                           xFract="0.25796974"
                           y3="2.83386"
                           yFract="0.64059353"
                           z3="6.3312"
                           zFract="0.37597153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28145"
                           xFract="0.54458374"
                           y3="4.33077"
                           yFract="0.97896993"
                           z3="16.81125"
                           zFract="0.99831807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10175"
                           xFract="0.15490964"
                           y3="3.27886"
                           yFract="0.74118554"
                           z3="2.04543"
                           zFract="0.12146567"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40439"
                           xFract="0.85387907"
                           y3="1.65821"
                           yFract="0.37483886"
                           z3="12.76269"
                           zFract="0.75789868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66192"
                           xFract="0.46683964"
                           y3="2.98393"
                           yFract="0.67451705"
                           z3="14.72935"
                           zFract="0.87468667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.33803"
                           xFract="0.87125909"
                           y3="1.92692"
                           yFract="0.4355807"
                           z3="8.37736"
                           zFract="0.49748055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.93455"
                           xFract="0.00347762"
                           y3="3.3815"
                           yFract="0.76438711"
                           z3="10.50613"
                           zFract="0.62389528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22205"
                           xFract="0.41317786"
                           y3="4.04023"
                           yFract="0.9132933"
                           z3="4.13409"
                           zFract="0.24549851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35187"
                           xFract="0.72870861"
                           y3="0.64172"
                           yFract="0.14506144"
                           z3="6.33328"
                           zFract="0.37609505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02429"
                           xFract="0.03054748"
                           y3="2.04439"
                           yFract="0.46213381"
                           z3="0.03548"
                           zFract="0.00210694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45003"
                           xFract="0.60763733"
                           y3="1.13256"
                           yFract="0.25601555"
                           z3="2.13597"
                           zFract="0.12684229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.31634"
                           xFract="0.37194124"
                           y3="3.8387"
                           yFract="0.86773746"
                           z3="12.6017"
                           zFract="0.74833846"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58181"
                           xFract="0.99360938"
                           y3="0.85514"
                           yFract="0.19330527"
                           z3="14.85091"
                           zFract="0.88190538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.5675"
                           xFract="0.36063411"
                           y3="4.17368"
                           yFract="0.94345958"
                           z3="8.36446"
                           zFract="0.4967145"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88379"
                           xFract="0.48124652"
                           y3="0.99506"
                           yFract="0.22493357"
                           z3="10.56306"
                           zFract="0.627276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97677"
                           xFract="0.39495624"
                           y3="1.8026"
                           yFract="0.40747766"
                           z3="4.2058"
                           zFract="0.24975693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07869"
                           xFract="0.71411283"
                           y3="2.71779"
                           yFract="0.61435646"
                           z3="6.44949"
                           zFract="0.38299606"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.32214"
                           xFract="0.02888407"
                           y3="4.27761"
                           yFract="0.96695255"
                           z3="16.78413"
                           zFract="0.99670758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35588"
                           xFract="0.64178005"
                           y3="3.32976"
                           yFract="0.75269202"
                           z3="2.10773"
                           zFract="0.12516529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90318"
                           xFract="0.37051328"
                           y3="1.7138"
                           yFract="0.38740442"
                           z3="12.5416"
                           zFract="0.74476948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22934"
                           xFract="0.9723424"
                           y3="3.00952"
                           yFract="0.68030223"
                           z3="14.63435"
                           zFract="0.8690452"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73137"
                           xFract="0.35501607"
                           y3="1.87427"
                           yFract="0.4236786"
                           z3="8.51086"
                           zFract="0.5054083"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63624"
                           xFract="0.51237644"
                           y3="3.4313"
                           yFract="0.77564496"
                           z3="10.44443"
                           zFract="0.62023129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14s16;s6s13;s7s10s16;s8;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.584">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30094"
                           xFract="0.90252991"
                           y3="3.99988"
                           yFract="0.90417275"
                           z3="4.16513"
                           zFract="0.24734178"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.74577"
                           xFract="0.19982937"
                           y3="0.4763"
                           yFract="0.1076677"
                           z3="6.36113"
                           zFract="0.37774889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.4877"
                           xFract="0.51458029"
                           y3="1.97603"
                           yFract="0.4466816"
                           z3="0.06119"
                           zFract="0.0036337"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0433"
                           xFract="0.10111479"
                           y3="0.96962"
                           yFract="0.21918244"
                           z3="2.22838"
                           zFract="0.13232996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21494"
                           xFract="0.87803669"
                           y3="3.93213"
                           yFract="0.88885785"
                           z3="12.67707"
                           zFract="0.75281422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97214"
                           xFract="0.48392707"
                           y3="0.86575"
                           yFract="0.19570309"
                           z3="14.68884"
                           zFract="0.87228103"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99209"
                           xFract="0.86208922"
                           y3="4.17702"
                           yFract="0.94421515"
                           z3="8.40112"
                           zFract="0.49889151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.60909"
                           xFract="0.00783462"
                           y3="1.12429"
                           yFract="0.25414544"
                           z3="10.49759"
                           zFract="0.62338814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.64909"
                           xFract="0.91976388"
                           y3="1.8173"
                           yFract="0.41080118"
                           z3="4.0867"
                           zFract="0.2426843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3212"
                           xFract="0.25762791"
                           y3="2.83572"
                           yFract="0.64101398"
                           z3="6.33127"
                           zFract="0.37597569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27229"
                           xFract="0.54286401"
                           y3="4.33142"
                           yFract="0.97911686"
                           z3="16.80692"
                           zFract="0.99806094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10377"
                           xFract="0.15501038"
                           y3="3.28325"
                           yFract="0.7421779"
                           z3="2.04043"
                           zFract="0.12116875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40517"
                           xFract="0.85446126"
                           y3="1.66201"
                           yFract="0.37569785"
                           z3="12.75892"
                           zFract="0.7576748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66464"
                           xFract="0.4667697"
                           y3="2.9786"
                           yFract="0.6733122"
                           z3="14.73434"
                           zFract="0.874983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3327"
                           xFract="0.87070959"
                           y3="1.93129"
                           yFract="0.43656853"
                           z3="8.37364"
                           zFract="0.49725964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.94382"
                           xFract="0.00119948"
                           y3="3.3774"
                           yFract="0.7634603"
                           z3="10.50064"
                           zFract="0.62356926"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21267"
                           xFract="0.4151362"
                           y3="4.04131"
                           yFract="0.91353744"
                           z3="4.14944"
                           zFract="0.24641005"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35705"
                           xFract="0.72841271"
                           y3="0.63013"
                           yFract="0.14244153"
                           z3="6.33108"
                           zFract="0.3759644"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02741"
                           xFract="0.03064197"
                           y3="2.05063"
                           yFract="0.46354436"
                           z3="0.0306"
                           zFract="0.00181715"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44456"
                           xFract="0.60789115"
                           y3="1.14428"
                           yFract="0.25866485"
                           z3="2.13393"
                           zFract="0.12672115"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.30998"
                           xFract="0.37308798"
                           y3="3.83783"
                           yFract="0.86754079"
                           z3="12.60011"
                           zFract="0.74824404"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57907"
                           xFract="0.9923112"
                           y3="0.8484"
                           yFract="0.1917817"
                           z3="14.84985"
                           zFract="0.88184244"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.5679"
                           xFract="0.35997711"
                           y3="4.16856"
                           yFract="0.9423022"
                           z3="8.36507"
                           zFract="0.49675072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87902"
                           xFract="0.48179675"
                           y3="1.00819"
                           yFract="0.2279016"
                           z3="10.57009"
                           zFract="0.62769347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97228"
                           xFract="0.39352908"
                           y3="1.79775"
                           yFract="0.40638132"
                           z3="4.20004"
                           zFract="0.24941488"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06876"
                           xFract="0.71176764"
                           y3="2.71424"
                           yFract="0.61355398"
                           z3="6.45448"
                           zFract="0.38329238"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.31362"
                           xFract="0.03053164"
                           y3="4.27743"
                           yFract="0.96691186"
                           z3="16.79469"
                           zFract="0.99733468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.3541"
                           xFract="0.64244429"
                           y3="3.33872"
                           yFract="0.75471742"
                           z3="2.11201"
                           zFract="0.12541945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90168"
                           xFract="0.36985117"
                           y3="1.71054"
                           yFract="0.38666749"
                           z3="12.53307"
                           zFract="0.74426294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23995"
                           xFract="0.97481618"
                           y3="3.01303"
                           yFract="0.68109567"
                           z3="14.63505"
                           zFract="0.86908677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73681"
                           xFract="0.35581542"
                           y3="1.87192"
                           yFract="0.42314738"
                           z3="8.5190"
                           zFract="0.50589169"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63917"
                           xFract="0.51364175"
                           y3="3.43742"
                           yFract="0.77702839"
                           z3="10.44135"
                           zFract="0.62004839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s8;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10s16;s8;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.585">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30184"
                           xFract="0.9026801"
                           y3="3.99965"
                           yFract="0.90412076"
                           z3="4.1733"
                           zFract="0.24782695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.74111"
                           xFract="0.19748056"
                           y3="0.46359"
                           yFract="0.10479461"
                           z3="6.36701"
                           zFract="0.37809807"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48909"
                           xFract="0.51497108"
                           y3="1.97708"
                           yFract="0.44691895"
                           z3="0.0552"
                           zFract="0.00327799"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04195"
                           xFract="0.10141524"
                           y3="0.96994"
                           yFract="0.21925477"
                           z3="2.22803"
                           zFract="0.13230918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21838"
                           xFract="0.87939166"
                           y3="3.93816"
                           yFract="0.89022093"
                           z3="12.67173"
                           zFract="0.75249711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96499"
                           xFract="0.48174295"
                           y3="0.85881"
                           yFract="0.1941343"
                           z3="14.68988"
                           zFract="0.87234279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.9919"
                           xFract="0.8608743"
                           y3="4.1666"
                           yFract="0.94185971"
                           z3="8.38864"
                           zFract="0.4981504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.60319"
                           xFract="0.00885174"
                           y3="1.12307"
                           yFract="0.25386966"
                           z3="10.49184"
                           zFract="0.62304668"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65837"
                           xFract="0.92249269"
                           y3="1.82537"
                           yFract="0.41262541"
                           z3="4.09682"
                           zFract="0.24328527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32494"
                           xFract="0.25701216"
                           y3="2.83675"
                           yFract="0.64124682"
                           z3="6.33097"
                           zFract="0.37595787"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26317"
                           xFract="0.54106394"
                           y3="4.33129"
                           yFract="0.97908747"
                           z3="16.80282"
                           zFract="0.99781747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.10673"
                           xFract="0.15494857"
                           y3="3.28783"
                           yFract="0.74321321"
                           z3="2.03556"
                           zFract="0.12087955"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40623"
                           xFract="0.85505419"
                           y3="1.66542"
                           yFract="0.37646868"
                           z3="12.75371"
                           zFract="0.75736541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66761"
                           xFract="0.4668312"
                           y3="2.9740"
                           yFract="0.67227237"
                           z3="14.73934"
                           zFract="0.87527992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3272"
                           xFract="0.87016184"
                           y3="1.93597"
                           yFract="0.43762645"
                           z3="8.37079"
                           zFract="0.4970904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15535"
                           xFract="0.99884745"
                           y3="3.37218"
                           yFract="0.76228145"
                           z3="10.49508"
                           zFract="0.62323908"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20334"
                           xFract="0.41712657"
                           y3="4.04276"
                           yFract="0.91386521"
                           z3="4.16536"
                           zFract="0.24735544"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36236"
                           xFract="0.72809366"
                           y3="0.61811"
                           yFract="0.13972441"
                           z3="6.32816"
                           zFract="0.375791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03067"
                           xFract="0.03073053"
                           y3="2.05706"
                           yFract="0.46499786"
                           z3="0.02558"
                           zFract="0.00151904"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43969"
                           xFract="0.60822966"
                           y3="1.15571"
                           yFract="0.2612486"
                           z3="2.13162"
                           zFract="0.12658397"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.30453"
                           xFract="0.37410403"
                           y3="3.83738"
                           yFract="0.86743907"
                           z3="12.59881"
                           zFract="0.74816684"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57565"
                           xFract="0.99084485"
                           y3="0.84135"
                           yFract="0.19018804"
                           z3="14.8475"
                           zFract="0.88170288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56804"
                           xFract="0.35934728"
                           y3="4.16323"
                           yFract="0.94109735"
                           z3="8.36608"
                           zFract="0.4968107"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87528"
                           xFract="0.48266389"
                           y3="1.02234"
                           yFract="0.23110021"
                           z3="10.57634"
                           zFract="0.62806462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96886"
                           xFract="0.39236451"
                           y3="1.79337"
                           yFract="0.40539122"
                           z3="4.19512"
                           zFract="0.24912271"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.05913"
                           xFract="0.70948797"
                           y3="2.71075"
                           yFract="0.61276506"
                           z3="6.45833"
                           zFract="0.38352101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.30471"
                           xFract="0.03213915"
                           y3="4.27622"
                           yFract="0.96663834"
                           z3="16.80618"
                           zFract="0.998017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.35169"
                           xFract="0.64292756"
                           y3="3.34717"
                           yFract="0.75662755"
                           z3="2.11569"
                           zFract="0.12563798"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89964"
                           xFract="0.36909465"
                           y3="1.70738"
                           yFract="0.38595318"
                           z3="12.52549"
                           zFract="0.74381281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25076"
                           xFract="0.97740598"
                           y3="3.01722"
                           yFract="0.68204282"
                           z3="14.63722"
                           zFract="0.86921563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74244"
                           xFract="0.35672543"
                           y3="1.87022"
                           yFract="0.4227631"
                           z3="8.5266"
                           zFract="0.50634301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64266"
                           xFract="0.51489348"
                           y3="3.44245"
                           yFract="0.77816542"
                           z3="10.43836"
                           zFract="0.61987083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10;s8s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.586">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30324"
                           xFract="0.90288862"
                           y3="3.99907"
                           yFract="0.90398965"
                           z3="4.18287"
                           zFract="0.24839525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.73682"
                           xFract="0.19524713"
                           y3="0.45126"
                           yFract="0.10200741"
                           z3="6.37231"
                           zFract="0.3784128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49042"
                           xFract="0.51544167"
                           y3="1.97894"
                           yFract="0.4473394"
                           z3="0.04882"
                           zFract="0.00289912"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04049"
                           xFract="0.10184799"
                           y3="0.97124"
                           yFract="0.21954864"
                           z3="2.22615"
                           zFract="0.13219753"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22131"
                           xFract="0.88066262"
                           y3="3.94433"
                           yFract="0.89161566"
                           z3="12.66609"
                           zFract="0.75216219"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95796"
                           xFract="0.47952243"
                           y3="0.85134"
                           yFract="0.1924457"
                           z3="14.69085"
                           zFract="0.87240039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99155"
                           xFract="0.85959303"
                           y3="4.15587"
                           yFract="0.93943419"
                           z3="8.37649"
                           zFract="0.49742889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59776"
                           xFract="0.00984128"
                           y3="1.12242"
                           yFract="0.25372273"
                           z3="10.48661"
                           zFract="0.6227361"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66703"
                           xFract="0.9251442"
                           y3="1.83383"
                           yFract="0.41453779"
                           z3="4.1080"
                           zFract="0.24394918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.32963"
                           xFract="0.25610307"
                           y3="2.83683"
                           yFract="0.6412649"
                           z3="6.33036"
                           zFract="0.37592165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.25419"
                           xFract="0.53920425"
                           y3="4.33039"
                           yFract="0.97888403"
                           z3="16.79898"
                           zFract="0.99758943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.11058"
                           xFract="0.15473626"
                           y3="3.29262"
                           yFract="0.74429598"
                           z3="2.03096"
                           zFract="0.12060638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40752"
                           xFract="0.85565258"
                           y3="1.66848"
                           yFract="0.37716039"
                           z3="12.74712"
                           zFract="0.75697407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67086"
                           xFract="0.46702551"
                           y3="2.97009"
                           yFract="0.67138852"
                           z3="14.7443"
                           zFract="0.87557446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.32161"
                           xFract="0.86961682"
                           y3="1.94083"
                           yFract="0.43872505"
                           z3="8.36875"
                           zFract="0.49696925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14672"
                           xFract="0.99644933"
                           y3="3.36591"
                           yFract="0.76086412"
                           z3="10.48945"
                           zFract="0.62290475"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19409"
                           xFract="0.41914875"
                           y3="4.04463"
                           yFract="0.91428793"
                           z3="4.18171"
                           zFract="0.24832637"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36775"
                           xFract="0.7277541"
                           y3="0.60577"
                           yFract="0.13693496"
                           z3="6.32458"
                           zFract="0.37557841"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03404"
                           xFract="0.03080659"
                           y3="2.06357"
                           yFract="0.46646944"
                           z3="0.0204"
                           zFract="0.00121143"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4355"
                           xFract="0.60866624"
                           y3="1.16683"
                           yFract="0.26376227"
                           z3="2.12915"
                           zFract="0.12643729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29995"
                           xFract="0.37499725"
                           y3="3.83735"
                           yFract="0.86743229"
                           z3="12.59781"
                           zFract="0.74810745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57156"
                           xFract="0.98921118"
                           y3="0.83398"
                           yFract="0.18852206"
                           z3="14.84393"
                           zFract="0.88149088"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56789"
                           xFract="0.35875614"
                           y3="4.15774"
                           yFract="0.93985634"
                           z3="8.36753"
                           zFract="0.49689681"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8727"
                           xFract="0.48385306"
                           y3="1.03733"
                           yFract="0.23448869"
                           z3="10.5817"
                           zFract="0.62838292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9666"
                           xFract="0.3914779"
                           y3="1.78944"
                           yFract="0.40450284"
                           z3="4.19111"
                           zFract="0.24888458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0498"
                           xFract="0.70725572"
                           y3="2.70716"
                           yFract="0.61195354"
                           z3="6.46099"
                           zFract="0.38367897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.29555"
                           xFract="0.03368935"
                           y3="4.27407"
                           yFract="0.96615234"
                           z3="16.81851"
                           zFract="0.9987492"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34859"
                           xFract="0.64322037"
                           y3="3.35513"
                           yFract="0.7584269"
                           z3="2.11875"
                           zFract="0.1258197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89703"
                           xFract="0.36824463"
                           y3="1.70438"
                           yFract="0.38527503"
                           z3="12.5190"
                           zFract="0.74342741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26173"
                           xFract="0.98009604"
                           y3="3.02202"
                           yFract="0.68312786"
                           z3="14.64078"
                           zFract="0.86942704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74818"
                           xFract="0.35772253"
                           y3="1.8691"
                           yFract="0.42250992"
                           z3="8.53363"
                           zFract="0.50676048"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64661"
                           xFract="0.51612338"
                           y3="3.44649"
                           yFract="0.77907866"
                           z3="10.43547"
                           zFract="0.61969921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10;s8s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.587">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30514"
                           xFract="0.90315659"
                           y3="3.99815"
                           yFract="0.90378168"
                           z3="4.1938"
                           zFract="0.24904432"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.73295"
                           xFract="0.19314791"
                           y3="0.43939"
                           yFract="0.0993242"
                           z3="6.37701"
                           zFract="0.37869191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49167"
                           xFract="0.51599267"
                           y3="1.98165"
                           yFract="0.447952"
                           z3="0.04209"
                           zFract="0.00249947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03898"
                           xFract="0.10240355"
                           y3="0.97354"
                           yFract="0.22006855"
                           z3="2.22276"
                           zFract="0.13199622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22375"
                           xFract="0.88184895"
                           y3="3.9506"
                           yFract="0.89303299"
                           z3="12.66019"
                           zFract="0.75181182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95109"
                           xFract="0.47728011"
                           y3="0.8434"
                           yFract="0.19065087"
                           z3="14.6917"
                           zFract="0.87245087"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99102"
                           xFract="0.85825843"
                           y3="4.14498"
                           yFract="0.93697251"
                           z3="8.36481"
                           zFract="0.49673528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59283"
                           xFract="0.01079623"
                           y3="1.12233"
                           yFract="0.25370239"
                           z3="10.48186"
                           zFract="0.62245403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67501"
                           xFract="0.92770442"
                           y3="1.84266"
                           yFract="0.41653381"
                           z3="4.12017"
                           zFract="0.24467188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3353"
                           xFract="0.25488458"
                           y3="2.83587"
                           yFract="0.64104789"
                           z3="6.32948"
                           zFract="0.37586939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24545"
                           xFract="0.5373079"
                           y3="4.32875"
                           yFract="0.9785133"
                           z3="16.79544"
                           zFract="0.99737921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.11524"
                           xFract="0.15438913"
                           y3="3.29762"
                           yFract="0.74542623"
                           z3="2.02677"
                           zFract="0.12035757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40903"
                           xFract="0.85625674"
                           y3="1.67121"
                           yFract="0.37777751"
                           z3="12.73921"
                           zFract="0.75650434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67441"
                           xFract="0.46735427"
                           y3="2.96685"
                           yFract="0.67065612"
                           z3="14.74914"
                           zFract="0.87586188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31599"
                           xFract="0.86907383"
                           y3="1.94576"
                           yFract="0.43983947"
                           z3="8.3675"
                           zFract="0.49689502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13854"
                           xFract="0.99402741"
                           y3="3.35865"
                           yFract="0.75922299"
                           z3="10.48373"
                           zFract="0.62256508"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18496"
                           xFract="0.42119604"
                           y3="4.04693"
                           yFract="0.91480784"
                           z3="4.19833"
                           zFract="0.24931333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37318"
                           xFract="0.72739638"
                           y3="0.5932"
                           yFract="0.13409351"
                           z3="6.32038"
                           zFract="0.375329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03747"
                           xFract="0.03086865"
                           y3="2.07006"
                           yFract="0.46793651"
                           z3="0.01505"
                           zFract="0.00089373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43204"
                           xFract="0.6092107"
                           y3="1.17764"
                           yFract="0.26620587"
                           z3="2.1266"
                           zFract="0.12628586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29625"
                           xFract="0.37576565"
                           y3="3.83774"
                           yFract="0.86752045"
                           z3="12.59709"
                           zFract="0.7480647"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56679"
                           xFract="0.98740596"
                           y3="0.82627"
                           yFract="0.18677921"
                           z3="14.83925"
                           zFract="0.88121297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56746"
                           xFract="0.35820286"
                           y3="4.1521"
                           yFract="0.93858142"
                           z3="8.36949"
                           zFract="0.4970132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87136"
                           xFract="0.48536071"
                           y3="1.05299"
                           yFract="0.23802864"
                           z3="10.58608"
                           zFract="0.62864302"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96558"
                           xFract="0.39088489"
                           y3="1.78596"
                           yFract="0.40371619"
                           z3="4.18804"
                           zFract="0.24870227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.04077"
                           xFract="0.70505282"
                           y3="2.70331"
                           yFract="0.61108325"
                           z3="6.46235"
                           zFract="0.38375973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.28628"
                           xFract="0.03516614"
                           y3="4.27108"
                           yFract="0.96547645"
                           z3="16.83157"
                           zFract="0.99952476"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34479"
                           xFract="0.64332189"
                           y3="3.36261"
                           yFract="0.76011775"
                           z3="2.1212"
                           zFract="0.12596519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89383"
                           xFract="0.36730736"
                           y3="1.70163"
                           yFract="0.38465339"
                           z3="12.51375"
                           zFract="0.74311564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27278"
                           xFract="0.98286279"
                           y3="3.02736"
                           yFract="0.68433497"
                           z3="14.64565"
                           zFract="0.86971624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.75398"
                           xFract="0.35879241"
                           y3="1.86852"
                           yFract="0.42237882"
                           z3="8.54001"
                           zFract="0.50713935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65093"
                           xFract="0.51732059"
                           y3="3.4496"
                           yFract="0.77978168"
                           z3="10.43268"
                           zFract="0.61953353"/>
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                  <bondArray>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10;s8s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s11;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.588">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30755"
                           xFract="0.90348823"
                           y3="3.99691"
                           yFract="0.90350138"
                           z3="4.20598"
                           zFract="0.24976762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72956"
                           xFract="0.1912003"
                           y3="0.42803"
                           yFract="0.09675627"
                           z3="6.38111"
                           zFract="0.37893538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49282"
                           xFract="0.51662356"
                           y3="1.98524"
                           yFract="0.44876352"
                           z3="0.03504"
                           zFract="0.00208081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03748"
                           xFract="0.10307583"
                           y3="0.97689"
                           yFract="0.22082582"
                           z3="2.21791"
                           zFract="0.13170821"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22571"
                           xFract="0.88294471"
                           y3="3.9569"
                           yFract="0.89445711"
                           z3="12.65405"
                           zFract="0.75144721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94441"
                           xFract="0.47502977"
                           y3="0.83506"
                           yFract="0.18876561"
                           z3="14.69236"
                           zFract="0.87249006"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.99027"
                           xFract="0.85687285"
                           y3="4.13402"
                           yFract="0.934495"
                           z3="8.35369"
                           zFract="0.49607493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.58845"
                           xFract="0.01170793"
                           y3="1.12281"
                           yFract="0.25381089"
                           z3="10.47754"
                           zFract="0.62219749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68226"
                           xFract="0.93015902"
                           y3="1.85182"
                           yFract="0.41860443"
                           z3="4.13323"
                           zFract="0.24544744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.34198"
                           xFract="0.25333951"
                           y3="2.83377"
                           yFract="0.64057318"
                           z3="6.3284"
                           zFract="0.37580526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23704"
                           xFract="0.53539591"
                           y3="4.3264"
                           yFract="0.97798209"
                           z3="16.79224"
                           zFract="0.99718919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.12067"
                           xFract="0.1539195"
                           y3="3.30287"
                           yFract="0.74661299"
                           z3="2.02312"
                           zFract="0.12014081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4107"
                           xFract="0.85686397"
                           y3="1.67369"
                           yFract="0.37833811"
                           z3="12.73004"
                           zFract="0.75595979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67828"
                           xFract="0.46781576"
                           y3="2.96423"
                           yFract="0.67006387"
                           z3="14.75381"
                           zFract="0.8761392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31043"
                           xFract="0.86853468"
                           y3="1.95062"
                           yFract="0.44093807"
                           z3="8.3670"
                           zFract="0.49686533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13093"
                           xFract="0.99161536"
                           y3="3.35049"
                           yFract="0.75737842"
                           z3="10.47793"
                           zFract="0.62222065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17597"
                           xFract="0.42327131"
                           y3="4.04972"
                           yFract="0.91543852"
                           z3="4.2151"
                           zFract="0.2503092"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3786"
                           xFract="0.72702088"
                           y3="0.58049"
                           yFract="0.13122042"
                           z3="6.31564"
                           zFract="0.37504752"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04092"
                           xFract="0.03091436"
                           y3="2.07644"
                           yFract="0.4693787"
                           z3="0.00953"
                           zFract="0.00056593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42937"
                           xFract="0.60987364"
                           y3="1.18813"
                           yFract="0.26857713"
                           z3="2.12403"
                           zFract="0.12613325"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29341"
                           xFract="0.37641431"
                           y3="3.83856"
                           yFract="0.86770581"
                           z3="12.59665"
                           zFract="0.74803857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56133"
                           xFract="0.98542384"
                           y3="0.81819"
                           yFract="0.18495273"
                           z3="14.83355"
                           zFract="0.88087448"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56671"
                           xFract="0.35770092"
                           y3="4.14636"
                           yFract="0.93728389"
                           z3="8.37197"
                           zFract="0.49716047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87136"
                           xFract="0.48718833"
                           y3="1.06916"
                           yFract="0.24168386"
                           z3="10.58937"
                           zFract="0.62883839"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96587"
                           xFract="0.39060033"
                           y3="1.78294"
                           yFract="0.40303352"
                           z3="4.18594"
                           zFract="0.24857756"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03204"
                           xFract="0.70286231"
                           y3="2.69905"
                           yFract="0.61012027"
                           z3="6.46234"
                           zFract="0.38375914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.27703"
                           xFract="0.03655651"
                           y3="4.26736"
                           yFract="0.96463555"
                           z3="0.00566"
                           zFract="0.00033611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.34023"
                           xFract="0.64322377"
                           y3="3.36964"
                           yFract="0.76170688"
                           z3="2.12307"
                           zFract="0.12607624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89003"
                           xFract="0.36628654"
                           y3="1.69918"
                           yFract="0.38409957"
                           z3="12.50986"
                           zFract="0.74288464"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.28386"
                           xFract="0.98568741"
                           y3="3.03316"
                           yFract="0.68564606"
                           z3="14.65169"
                           zFract="0.87007492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.75977"
                           xFract="0.35991346"
                           y3="1.86841"
                           yFract="0.42235395"
                           z3="8.54569"
                           zFract="0.50747665"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65553"
                           xFract="0.51847767"
                           y3="3.45187"
                           yFract="0.78029481"
                           z3="10.43004"
                           zFract="0.61937675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10;s8s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12s19;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.589">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31048"
                           xFract="0.90388776"
                           y3="3.99537"
                           yFract="0.90315326"
                           z3="4.21933"
                           zFract="0.25056039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72671"
                           xFract="0.18942509"
                           y3="0.41726"
                           yFract="0.09432172"
                           z3="6.3846"
                           zFract="0.37914263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49388"
                           xFract="0.51733856"
                           y3="1.98973"
                           yFract="0.44977848"
                           z3="0.0277"
                           zFract="0.00164493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03606"
                           xFract="0.10385452"
                           y3="0.98132"
                           yFract="0.22182722"
                           z3="2.2117"
                           zFract="0.13133944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22721"
                           xFract="0.88394702"
                           y3="3.96317"
                           yFract="0.89587444"
                           z3="12.64772"
                           zFract="0.7510713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93797"
                           xFract="0.47279025"
                           y3="0.8264"
                           yFract="0.18680802"
                           z3="14.69277"
                           zFract="0.87251441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98929"
                           xFract="0.85545016"
                           y3="4.12313"
                           yFract="0.93203332"
                           z3="8.34327"
                           zFract="0.49545615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.58465"
                           xFract="0.01256712"
                           y3="1.12383"
                           yFract="0.25404146"
                           z3="10.4736"
                           zFract="0.62196352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68874"
                           xFract="0.9324968"
                           y3="1.86128"
                           yFract="0.42074286"
                           z3="4.14711"
                           zFract="0.24627169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3497"
                           xFract="0.25145071"
                           y3="2.83043"
                           yFract="0.63981817"
                           z3="6.32717"
                           zFract="0.37573221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22905"
                           xFract="0.53349041"
                           y3="4.32338"
                           yFract="0.97729941"
                           z3="16.78943"
                           zFract="0.99702232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.12682"
                           xFract="0.15333606"
                           y3="3.30836"
                           yFract="0.747854"
                           z3="2.02016"
                           zFract="0.11996504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41248"
                           xFract="0.85747013"
                           y3="1.67597"
                           yFract="0.37885351"
                           z3="12.71968"
                           zFract="0.75534457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68248"
                           xFract="0.46841079"
                           y3="2.96222"
                           yFract="0.66960951"
                           z3="14.75823"
                           zFract="0.87640168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.30499"
                           xFract="0.86799755"
                           y3="1.95529"
                           yFract="0.44199372"
                           z3="8.3672"
                           zFract="0.49687721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12398"
                           xFract="0.98923983"
                           y3="3.34151"
                           yFract="0.75534849"
                           z3="10.47205"
                           zFract="0.62187147"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.16716"
                           xFract="0.42536898"
                           y3="4.05302"
                           yFract="0.91618449"
                           z3="4.23186"
                           zFract="0.25130447"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38395"
                           xFract="0.72662715"
                           y3="0.56774"
                           yFract="0.12833828"
                           z3="6.31043"
                           zFract="0.37473813"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04435"
                           xFract="0.0309346"
                           y3="2.08256"
                           yFract="0.47076213"
                           z3="0.00381"
                           zFract="0.00022625"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42755"
                           xFract="0.61066681"
                           y3="1.1983"
                           yFract="0.27087606"
                           z3="2.12152"
                           zFract="0.12598419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29143"
                           xFract="0.37694546"
                           y3="3.83983"
                           yFract="0.8679929"
                           z3="12.59648"
                           zFract="0.74802847"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55518"
                           xFract="0.98326482"
                           y3="0.80974"
                           yFract="0.1830426"
                           z3="14.82694"
                           zFract="0.88048195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56565"
                           xFract="0.35725288"
                           y3="4.14056"
                           yFract="0.93597281"
                           z3="8.37499"
                           zFract="0.49733981"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87278"
                           xFract="0.48933462"
                           y3="1.08569"
                           yFract="0.24542047"
                           z3="10.59151"
                           zFract="0.62896548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96753"
                           xFract="0.39063256"
                           y3="1.78035"
                           yFract="0.40244805"
                           z3="4.18482"
                           zFract="0.24851105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.02363"
                           xFract="0.70067001"
                           y3="2.69422"
                           yFract="0.60902845"
                           z3="6.46087"
                           zFract="0.38367184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.26796"
                           xFract="0.03783931"
                           y3="4.2630"
                           yFract="0.96364997"
                           z3="0.01983"
                           zFract="0.00117758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.3349"
                           xFract="0.6429297"
                           y3="3.37627"
                           yFract="0.76320559"
                           z3="2.12438"
                           zFract="0.12615403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88559"
                           xFract="0.36518112"
                           y3="1.69709"
                           yFract="0.38362712"
                           z3="12.50747"
                           zFract="0.74274271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29491"
                           xFract="0.98854911"
                           y3="3.03934"
                           yFract="0.68704305"
                           z3="14.6588"
                           zFract="0.87049714"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.76548"
                           xFract="0.36106405"
                           y3="1.8687"
                           yFract="0.42241951"
                           z3="8.55059"
                           zFract="0.50776763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66031"
                           xFract="0.51958297"
                           y3="3.45337"
                           yFract="0.78063389"
                           z3="10.42758"
                           zFract="0.61923067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s4s12;s3s4s9;s5s14;s6s13;s7s10;s8s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12s19;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.590">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31393"
                           xFract="0.90435745"
                           y3="3.99355"
                           yFract="0.90274185"
                           z3="4.23371"
                           zFract="0.25141433"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72447"
                           xFract="0.18784163"
                           y3="0.40713"
                           yFract="0.09203183"
                           z3="6.38747"
                           zFract="0.37931306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49482"
                           xFract="0.51813178"
                           y3="1.99512"
                           yFract="0.45099689"
                           z3="0.02013"
                           zFract="0.0011954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03479"
                           xFract="0.1047293"
                           y3="0.98686"
                           yFract="0.22307954"
                           z3="2.2042"
                           zFract="0.13089406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22828"
                           xFract="0.88485385"
                           y3="3.96934"
                           yFract="0.89726917"
                           z3="12.6412"
                           zFract="0.75068412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93179"
                           xFract="0.47057337"
                           y3="0.81749"
                           yFract="0.18479391"
                           z3="14.69287"
                           zFract="0.87252035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98807"
                           xFract="0.85400196"
                           y3="4.11243"
                           yFract="0.92961459"
                           z3="8.33365"
                           zFract="0.49488488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.58144"
                           xFract="0.01336845"
                           y3="1.12536"
                           yFract="0.25438732"
                           z3="10.47001"
                           zFract="0.62175033"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69441"
                           xFract="0.93470652"
                           y3="1.87101"
                           yFract="0.42294233"
                           z3="4.16171"
                           zFract="0.24713869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35848"
                           xFract="0.24920519"
                           y3="2.82577"
                           yFract="0.63876478"
                           z3="6.32589"
                           zFract="0.3756562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22159"
                           xFract="0.53161634"
                           y3="4.31972"
                           yFract="0.97647207"
                           z3="16.78702"
                           zFract="0.9968792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.13363"
                           xFract="0.15265166"
                           y3="3.3141"
                           yFract="0.74915153"
                           z3="2.01802"
                           zFract="0.11983796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41433"
                           xFract="0.85807643"
                           y3="1.67813"
                           yFract="0.37934177"
                           z3="12.70821"
                           zFract="0.75466344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68704"
                           xFract="0.46913846"
                           y3="2.96076"
                           yFract="0.66927948"
                           z3="14.76234"
                           zFract="0.87664575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29975"
                           xFract="0.86746227"
                           y3="1.95963"
                           yFract="0.44297478"
                           z3="8.36803"
                           zFract="0.4969265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11779"
                           xFract="0.9869317"
                           y3="3.33181"
                           yFract="0.75315581"
                           z3="10.46611"
                           zFract="0.62151873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15857"
                           xFract="0.42748461"
                           y3="4.05686"
                           yFract="0.91705252"
                           z3="4.24846"
                           zFract="0.25229025"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38921"
                           xFract="0.72622032"
                           y3="0.55503"
                           yFract="0.12546519"
                           z3="6.30486"
                           zFract="0.37440736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0477"
                           xFract="0.03092869"
                           y3="2.08831"
                           yFract="0.47206191"
                           z3="16.83749"
                           zFract="0.99987631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42663"
                           xFract="0.61159887"
                           y3="1.20814"
                           yFract="0.27310039"
                           z3="2.11911"
                           zFract="0.12584108"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.2903"
                           xFract="0.37735995"
                           y3="3.84154"
                           yFract="0.86837944"
                           z3="12.59655"
                           zFract="0.74803263"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54835"
                           xFract="0.98093313"
                           y3="0.80094"
                           yFract="0.18105336"
                           z3="14.81951"
                           zFract="0.88004073"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56426"
                           xFract="0.35686719"
                           y3="4.13474"
                           yFract="0.9346572"
                           z3="8.37858"
                           zFract="0.497553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87569"
                           xFract="0.49179407"
                           y3="1.10241"
                           yFract="0.24920002"
                           z3="10.59244"
                           zFract="0.6290207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97061"
                           xFract="0.39099138"
                           y3="1.77819"
                           yFract="0.40195978"
                           z3="4.18469"
                           zFract="0.24850333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.01555"
                           xFract="0.69846208"
                           y3="2.68868"
                           yFract="0.60777613"
                           z3="6.45788"
                           zFract="0.38349429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25921"
                           xFract="0.03900182"
                           y3="4.25813"
                           yFract="0.96254911"
                           z3="0.03435"
                           zFract="0.00203984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32877"
                           xFract="0.64243607"
                           y3="3.38252"
                           yFract="0.7646184"
                           z3="2.1252"
                           zFract="0.12620273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88053"
                           xFract="0.36400067"
                           y3="1.69541"
                           yFract="0.38324736"
                           z3="12.50667"
                           zFract="0.7426952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30585"
                           xFract="0.99141979"
                           y3="3.04579"
                           yFract="0.68850108"
                           z3="14.66684"
                           zFract="0.87097458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77104"
                           xFract="0.36222484"
                           y3="1.86934"
                           yFract="0.42256418"
                           z3="8.55463"
                           zFract="0.50800754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66521"
                           xFract="0.52063376"
                           y3="3.45418"
                           yFract="0.78081699"
                           z3="10.42533"
                           zFract="0.61909706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s11;s3s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.591">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31792"
                           xFract="0.90490685"
                           y3="3.9915"
                           yFract="0.90227845"
                           z3="4.24898"
                           zFract="0.25232113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72291"
                           xFract="0.18646928"
                           y3="0.39769"
                           yFract="0.08989792"
                           z3="6.38974"
                           zFract="0.37944787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49566"
                           xFract="0.51900602"
                           y3="2.0014"
                           yFract="0.45241648"
                           z3="0.01237"
                           zFract="0.00073458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03371"
                           xFract="0.10569912"
                           y3="0.99357"
                           yFract="0.22459633"
                           z3="2.19553"
                           zFract="0.1303792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22891"
                           xFract="0.88565534"
                           y3="3.97534"
                           yFract="0.89862547"
                           z3="12.63452"
                           zFract="0.75028744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92592"
                           xFract="0.46840135"
                           y3="0.80844"
                           yFract="0.18274816"
                           z3="14.69262"
                           zFract="0.8725055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98658"
                           xFract="0.85253367"
                           y3="4.10202"
                           yFract="0.92726141"
                           z3="8.32494"
                           zFract="0.49436764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57883"
                           xFract="0.01410884"
                           y3="1.12739"
                           yFract="0.2548462"
                           z3="10.46672"
                           zFract="0.62155496"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69925"
                           xFract="0.93677749"
                           y3="1.88095"
                           yFract="0.42518926"
                           z3="4.17695"
                           zFract="0.2480437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.36833"
                           xFract="0.24659085"
                           y3="2.8197"
                           yFract="0.63739266"
                           z3="6.32462"
                           zFract="0.37558078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21473"
                           xFract="0.52979416"
                           y3="4.31548"
                           yFract="0.97551362"
                           z3="16.78508"
                           zFract="0.996764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.14107"
                           xFract="0.15186993"
                           y3="3.32007"
                           yFract="0.75050104"
                           z3="2.01684"
                           zFract="0.11976788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4162"
                           xFract="0.85867986"
                           y3="1.68023"
                           yFract="0.37981648"
                           z3="12.69572"
                           zFract="0.75392173"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69196"
                           xFract="0.46999538"
                           y3="2.95982"
                           yFract="0.66906699"
                           z3="14.76605"
                           zFract="0.87686606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29476"
                           xFract="0.86692507"
                           y3="1.96352"
                           yFract="0.44385411"
                           z3="8.36942"
                           zFract="0.49700904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11247"
                           xFract="0.98472494"
                           y3="3.3215"
                           yFract="0.75082523"
                           z3="10.46011"
                           zFract="0.62116243"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15022"
                           xFract="0.42961543"
                           y3="4.06125"
                           yFract="0.91804488"
                           z3="4.26476"
                           zFract="0.2532582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39433"
                           xFract="0.72580078"
                           y3="0.54245"
                           yFract="0.12262149"
                           z3="6.29903"
                           zFract="0.37406115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05094"
                           xFract="0.03088666"
                           y3="2.09355"
                           yFract="0.47324641"
                           z3="16.83141"
                           zFract="0.99951525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42667"
                           xFract="0.61268044"
                           y3="1.21764"
                           yFract="0.27524786"
                           z3="2.11686"
                           zFract="0.12570746"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29004"
                           xFract="0.37765611"
                           y3="3.84371"
                           yFract="0.86886997"
                           z3="12.59685"
                           zFract="0.74805044"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54084"
                           xFract="0.97842876"
                           y3="0.79179"
                           yFract="0.17898501"
                           z3="14.81137"
                           zFract="0.87955734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56254"
                           xFract="0.3565461"
                           y3="4.12892"
                           yFract="0.93334159"
                           z3="8.38273"
                           zFract="0.49779944"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88014"
                           xFract="0.49456179"
                           y3="1.11919"
                           yFract="0.25299314"
                           z3="10.59214"
                           zFract="0.62900289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97512"
                           xFract="0.39167762"
                           y3="1.77645"
                           yFract="0.40156646"
                           z3="4.18553"
                           zFract="0.24855322"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.00779"
                           xFract="0.69622184"
                           y3="2.6823"
                           yFract="0.60633393"
                           z3="6.4533"
                           zFract="0.38322231"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25095"
                           xFract="0.04002546"
                           y3="4.25288"
                           yFract="0.96136235"
                           z3="0.04909"
                           zFract="0.00291516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.32183"
                           xFract="0.6417477"
                           y3="3.38845"
                           yFract="0.76595888"
                           z3="2.12557"
                           zFract="0.1262247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87484"
                           xFract="0.36274775"
                           y3="1.69418"
                           yFract="0.38296931"
                           z3="12.50755"
                           zFract="0.74274746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31661"
                           xFract="0.9942767"
                           y3="3.05243"
                           yFract="0.69000205"
                           z3="14.67566"
                           zFract="0.87149835"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77638"
                           xFract="0.36337308"
                           y3="1.87025"
                           yFract="0.42276989"
                           z3="8.55774"
                           zFract="0.50819222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67012"
                           xFract="0.52161531"
                           y3="3.45436"
                           yFract="0.78085768"
                           z3="10.42335"
                           zFract="0.61897948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s11;s3s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.592">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32242"
                           xFract="0.90553348"
                           y3="3.98925"
                           yFract="0.90176984"
                           z3="4.26498"
                           zFract="0.25327127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.7221"
                           xFract="0.18532852"
                           y3="0.3890"
                           yFract="0.08793355"
                           z3="6.39143"
                           zFract="0.37954822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49641"
                           xFract="0.51996097"
                           y3="2.00855"
                           yFract="0.45403274"
                           z3="0.00446"
                           zFract="0.00026485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03288"
                           xFract="0.10675564"
                           y3="1.00148"
                           yFract="0.22638439"
                           z3="2.18581"
                           zFract="0.12980199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22913"
                           xFract="0.88634604"
                           y3="3.98107"
                           yFract="0.89992073"
                           z3="12.62769"
                           zFract="0.74988184"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92038"
                           xFract="0.46628828"
                           y3="0.79934"
                           yFract="0.1806911"
                           z3="14.69199"
                           zFract="0.87246809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98483"
                           xFract="0.85106084"
                           y3="4.09202"
                           yFract="0.92500091"
                           z3="8.31724"
                           zFract="0.49391039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5768"
                           xFract="0.01478541"
                           y3="1.12986"
                           yFract="0.25540455"
                           z3="10.4637"
                           zFract="0.62137562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70325"
                           xFract="0.93870323"
                           y3="1.89106"
                           yFract="0.42747463"
                           z3="4.19272"
                           zFract="0.24898019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37925"
                           xFract="0.24359976"
                           y3="2.81215"
                           yFract="0.63568598"
                           z3="6.32347"
                           zFract="0.37551249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20857"
                           xFract="0.52805025"
                           y3="4.31072"
                           yFract="0.97443762"
                           z3="16.78363"
                           zFract="0.99667789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.14908"
                           xFract="0.15100148"
                           y3="3.32626"
                           yFract="0.75190029"
                           z3="2.01678"
                           zFract="0.11976432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41802"
                           xFract="0.8592769"
                           y3="1.68236"
                           yFract="0.38029796"
                           z3="12.68229"
                           zFract="0.75312421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.69725"
                           xFract="0.47098011"
                           y3="2.95937"
                           yFract="0.66896527"
                           z3="14.76928"
                           zFract="0.87705787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29009"
                           xFract="0.86638496"
                           y3="1.96683"
                           yFract="0.44460233"
                           z3="8.37131"
                           zFract="0.49712128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10812"
                           xFract="0.98265608"
                           y3="3.31073"
                           yFract="0.74839068"
                           z3="10.4541"
                           zFract="0.62080553"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14216"
                           xFract="0.43175503"
                           y3="4.06622"
                           yFract="0.91916835"
                           z3="4.28058"
                           zFract="0.25419766"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39928"
                           xFract="0.7253717"
                           y3="0.53008"
                           yFract="0.11982525"
                           z3="6.29308"
                           zFract="0.37370782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05399"
                           xFract="0.03080949"
                           y3="2.09815"
                           yFract="0.47428624"
                           z3="16.82519"
                           zFract="0.99914589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4277"
                           xFract="0.61391739"
                           y3="1.2268"
                           yFract="0.27731848"
                           z3="2.1148"
                           zFract="0.12558513"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29063"
                           xFract="0.37783787"
                           y3="3.84634"
                           yFract="0.86946448"
                           z3="12.59735"
                           zFract="0.74808014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53266"
                           xFract="0.97575705"
                           y3="0.78232"
                           yFract="0.17684431"
                           z3="14.8026"
                           zFract="0.87903655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.56049"
                           xFract="0.35629639"
                           y3="4.12316"
                           yFract="0.93203954"
                           z3="8.38745"
                           zFract="0.49807973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88615"
                           xFract="0.49762472"
                           y3="1.13588"
                           yFract="0.25676591"
                           z3="10.5906"
                           zFract="0.62891144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98107"
                           xFract="0.39269096"
                           y3="1.77511"
                           yFract="0.40126355"
                           z3="4.18731"
                           zFract="0.24865892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.00036"
                           xFract="0.69393431"
                           y3="2.67493"
                           yFract="0.60466794"
                           z3="6.44708"
                           zFract="0.38285294"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24331"
                           xFract="0.04090059"
                           y3="4.24739"
                           yFract="0.96012134"
                           z3="0.06387"
                           zFract="0.00379285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.31408"
                           xFract="0.64086799"
                           y3="3.39409"
                           yFract="0.7672338"
                           z3="2.12557"
                           zFract="0.1262247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86855"
                           xFract="0.36143275"
                           y3="1.69344"
                           yFract="0.38280203"
                           z3="12.51015"
                           zFract="0.74290186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3271"
                           xFract="0.99708641"
                           y3="3.05912"
                           yFract="0.69151432"
                           z3="14.68512"
                           zFract="0.87206012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.78141"
                           xFract="0.36448436"
                           y3="1.87137"
                           yFract="0.42302306"
                           z3="8.55983"
                           zFract="0.50831634"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67498"
                           xFract="0.52252491"
                           y3="3.45399"
                           yFract="0.78077404"
                           z3="10.4217"
                           zFract="0.61888149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;;s4;s5s6;s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s11;s3s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.593">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32742"
                           xFract="0.90624331"
                           y3="3.98687"
                           yFract="0.90123184"
                           z3="4.28152"
                           zFract="0.25425348"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72212"
                           xFract="0.18444293"
                           y3="0.38113"
                           yFract="0.08615454"
                           z3="6.39258"
                           zFract="0.37961652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49707"
                           xFract="0.52098986"
                           y3="2.01651"
                           yFract="0.4558321"
                           z3="16.83603"
                           zFract="0.99978961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03235"
                           xFract="0.1078947"
                           y3="1.01064"
                           yFract="0.228455"
                           z3="2.17518"
                           zFract="0.12917073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22893"
                           xFract="0.88691496"
                           y3="3.98645"
                           yFract="0.90113688"
                           z3="12.6207"
                           zFract="0.74946675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91522"
                           xFract="0.46425752"
                           y3="0.79031"
                           yFract="0.17864987"
                           z3="14.69094"
                           zFract="0.87240574"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98282"
                           xFract="0.84959587"
                           y3="4.08254"
                           yFract="0.92285796"
                           z3="8.31061"
                           zFract="0.49351667"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57531"
                           xFract="0.01540375"
                           y3="1.13275"
                           yFract="0.25605783"
                           z3="10.4609"
                           zFract="0.62120934"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70641"
                           xFract="0.94047697"
                           y3="1.90128"
                           yFract="0.42978486"
                           z3="4.20892"
                           zFract="0.24994221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.39123"
                           xFract="0.24022823"
                           y3="2.80307"
                           yFract="0.63363344"
                           z3="6.32255"
                           zFract="0.37545786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20318"
                           xFract="0.52640396"
                           y3="4.30549"
                           yFract="0.97325538"
                           z3="16.78272"
                           zFract="0.99662385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15761"
                           xFract="0.15005271"
                           y3="3.33264"
                           yFract="0.75334249"
                           z3="2.01798"
                           zFract="0.11983558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41974"
                           xFract="0.8598634"
                           y3="1.68457"
                           yFract="0.38079754"
                           z3="12.66803"
                           zFract="0.75227739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70291"
                           xFract="0.47208588"
                           y3="2.95935"
                           yFract="0.66896075"
                           z3="14.77194"
                           zFract="0.87721583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2858"
                           xFract="0.865839"
                           y3="1.96943"
                           yFract="0.44519006"
                           z3="8.37361"
                           zFract="0.49725786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10484"
                           xFract="0.98075827"
                           y3="3.29962"
                           yFract="0.74587926"
                           z3="10.44809"
                           zFract="0.62044863"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.13444"
                           xFract="0.43389023"
                           y3="4.07174"
                           yFract="0.92041615"
                           z3="4.29574"
                           zFract="0.25509792"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40402"
                           xFract="0.72493202"
                           y3="0.51798"
                           yFract="0.11709005"
                           z3="6.28716"
                           zFract="0.37335626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05682"
                           xFract="0.03068497"
                           y3="2.10195"
                           yFract="0.47514523"
                           z3="16.81886"
                           zFract="0.99876999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42976"
                           xFract="0.61531642"
                           y3="1.23561"
                           yFract="0.27930998"
                           z3="2.11296"
                           zFract="0.12547587"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29209"
                           xFract="0.37790356"
                           y3="3.84945"
                           yFract="0.8701675"
                           z3="12.59803"
                           zFract="0.74812052"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52382"
                           xFract="0.97292563"
                           y3="0.77258"
                           yFract="0.17464258"
                           z3="14.79328"
                           zFract="0.87848309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55812"
                           xFract="0.35611837"
                           y3="4.11748"
                           yFract="0.93075558"
                           z3="8.39272"
                           zFract="0.49839269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8937"
                           xFract="0.50096427"
                           y3="1.15235"
                           yFract="0.26048895"
                           z3="10.58787"
                           zFract="0.62874932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98846"
                           xFract="0.39403142"
                           y3="1.77417"
                           yFract="0.40105106"
                           z3="4.18998"
                           zFract="0.24881747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.99329"
                           xFract="0.69159519"
                           y3="2.66648"
                           yFract="0.60275782"
                           z3="6.43922"
                           zFract="0.38238618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23648"
                           xFract="0.04160246"
                           y3="4.24177"
                           yFract="0.95885094"
                           z3="0.07853"
                           zFract="0.00466342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30554"
                           xFract="0.63980875"
                           y3="3.39951"
                           yFract="0.76845898"
                           z3="2.12526"
                           zFract="0.12620629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8617"
                           xFract="0.36006463"
                           y3="1.6932"
                           yFract="0.38274778"
                           z3="12.51449"
                           zFract="0.74315958"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33723"
                           xFract="0.99982113"
                           y3="3.06577"
                           yFract="0.69301756"
                           z3="14.69508"
                           zFract="0.87265159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.78607"
                           xFract="0.36553791"
                           y3="1.87262"
                           yFract="0.42330563"
                           z3="8.56081"
                           zFract="0.50837453"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67969"
                           xFract="0.52334863"
                           y3="3.45312"
                           yFract="0.78057738"
                           z3="10.42044"
                           zFract="0.61880667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s6s11;s7;s5s7s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s12s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.594">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33292"
                           xFract="0.9070431"
                           y3="3.98442"
                           yFract="0.90067802"
                           z3="4.29841"
                           zFract="0.25525647"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72305"
                           xFract="0.18383156"
                           y3="0.37411"
                           yFract="0.08456767"
                           z3="6.39324"
                           zFract="0.37965571"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49767"
                           xFract="0.52209064"
                           y3="2.02521"
                           yFract="0.45779873"
                           z3="16.8280"
                           zFract="0.99931276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03217"
                           xFract="0.10911105"
                           y3="1.02109"
                           yFract="0.23081723"
                           z3="2.16379"
                           zFract="0.12849435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22833"
                           xFract="0.88735698"
                           y3="3.9914"
                           yFract="0.90225583"
                           z3="12.61358"
                           zFract="0.74904394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91046"
                           xFract="0.46232654"
                           y3="0.78147"
                           yFract="0.17665159"
                           z3="14.68947"
                           zFract="0.87231844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98055"
                           xFract="0.84814895"
                           y3="4.07367"
                           yFract="0.92085289"
                           z3="8.30513"
                           zFract="0.49319125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57431"
                           xFract="0.01596571"
                           y3="1.13599"
                           yFract="0.25679023"
                           z3="10.45829"
                           zFract="0.62105435"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70876"
                           xFract="0.94209778"
                           y3="1.91155"
                           yFract="0.43210639"
                           z3="4.22541"
                           zFract="0.25092145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40424"
                           xFract="0.23647874"
                           y3="2.79243"
                           yFract="0.63122827"
                           z3="6.32195"
                           zFract="0.37542223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19863"
                           xFract="0.52487803"
                           y3="4.29987"
                           yFract="0.97198497"
                           z3="16.78237"
                           zFract="0.99660307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.16661"
                           xFract="0.14903001"
                           y3="3.33918"
                           yFract="0.75482085"
                           z3="2.02059"
                           zFract="0.11999057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4213"
                           xFract="0.86043779"
                           y3="1.68695"
                           yFract="0.38133553"
                           z3="12.65303"
                           zFract="0.75138663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70893"
                           xFract="0.47330847"
                           y3="2.95974"
                           yFract="0.66904891"
                           z3="14.77394"
                           zFract="0.8773346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28195"
                           xFract="0.86528536"
                           y3="1.9712"
                           yFract="0.44559017"
                           z3="8.37623"
                           zFract="0.49741345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10274"
                           xFract="0.97907337"
                           y3="3.28835"
                           yFract="0.74333168"
                           z3="10.44214"
                           zFract="0.6200953"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12711"
                           xFract="0.43601125"
                           y3="4.07781"
                           yFract="0.92178827"
                           z3="4.31008"
                           zFract="0.25594948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40852"
                           xFract="0.72448492"
                           y3="0.50623"
                           yFract="0.11443396"
                           z3="6.28142"
                           zFract="0.3730154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05935"
                           xFract="0.03051407"
                           y3="2.10482"
                           yFract="0.47579399"
                           z3="16.81246"
                           zFract="0.99838993"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43287"
                           xFract="0.61688031"
                           y3="1.24406"
                           yFract="0.2812201"
                           z3="2.11135"
                           zFract="0.12538026"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29443"
                           xFract="0.37785236"
                           y3="3.85305"
                           yFract="0.87098128"
                           z3="12.59886"
                           zFract="0.74816981"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51433"
                           xFract="0.96994435"
                           y3="0.76264"
                           yFract="0.17239565"
                           z3="14.7835"
                           zFract="0.87790231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55544"
                           xFract="0.35601686"
                           y3="4.11194"
                           yFract="0.92950326"
                           z3="8.39851"
                           zFract="0.49873652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90276"
                           xFract="0.50455648"
                           y3="1.16844"
                           yFract="0.2641261"
                           z3="10.5840"
                           zFract="0.6285195"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99724"
                           xFract="0.39568581"
                           y3="1.7736"
                           yFract="0.40092222"
                           z3="4.1935"
                           zFract="0.24902651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98659"
                           xFract="0.68919514"
                           y3="2.65685"
                           yFract="0.60058096"
                           z3="6.42973"
                           zFract="0.38182263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23059"
                           xFract="0.04212258"
                           y3="4.23617"
                           yFract="0.95758506"
                           z3="0.09288"
                           zFract="0.00551558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29621"
                           xFract="0.63857113"
                           y3="3.40472"
                           yFract="0.7696367"
                           z3="2.12472"
                           zFract="0.12617422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85436"
                           xFract="0.3586605"
                           y3="1.69349"
                           yFract="0.38281333"
                           z3="12.52054"
                           zFract="0.74351886"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76125"
                           xFract="0.00245064"
                           y3="3.07225"
                           yFract="0.69448124"
                           z3="14.70538"
                           zFract="0.87326324"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79028"
                           xFract="0.36651014"
                           y3="1.87393"
                           yFract="0.42360175"
                           z3="8.56062"
                           zFract="0.50836325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6842"
                           xFract="0.52408347"
                           y3="3.45181"
                           yFract="0.78028125"
                           z3="10.41963"
                           zFract="0.61875857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s15;s1s10s12;s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s12s20s25;s5s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.595">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33888"
                           xFract="0.90793069"
                           y3="3.98195"
                           yFract="0.90011968"
                           z3="4.31542"
                           zFract="0.25626659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72493"
                           xFract="0.18350675"
                           y3="0.36798"
                           yFract="0.08318198"
                           z3="6.39349"
                           zFract="0.37967056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49822"
                           xFract="0.52325735"
                           y3="2.03458"
                           yFract="0.45991682"
                           z3="16.82003"
                           zFract="0.99883947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03237"
                           xFract="0.11040334"
                           y3="1.03287"
                           yFract="0.23348009"
                           z3="2.15177"
                           zFract="0.12778056"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22734"
                           xFract="0.88766161"
                           y3="3.99581"
                           yFract="0.90325271"
                           z3="12.60631"
                           zFract="0.74861222"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90614"
                           xFract="0.46051786"
                           y3="0.77295"
                           yFract="0.17472565"
                           z3="14.68756"
                           zFract="0.87220502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.97805"
                           xFract="0.84673499"
                           y3="4.06549"
                           yFract="0.91900381"
                           z3="8.30082"
                           zFract="0.4929353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57373"
                           xFract="0.01647937"
                           y3="1.13953"
                           yFract="0.25759045"
                           z3="10.45583"
                           zFract="0.62090827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7103"
                           xFract="0.94355551"
                           y3="1.92178"
                           yFract="0.43441888"
                           z3="4.24208"
                           zFract="0.25191138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.41824"
                           xFract="0.23235687"
                           y3="2.78021"
                           yFract="0.62846594"
                           z3="6.32179"
                           zFract="0.37541273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19499"
                           xFract="0.52349408"
                           y3="4.29393"
                           yFract="0.97064224"
                           z3="16.78261"
                           zFract="0.99661732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17603"
                           xFract="0.14794091"
                           y3="3.34586"
                           yFract="0.75633086"
                           z3="2.02474"
                           zFract="0.12023702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42263"
                           xFract="0.86099203"
                           y3="1.68955"
                           yFract="0.38192326"
                           z3="12.63741"
                           zFract="0.75045906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71529"
                           xFract="0.47463604"
                           y3="2.96047"
                           yFract="0.66921393"
                           z3="14.77517"
                           zFract="0.87740764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27859"
                           xFract="0.8647214"
                           y3="1.97203"
                           yFract="0.44577779"
                           z3="8.37907"
                           zFract="0.4975821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10193"
                           xFract="0.97764666"
                           y3="3.27713"
                           yFract="0.7407954"
                           z3="10.43629"
                           zFract="0.6197479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12022"
                           xFract="0.43810264"
                           y3="4.08438"
                           yFract="0.92327342"
                           z3="4.32339"
                           zFract="0.25673988"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41276"
                           xFract="0.72403212"
                           y3="0.49488"
                           yFract="0.1118683"
                           z3="6.27605"
                           zFract="0.37269651"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06155"
                           xFract="0.03028909"
                           y3="2.10664"
                           yFract="0.4762054"
                           z3="16.80607"
                           zFract="0.99801047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43703"
                           xFract="0.61861132"
                           y3="1.25217"
                           yFract="0.28305337"
                           z3="2.1100"
                           zFract="0.12530009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.29765"
                           xFract="0.37768427"
                           y3="3.85714"
                           yFract="0.87190582"
                           z3="12.59981"
                           zFract="0.74822622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50424"
                           xFract="0.96682866"
                           y3="0.75255"
                           yFract="0.1701148"
                           z3="14.77332"
                           zFract="0.87729778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.55249"
                           xFract="0.35598742"
                           y3="4.10657"
                           yFract="0.92828937"
                           z3="8.40479"
                           zFract="0.49910945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91323"
                           xFract="0.50836593"
                           y3="1.18401"
                           yFract="0.26764569"
                           z3="10.57908"
                           zFract="0.62822733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00737"
                           xFract="0.39764405"
                           y3="1.77338"
                           yFract="0.40087249"
                           z3="4.19777"
                           zFract="0.24928008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98028"
                           xFract="0.68673241"
                           y3="2.64599"
                           yFract="0.59812606"
                           z3="6.41865"
                           zFract="0.38116466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.22579"
                           xFract="0.04244513"
                           y3="4.23071"
                           yFract="0.95635083"
                           z3="0.10676"
                           zFract="0.00633983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28612"
                           xFract="0.6371689"
                           y3="3.40979"
                           yFract="0.77078277"
                           z3="2.12403"
                           zFract="0.12613325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84659"
                           xFract="0.35723209"
                           y3="1.69431"
                           yFract="0.38299869"
                           z3="12.52824"
                           zFract="0.74397611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.75209"
                           xFract="0.00494347"
                           y3="3.07844"
                           yFract="0.69588049"
                           z3="14.71587"
                           zFract="0.87388618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79396"
                           xFract="0.36737636"
                           y3="1.87522"
                           yFract="0.42389336"
                           z3="8.55916"
                           zFract="0.50827655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68843"
                           xFract="0.52471941"
                           y3="3.45011"
                           yFract="0.77989697"
                           z3="10.41935"
                           zFract="0.61874194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s15;s1s10s12;s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s12s20s25;s5s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.596">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34527"
                           xFract="0.90891036"
                           y3="3.97955"
                           yFract="0.89957716"
                           z3="4.33233"
                           zFract="0.25727078"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.72784"
                           xFract="0.1834887"
                           y3="0.36278"
                           yFract="0.08200652"
                           z3="6.39339"
                           zFract="0.37966462"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49877"
                           xFract="0.52448736"
                           y3="2.04451"
                           yFract="0.46216149"
                           z3="16.8122"
                           zFract="0.99837449"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03297"
                           xFract="0.11177216"
                           y3="1.04602"
                           yFract="0.23645265"
                           z3="2.1393"
                           zFract="0.12704004"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22596"
                           xFract="0.88781869"
                           y3="3.99959"
                           yFract="0.90410718"
                           z3="12.59888"
                           zFract="0.74817099"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90229"
                           xFract="0.45885431"
                           y3="0.7649"
                           yFract="0.17290594"
                           z3="14.68524"
                           zFract="0.87206725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.97533"
                           xFract="0.845365"
                           y3="4.05808"
                           yFract="0.91732878"
                           z3="8.29769"
                           zFract="0.49274943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57349"
                           xFract="0.01695358"
                           y3="1.14331"
                           yFract="0.25844492"
                           z3="10.45348"
                           zFract="0.62076871"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71106"
                           xFract="0.94484697"
                           y3="1.93189"
                           yFract="0.43670425"
                           z3="4.25875"
                           zFract="0.25290131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.43313"
                           xFract="0.22788444"
                           y3="2.76643"
                           yFract="0.62535097"
                           z3="6.32221"
                           zFract="0.37543767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1923"
                           xFract="0.52227123"
                           y3="4.28777"
                           yFract="0.96924977"
                           z3="16.78346"
                           zFract="0.9966678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18583"
                           xFract="0.14678873"
                           y3="3.35264"
                           yFract="0.75786348"
                           z3="2.03057"
                           zFract="0.12058322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42367"
                           xFract="0.86152226"
                           y3="1.69244"
                           yFract="0.38257655"
                           z3="12.62128"
                           zFract="0.74950119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72197"
                           xFract="0.47606129"
                           y3="2.96151"
                           yFract="0.66944902"
                           z3="14.77554"
                           zFract="0.87742962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27576"
                           xFract="0.86414252"
                           y3="1.97181"
                           yFract="0.44572806"
                           z3="8.38202"
                           zFract="0.49775728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10252"
                           xFract="0.97652453"
                           y3="3.26618"
                           yFract="0.73832015"
                           z3="10.43059"
                           zFract="0.61940941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.11384"
                           xFract="0.44014393"
                           y3="4.09139"
                           yFract="0.92485803"
                           z3="4.3355"
                           zFract="0.25745902"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41674"
                           xFract="0.72357816"
                           y3="0.48397"
                           yFract="0.1094021"
                           z3="6.27126"
                           zFract="0.37241206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06336"
                           xFract="0.03000597"
                           y3="2.10727"
                           yFract="0.47634781"
                           z3="16.79976"
                           zFract="0.99763575"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44226"
                           xFract="0.62050999"
                           y3="1.25991"
                           yFract="0.28480299"
                           z3="2.10891"
                           zFract="0.12523536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.30175"
                           xFract="0.37740042"
                           y3="3.86173"
                           yFract="0.87294339"
                           z3="12.60083"
                           zFract="0.74828679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49358"
                           xFract="0.9635946"
                           y3="0.7424"
                           yFract="0.16782039"
                           z3="14.76283"
                           zFract="0.87667485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54929"
                           xFract="0.35603066"
                           y3="4.10141"
                           yFract="0.92712296"
                           z3="8.41153"
                           zFract="0.4995097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92499"
                           xFract="0.51234994"
                           y3="1.19889"
                           yFract="0.27100932"
                           z3="10.57323"
                           zFract="0.62787994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01874"
                           xFract="0.39988458"
                           y3="1.77351"
                           yFract="0.40090188"
                           z3="4.20273"
                           zFract="0.24957462"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.97438"
                           xFract="0.68420527"
                           y3="2.63385"
                           yFract="0.59538181"
                           z3="6.40608"
                           zFract="0.3804182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.22222"
                           xFract="0.04255967"
                           y3="4.22554"
                           yFract="0.95518216"
                           z3="0.11996"
                           zFract="0.0071237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27532"
                           xFract="0.6356175"
                           y3="3.41477"
                           yFract="0.7719085"
                           z3="2.12326"
                           zFract="0.12608752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8385"
                           xFract="0.35580093"
                           y3="1.69566"
                           yFract="0.38330386"
                           z3="12.5375"
                           zFract="0.74452601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74359"
                           xFract="0.00726076"
                           y3="3.08422"
                           yFract="0.69718706"
                           z3="14.72637"
                           zFract="0.87450971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79702"
                           xFract="0.36811103"
                           y3="1.87642"
                           yFract="0.42416462"
                           z3="8.55638"
                           zFract="0.50811146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69234"
                           xFract="0.52525541"
                           y3="3.44808"
                           yFract="0.77943809"
                           z3="10.41965"
                           zFract="0.61875975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s15;s1s10s12;s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s17s20;s1s2s7s10s15s18s25;s12;s1s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.597">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35205"
                           xFract="0.90998334"
                           y3="3.9773"
                           yFract="0.89906855"
                           z3="4.34891"
                           zFract="0.25825536"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.73183"
                           xFract="0.18378831"
                           y3="0.35852"
                           yFract="0.08104355"
                           z3="6.39306"
                           zFract="0.37964502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49934"
                           xFract="0.52577102"
                           y3="2.05488"
                           yFract="0.46450563"
                           z3="16.8046"
                           zFract="0.99792317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03398"
                           xFract="0.11321782"
                           y3="1.06056"
                           yFract="0.23973941"
                           z3="2.12651"
                           zFract="0.12628052"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.22418"
                           xFract="0.88781835"
                           y3="4.00267"
                           yFract="0.90480341"
                           z3="12.5913"
                           zFract="0.74772086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89894"
                           xFract="0.45735647"
                           y3="0.75745"
                           yFract="0.17122187"
                           z3="14.68252"
                           zFract="0.87190572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.97245"
                           xFract="0.84405636"
                           y3="4.05149"
                           yFract="0.91583911"
                           z3="8.29575"
                           zFract="0.49263423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57348"
                           xFract="0.01740086"
                           y3="1.14725"
                           yFract="0.25933555"
                           z3="10.4512"
                           zFract="0.62063332"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71109"
                           xFract="0.94597066"
                           y3="1.94178"
                           yFract="0.43893988"
                           z3="4.27526"
                           zFract="0.25388174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44883"
                           xFract="0.22308391"
                           y3="2.75115"
                           yFract="0.62189692"
                           z3="6.32333"
                           zFract="0.37550418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1906"
                           xFract="0.52122525"
                           y3="4.28146"
                           yFract="0.96782339"
                           z3="16.78493"
                           zFract="0.99675509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.19595"
                           xFract="0.14558181"
                           y3="3.35949"
                           yFract="0.75941192"
                           z3="2.03819"
                           zFract="0.12103573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42435"
                           xFract="0.86202272"
                           y3="1.69569"
                           yFract="0.38331121"
                           z3="12.60476"
                           zFract="0.74852017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72892"
                           xFract="0.47756879"
                           y3="2.96281"
                           yFract="0.66974289"
                           z3="14.77496"
                           zFract="0.87739517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27351"
                           xFract="0.8635472"
                           y3="1.97044"
                           yFract="0.44541837"
                           z3="8.38495"
                           zFract="0.49793127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1046"
                           xFract="0.97575174"
                           y3="3.25574"
                           yFract="0.73596019"
                           z3="10.42511"
                           zFract="0.61908399"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10801"
                           xFract="0.44211936"
                           y3="4.09877"
                           yFract="0.92652628"
                           z3="4.34623"
                           zFract="0.25809621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42043"
                           xFract="0.72312281"
                           y3="0.47355"
                           yFract="0.10704666"
                           z3="6.26723"
                           zFract="0.37217274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06473"
                           xFract="0.02966204"
                           y3="2.1066"
                           yFract="0.47619636"
                           z3="16.79363"
                           zFract="0.99727173"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44852"
                           xFract="0.6225696"
                           y3="1.26729"
                           yFract="0.28647124"
                           z3="2.1081"
                           zFract="0.12518726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.30673"
                           xFract="0.37700194"
                           y3="3.86683"
                           yFract="0.87409624"
                           z3="12.6019"
                           zFract="0.74835033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48238"
                           xFract="0.96025822"
                           y3="0.73228"
                           yFract="0.16553277"
                           z3="14.75209"
                           zFract="0.87603706"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54588"
                           xFract="0.35614101"
                           y3="4.09648"
                           yFract="0.92600853"
                           z3="8.41866"
                           zFract="0.49993311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93786"
                           xFract="0.51645292"
                           y3="1.2129"
                           yFract="0.27417628"
                           z3="10.56659"
                           zFract="0.62748563"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03127"
                           xFract="0.40238838"
                           y3="1.77396"
                           yFract="0.4010036"
                           z3="4.20825"
                           zFract="0.24990242"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9689"
                           xFract="0.68161795"
                           y3="2.62045"
                           yFract="0.59235274"
                           z3="6.39215"
                           zFract="0.37959098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.2200"
                           xFract="0.04245514"
                           y3="4.22077"
                           yFract="0.9541039"
                           z3="0.13232"
                           zFract="0.00785768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26386"
                           xFract="0.63392899"
                           y3="3.41968"
                           yFract="0.7730184"
                           z3="2.1225"
                           zFract="0.12604239"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83019"
                           xFract="0.35438435"
                           y3="1.69752"
                           yFract="0.38372431"
                           z3="12.5482"
                           zFract="0.74516142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73583"
                           xFract="0.00937441"
                           y3="3.08948"
                           yFract="0.69837608"
                           z3="14.73675"
                           zFract="0.87512611"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79941"
                           xFract="0.36869532"
                           y3="1.87745"
                           yFract="0.42439745"
                           z3="8.55221"
                           zFract="0.50786383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69587"
                           xFract="0.52568198"
                           y3="3.44574"
                           yFract="0.77890913"
                           z3="10.42061"
                           zFract="0.61881676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s15;s1s10s12;s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s12;s1s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.598">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35918"
                           xFract="0.91115197"
                           y3="3.97529"
                           yFract="0.89861419"
                           z3="4.3649"
                           zFract="0.25920491"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.73691"
                           xFract="0.18440868"
                           y3="0.35521"
                           yFract="0.08029533"
                           z3="6.39259"
                           zFract="0.37961711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49997"
                           xFract="0.52710146"
                           y3="2.06556"
                           yFract="0.46691984"
                           z3="16.79731"
                           zFract="0.99749026"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03541"
                           xFract="0.11474063"
                           y3="1.07651"
                           yFract="0.24334491"
                           z3="2.11358"
                           zFract="0.12551268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.2220"
                           xFract="0.88765041"
                           y3="4.00496"
                           yFract="0.90532106"
                           z3="12.58355"
                           zFract="0.74726064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89613"
                           xFract="0.45605249"
                           y3="0.75078"
                           yFract="0.16971412"
                           z3="14.67944"
                           zFract="0.87172282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.96945"
                           xFract="0.84282256"
                           y3="4.04577"
                           yFract="0.9145461"
                           z3="8.29496"
                           zFract="0.49258731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57358"
                           xFract="0.01783564"
                           y3="1.15127"
                           yFract="0.26024427"
                           z3="10.44897"
                           zFract="0.62050089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71044"
                           xFract="0.94692167"
                           y3="1.95132"
                           yFract="0.44109639"
                           z3="4.29139"
                           zFract="0.2548396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.46521"
                           xFract="0.21798863"
                           y3="2.73444"
                           yFract="0.61811962"
                           z3="6.32528"
                           zFract="0.37561998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1899"
                           xFract="0.52036937"
                           y3="4.2751"
                           yFract="0.96638572"
                           z3="16.78703"
                           zFract="0.9968798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20634"
                           xFract="0.14432882"
                           y3="3.3664"
                           yFract="0.76097392"
                           z3="2.0477"
                           zFract="0.12160047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42461"
                           xFract="0.86248616"
                           y3="1.69934"
                           yFract="0.38413629"
                           z3="12.58799"
                           zFract="0.7475243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73611"
                           xFract="0.47914814"
                           y3="2.96433"
                           yFract="0.67008649"
                           z3="14.77333"
                           zFract="0.87729838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27185"
                           xFract="0.86292837"
                           y3="1.96784"
                           yFract="0.44483064"
                           z3="8.38775"
                           zFract="0.49809755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10829"
                           xFract="0.97538455"
                           y3="3.2461"
                           yFract="0.73378108"
                           z3="10.4199"
                           zFract="0.6187746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10281"
                           xFract="0.44400198"
                           y3="4.10642"
                           yFract="0.92825557"
                           z3="4.35538"
                           zFract="0.25863958"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42385"
                           xFract="0.72267112"
                           y3="0.46363"
                           yFract="0.10480424"
                           z3="6.2642"
                           zFract="0.37199281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06563"
                           xFract="0.02925189"
                           y3="2.10453"
                           yFract="0.47572844"
                           z3="16.78778"
                           zFract="0.99692433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45577"
                           xFract="0.62478007"
                           y3="1.27429"
                           yFract="0.28805359"
                           z3="2.10754"
                           zFract="0.12515401"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.31259"
                           xFract="0.37648657"
                           y3="3.87242"
                           yFract="0.87535986"
                           z3="12.60296"
                           zFract="0.74841328"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47071"
                           xFract="0.95684679"
                           y3="0.72231"
                           yFract="0.16327905"
                           z3="14.74116"
                           zFract="0.875388"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.54228"
                           xFract="0.35632019"
                           y3="4.09183"
                           yFract="0.9249574"
                           z3="8.42613"
                           zFract="0.5003767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95164"
                           xFract="0.5206131"
                           y3="1.22584"
                           yFract="0.27710137"
                           z3="10.55928"
                           zFract="0.62705153"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04481"
                           xFract="0.4051238"
                           y3="1.77471"
                           yFract="0.40117314"
                           z3="4.21421"
                           zFract="0.25025635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.96387"
                           xFract="0.67897856"
                           y3="2.60581"
                           yFract="0.58904337"
                           z3="6.37704"
                           zFract="0.37869369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.21923"
                           xFract="0.04212439"
                           y3="4.21651"
                           yFract="0.95314093"
                           z3="0.14364"
                           zFract="0.00852991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25181"
                           xFract="0.63212385"
                           y3="3.42458"
                           yFract="0.77412604"
                           z3="2.12182"
                           zFract="0.12600201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82178"
                           xFract="0.35300358"
                           y3="1.69987"
                           yFract="0.38425552"
                           z3="12.56019"
                           zFract="0.74587343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72893"
                           xFract="0.01124623"
                           y3="3.09409"
                           yFract="0.69941817"
                           z3="14.74684"
                           zFract="0.8757253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.80105"
                           xFract="0.36910567"
                           y3="1.87824"
                           yFract="0.42457603"
                           z3="8.54663"
                           zFract="0.50753247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6990"
                           xFract="0.52600086"
                           y3="3.44314"
                           yFract="0.7783214"
                           z3="10.42228"
                           zFract="0.61891593"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s12;s1s4s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.599">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3666"
                           xFract="0.91241692"
                           y3="3.97363"
                           yFract="0.89823895"
                           z3="4.38005"
                           zFract="0.26010458"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.74313"
                           xFract="0.18535734"
                           y3="0.35283"
                           yFract="0.07975733"
                           z3="6.39212"
                           zFract="0.3795892"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50072"
                           xFract="0.52847347"
                           y3="2.0764"
                           yFract="0.46937022"
                           z3="16.79045"
                           zFract="0.99708289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03725"
                           xFract="0.11634027"
                           y3="1.09385"
                           yFract="0.24726461"
                           z3="2.10065"
                           zFract="0.12474485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21942"
                           xFract="0.88730696"
                           y3="4.00639"
                           yFract="0.90564431"
                           z3="12.57562"
                           zFract="0.74678972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89387"
                           xFract="0.45495791"
                           y3="0.74501"
                           yFract="0.16840981"
                           z3="14.67605"
                           zFract="0.87152151"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.9664"
                           xFract="0.84167957"
                           y3="4.04094"
                           yFract="0.91345428"
                           z3="8.29526"
                           zFract="0.49260513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57365"
                           xFract="0.01827743"
                           y3="1.1553"
                           yFract="0.26115525"
                           z3="10.44674"
                           zFract="0.62036847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70914"
                           xFract="0.94769345"
                           y3="1.9604"
                           yFract="0.44314893"
                           z3="4.30693"
                           zFract="0.25576242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.48211"
                           xFract="0.21264463"
                           y3="2.71643"
                           yFract="0.61404846"
                           z3="6.3282"
                           zFract="0.37579338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19019"
                           xFract="0.51971182"
                           y3="4.26878"
                           yFract="0.96495708"
                           z3="16.78975"
                           zFract="0.99704132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21697"
                           xFract="0.14303223"
                           y3="3.37334"
                           yFract="0.7625427"
                           z3="2.05916"
                           zFract="0.12228101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4244"
                           xFract="0.86290732"
                           y3="1.70343"
                           yFract="0.38506084"
                           z3="12.57111"
                           zFract="0.7465219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74347"
                           xFract="0.48078111"
                           y3="2.96603"
                           yFract="0.67047077"
                           z3="14.77057"
                           zFract="0.87713448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27082"
                           xFract="0.86228706"
                           y3="1.96395"
                           yFract="0.44395131"
                           z3="8.39029"
                           zFract="0.49824838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11366"
                           xFract="0.97546831"
                           y3="3.23754"
                           yFract="0.73184609"
                           z3="10.41502"
                           zFract="0.61848481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0983"
                           xFract="0.44576761"
                           y3="4.11423"
                           yFract="0.93002102"
                           z3="4.36281"
                           zFract="0.2590808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42699"
                           xFract="0.72222113"
                           y3="0.45421"
                           yFract="0.10267485"
                           z3="6.26237"
                           zFract="0.37188413"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06603"
                           xFract="0.02877574"
                           y3="2.10101"
                           yFract="0.47493274"
                           z3="16.78232"
                           zFract="0.9966001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46396"
                           xFract="0.62713274"
                           y3="1.28092"
                           yFract="0.28955231"
                           z3="2.10725"
                           zFract="0.12513678"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.31931"
                           xFract="0.37585822"
                           y3="3.8785"
                           yFract="0.87673424"
                           z3="12.60397"
                           zFract="0.74847326"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45864"
                           xFract="0.95338643"
                           y3="0.7126"
                           yFract="0.1610841"
                           z3="14.73011"
                           zFract="0.8747318"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53857"
                           xFract="0.35655369"
                           y3="4.08747"
                           yFract="0.92397183"
                           z3="8.43388"
                           zFract="0.50083693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96608"
                           xFract="0.52475895"
                           y3="1.23751"
                           yFract="0.27973937"
                           z3="10.55146"
                           zFract="0.62658715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05921"
                           xFract="0.4080581"
                           y3="1.77573"
                           yFract="0.40140372"
                           z3="4.22044"
                           zFract="0.25062631"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95931"
                           xFract="0.67629895"
                           y3="2.5900"
                           yFract="0.58546952"
                           z3="6.36098"
                           zFract="0.37773998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.21996"
                           xFract="0.04156668"
                           y3="4.21284"
                           yFract="0.95231132"
                           z3="0.15376"
                           zFract="0.00913087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23925"
                           xFract="0.63022"
                           y3="3.42949"
                           yFract="0.77523594"
                           z3="2.12129"
                           zFract="0.12597053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.81338"
                           xFract="0.35168015"
                           y3="1.70271"
                           yFract="0.3848975"
                           z3="12.5733"
                           zFract="0.74665195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72298"
                           xFract="0.01284505"
                           y3="3.09793"
                           yFract="0.7002862"
                           z3="14.75648"
                           zFract="0.87629776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8019"
                           xFract="0.36932745"
                           y3="1.87873"
                           yFract="0.42468679"
                           z3="8.53961"
                           zFract="0.50711559"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7017"
                           xFract="0.5262073"
                           y3="3.44029"
                           yFract="0.77767716"
                           z3="10.42474"
                           zFract="0.61906202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s12;s1s4s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s15s23s24s26;s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.600">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37425"
                           xFract="0.91377776"
                           y3="3.97242"
                           yFract="0.89796543"
                           z3="4.39411"
                           zFract="0.26093952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75048"
                           xFract="0.18663006"
                           y3="0.35136"
                           yFract="0.07942504"
                           z3="6.39177"
                           zFract="0.37956842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5016"
                           xFract="0.52987207"
                           y3="2.08725"
                           yFract="0.47182286"
                           z3="16.78411"
                           zFract="0.99670639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03948"
                           xFract="0.11801842"
                           y3="1.11256"
                           yFract="0.251494"
                           z3="2.08788"
                           zFract="0.12398652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21643"
                           xFract="0.88677813"
                           y3="4.00689"
                           yFract="0.90575734"
                           z3="12.56751"
                           zFract="0.74630812"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8922"
                           xFract="0.45409863"
                           y3="0.7403"
                           yFract="0.16734511"
                           z3="14.67241"
                           zFract="0.87130535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.96337"
                           xFract="0.84064334"
                           y3="4.03702"
                           yFract="0.91256816"
                           z3="8.2966"
                           zFract="0.4926847"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57355"
                           xFract="0.01874346"
                           y3="1.15925"
                           yFract="0.26204815"
                           z3="10.44448"
                           zFract="0.62023426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70728"
                           xFract="0.94828778"
                           y3="1.96888"
                           yFract="0.44506583"
                           z3="4.32165"
                           zFract="0.25663656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.49935"
                           xFract="0.20710521"
                           y3="2.69728"
                           yFract="0.60971961"
                           z3="6.33222"
                           zFract="0.3760321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19144"
                           xFract="0.51925916"
                           y3="4.26261"
                           yFract="0.96356236"
                           z3="16.79306"
                           zFract="0.99723788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2278"
                           xFract="0.14169876"
                           y3="3.3803"
                           yFract="0.76411601"
                           z3="2.07262"
                           zFract="0.12308032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42366"
                           xFract="0.86327559"
                           y3="1.70797"
                           yFract="0.3860871"
                           z3="12.55428"
                           zFract="0.74552247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75092"
                           xFract="0.48244526"
                           y3="2.96785"
                           yFract="0.67088219"
                           z3="14.76663"
                           zFract="0.87690051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27041"
                           xFract="0.86161794"
                           y3="1.95874"
                           yFract="0.44277359"
                           z3="8.39245"
                           zFract="0.49837665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1208"
                           xFract="0.97605455"
                           y3="3.23036"
                           yFract="0.73022305"
                           z3="10.41053"
                           zFract="0.61821817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09452"
                           xFract="0.44739259"
                           y3="4.12206"
                           yFract="0.93179099"
                           z3="4.36836"
                           zFract="0.25941038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42986"
                           xFract="0.7217714"
                           y3="0.44526"
                           yFract="0.10065171"
                           z3="6.26193"
                           zFract="0.37185801"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06589"
                           xFract="0.02823463"
                           y3="2.09598"
                           yFract="0.47379571"
                           z3="16.77737"
                           zFract="0.99630615"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47301"
                           xFract="0.62960969"
                           y3="1.28716"
                           yFract="0.29096286"
                           z3="2.10721"
                           zFract="0.12513441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.32688"
                           xFract="0.37511886"
                           y3="3.88507"
                           yFract="0.87821938"
                           z3="12.60488"
                           zFract="0.7485273"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44624"
                           xFract="0.94990216"
                           y3="0.70325"
                           yFract="0.15897053"
                           z3="14.71901"
                           zFract="0.87407264"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.5348"
                           xFract="0.35683623"
                           y3="4.08344"
                           yFract="0.92306085"
                           z3="8.44182"
                           zFract="0.50130844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98093"
                           xFract="0.52882004"
                           y3="1.24772"
                           yFract="0.28204734"
                           z3="10.54325"
                           zFract="0.62609961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07429"
                           xFract="0.41115265"
                           y3="1.77699"
                           yFract="0.40168854"
                           z3="4.22678"
                           zFract="0.2510028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95526"
                           xFract="0.6736005"
                           y3="2.57314"
                           yFract="0.58165832"
                           z3="6.34422"
                           zFract="0.37674471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.22223"
                           xFract="0.04078435"
                           y3="4.20985"
                           yFract="0.95163543"
                           z3="0.16253"
                           zFract="0.00965167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.22629"
                           xFract="0.62824123"
                           y3="3.43443"
                           yFract="0.77635263"
                           z3="2.12098"
                           zFract="0.12595213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80512"
                           xFract="0.35043724"
                           y3="1.70602"
                           yFract="0.38564573"
                           z3="12.58736"
                           zFract="0.74748689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71808"
                           xFract="0.01414224"
                           y3="3.10092"
                           yFract="0.70096209"
                           z3="14.76554"
                           zFract="0.87683578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8019"
                           xFract="0.36934101"
                           y3="1.87885"
                           yFract="0.42471392"
                           z3="8.53116"
                           zFract="0.5066138"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70398"
                           xFract="0.52630666"
                           y3="3.43722"
                           yFract="0.77698319"
                           z3="10.42801"
                           zFract="0.6192562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s12;s1s4s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.601">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38203"
                           xFract="0.91522847"
                           y3="3.97178"
                           yFract="0.89782076"
                           z3="4.40684"
                           zFract="0.26169547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.75895"
                           xFract="0.18821925"
                           y3="0.35075"
                           yFract="0.07928715"
                           z3="6.39166"
                           zFract="0.37956188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50268"
                           xFract="0.53129286"
                           y3="2.09795"
                           yFract="0.4742416"
                           z3="16.77838"
                           zFract="0.99636612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04206"
                           xFract="0.11977724"
                           y3="1.13259"
                           yFract="0.25602178"
                           z3="2.07542"
                           zFract="0.12324659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.21302"
                           xFract="0.88605858"
                           y3="4.00643"
                           yFract="0.90565335"
                           z3="12.55922"
                           zFract="0.74581583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89112"
                           xFract="0.45348823"
                           y3="0.73677"
                           yFract="0.16654716"
                           z3="14.66861"
                           zFract="0.87107969"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.96044"
                           xFract="0.83972615"
                           y3="4.03398"
                           yFract="0.91188097"
                           z3="8.29891"
                           zFract="0.49282188"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57312"
                           xFract="0.01925261"
                           y3="1.16301"
                           yFract="0.2628981"
                           z3="10.44216"
                           zFract="0.62009649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70492"
                           xFract="0.94870059"
                           y3="1.97662"
                           yFract="0.44681545"
                           z3="4.3353"
                           zFract="0.25744715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.51672"
                           xFract="0.20143071"
                           y3="2.67716"
                           yFract="0.60517148"
                           z3="6.33747"
                           zFract="0.37634387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19358"
                           xFract="0.5190056"
                           y3="4.25666"
                           yFract="0.96221736"
                           z3="16.79693"
                           zFract="0.9974677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.23882"
                           xFract="0.14033486"
                           y3="3.38732"
                           yFract="0.76570287"
                           z3="2.08806"
                           zFract="0.12399721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42233"
                           xFract="0.86358374"
                           y3="1.7130"
                           yFract="0.38722413"
                           z3="12.53767"
                           zFract="0.7445361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75838"
                           xFract="0.48412155"
                           y3="2.96976"
                           yFract="0.67131394"
                           z3="14.76147"
                           zFract="0.87659408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27061"
                           xFract="0.86091452"
                           y3="1.95217"
                           yFract="0.44128844"
                           z3="8.39413"
                           zFract="0.49847642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12974"
                           xFract="0.97718192"
                           y3="3.22485"
                           yFract="0.72897752"
                           z3="10.40648"
                           zFract="0.61797767"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09152"
                           xFract="0.44885356"
                           y3="4.12979"
                           yFract="0.93353835"
                           z3="4.37194"
                           zFract="0.25962297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43248"
                           xFract="0.72132472"
                           y3="0.43677"
                           yFract="0.09873255"
                           z3="6.26305"
                           zFract="0.37192452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06521"
                           xFract="0.02762856"
                           y3="2.08944"
                           yFract="0.47231735"
                           z3="16.77302"
                           zFract="0.99604783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48283"
                           xFract="0.63219443"
                           y3="1.29302"
                           yFract="0.29228751"
                           z3="2.10741"
                           zFract="0.12514629"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.33528"
                           xFract="0.374269"
                           y3="3.8921"
                           yFract="0.87980851"
                           z3="12.60564"
                           zFract="0.74857243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43361"
                           xFract="0.94643164"
                           y3="0.69442"
                           yFract="0.15697451"
                           z3="14.70792"
                           zFract="0.87341408"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.53102"
                           xFract="0.35716029"
                           y3="4.07976"
                           yFract="0.92222898"
                           z3="8.44989"
                           zFract="0.50178767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9959"
                           xFract="0.53271474"
                           y3="1.25625"
                           yFract="0.28397555"
                           z3="10.53478"
                           zFract="0.62559663"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08983"
                           xFract="0.41436324"
                           y3="1.77848"
                           yFract="0.40202536"
                           z3="4.23302"
                           zFract="0.25137336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95176"
                           xFract="0.67090573"
                           y3="2.55536"
                           yFract="0.57763915"
                           z3="6.32705"
                           zFract="0.37572509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.22603"
                           xFract="0.03978501"
                           y3="4.20759"
                           yFract="0.95112456"
                           z3="0.16985"
                           zFract="0.01008636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21303"
                           xFract="0.62621164"
                           y3="3.43944"
                           yFract="0.77748513"
                           z3="2.12096"
                           zFract="0.12595094"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79708"
                           xFract="0.34928488"
                           y3="1.70975"
                           yFract="0.38648889"
                           z3="12.60215"
                           zFract="0.74836518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71429"
                           xFract="0.01511589"
                           y3="3.10297"
                           yFract="0.7014255"
                           z3="14.77389"
                           zFract="0.87733163"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.80104"
                           xFract="0.36914101"
                           y3="1.87857"
                           yFract="0.42465063"
                           z3="8.52131"
                           zFract="0.50602887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70586"
                           xFract="0.52630171"
                           y3="3.43392"
                           yFract="0.77623723"
                           z3="10.43214"
                           zFract="0.61950146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s10s15s18s25;s12;s1s4s12s20s25;s6s8s13s14s21s24;s14s19s21;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.602">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38985"
                           xFract="0.91676274"
                           y3="3.97181"
                           yFract="0.89782755"
                           z3="4.41804"
                           zFract="0.26236057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.76851"
                           xFract="0.19010997"
                           y3="0.35092"
                           yFract="0.07932558"
                           z3="6.39192"
                           zFract="0.37957732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5040"
                           xFract="0.5327256"
                           y3="2.10834"
                           yFract="0.47659025"
                           z3="16.77334"
                           zFract="0.99606683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04494"
                           xFract="0.12161635"
                           y3="1.15385"
                           yFract="0.2608276"
                           z3="2.06341"
                           zFract="0.12253339"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.20918"
                           xFract="0.88514409"
                           y3="4.00499"
                           yFract="0.90532784"
                           z3="12.55076"
                           zFract="0.74531344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89064"
                           xFract="0.45313882"
                           y3="0.73451"
                           yFract="0.16603629"
                           z3="14.66474"
                           zFract="0.87084988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95771"
                           xFract="0.83894758"
                           y3="4.03182"
                           yFract="0.9113927"
                           z3="8.30212"
                           zFract="0.4930125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57223"
                           xFract="0.0198213"
                           y3="1.1665"
                           yFract="0.26368701"
                           z3="10.43976"
                           zFract="0.61995397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70213"
                           xFract="0.94892863"
                           y3="1.98347"
                           yFract="0.4483639"
                           z3="4.34764"
                           zFract="0.25817994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53399"
                           xFract="0.19569215"
                           y3="2.6563"
                           yFract="0.60045608"
                           z3="6.34406"
                           zFract="0.37673521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19654"
                           xFract="0.51894873"
                           y3="4.25103"
                           yFract="0.9609447"
                           z3="16.80132"
                           zFract="0.99772839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25003"
                           xFract="0.13894395"
                           y3="3.39443"
                           yFract="0.76731009"
                           z3="2.10546"
                           zFract="0.12503049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4204"
                           xFract="0.86382868"
                           y3="1.71851"
                           yFract="0.38846967"
                           z3="12.52144"
                           zFract="0.7435723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76576"
                           xFract="0.48578669"
                           y3="2.97171"
                           yFract="0.67175474"
                           z3="14.75507"
                           zFract="0.87621403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27141"
                           xFract="0.86017936"
                           y3="1.94428"
                           yFract="0.43950491"
                           z3="8.39524"
                           zFract="0.49854234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14053"
                           xFract="0.9788896"
                           y3="3.22127"
                           yFract="0.72816826"
                           z3="10.40291"
                           zFract="0.61776567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08931"
                           xFract="0.45013276"
                           y3="4.13728"
                           yFract="0.93523147"
                           z3="4.37346"
                           zFract="0.25971324"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43484"
                           xFract="0.72086896"
                           y3="0.42865"
                           yFract="0.09689702"
                           z3="6.26586"
                           zFract="0.37209138"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06399"
                           xFract="0.02695754"
                           y3="2.08139"
                           yFract="0.47049764"
                           z3="16.76937"
                           zFract="0.99583108"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49329"
                           xFract="0.63485811"
                           y3="1.29847"
                           yFract="0.29351949"
                           z3="2.10782"
                           zFract="0.12517063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.34447"
                           xFract="0.37331422"
                           y3="3.89957"
                           yFract="0.8814971"
                           z3="12.60621"
                           zFract="0.74860628"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42087"
                           xFract="0.94301192"
                           y3="0.68623"
                           yFract="0.15512316"
                           z3="14.69688"
                           zFract="0.87275848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52731"
                           xFract="0.35751246"
                           y3="4.07645"
                           yFract="0.92148076"
                           z3="8.45797"
                           zFract="0.50226749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01071"
                           xFract="0.53637016"
                           y3="1.26294"
                           yFract="0.28548783"
                           z3="10.52615"
                           zFract="0.62508414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1056"
                           xFract="0.4176392"
                           y3="1.78015"
                           yFract="0.40240287"
                           z3="4.23892"
                           zFract="0.25172372"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94883"
                           xFract="0.66824118"
                           y3="2.53686"
                           yFract="0.57345723"
                           z3="6.30983"
                           zFract="0.3747025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23131"
                           xFract="0.0385807"
                           y3="4.20608"
                           yFract="0.95078322"
                           z3="0.17563"
                           zFract="0.0104296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1996"
                           xFract="0.62415669"
                           y3="3.44452"
                           yFract="0.77863346"
                           z3="2.1213"
                           zFract="0.12597113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78936"
                           xFract="0.34823924"
                           y3="1.71387"
                           yFract="0.38742022"
                           z3="12.61749"
                           zFract="0.74927613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7117"
                           xFract="0.01574047"
                           y3="3.10401"
                           yFract="0.70166059"
                           z3="14.7814"
                           zFract="0.87777761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79929"
                           xFract="0.36871478"
                           y3="1.87783"
                           yFract="0.42448335"
                           z3="8.5101"
                           zFract="0.50536317"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70735"
                           xFract="0.52619555"
                           y3="3.4304"
                           yFract="0.77544153"
                           z3="10.43714"
                           zFract="0.61979838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s12;s1s4s12s17s20;s6s8s13s14s21s24;s14s19s21;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.603">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39763"
                           xFract="0.91837847"
                           y3="3.97263"
                           yFract="0.89801291"
                           z3="4.42752"
                           zFract="0.26292353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.77909"
                           xFract="0.19227724"
                           y3="0.35177"
                           yFract="0.07951772"
                           z3="6.39265"
                           zFract="0.37962067"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50558"
                           xFract="0.53415612"
                           y3="2.11826"
                           yFract="0.47883267"
                           z3="16.76908"
                           zFract="0.99581385"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04804"
                           xFract="0.12353898"
                           y3="1.17623"
                           yFract="0.26588659"
                           z3="2.05196"
                           zFract="0.12185345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.20492"
                           xFract="0.88403435"
                           y3="4.00255"
                           yFract="0.90477628"
                           z3="12.54214"
                           zFract="0.74480155"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89075"
                           xFract="0.45305863"
                           y3="0.73361"
                           yFract="0.16583284"
                           z3="14.6609"
                           zFract="0.87062184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95528"
                           xFract="0.83831929"
                           y3="4.03047"
                           yFract="0.91108753"
                           z3="8.30615"
                           zFract="0.49325182"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5707"
                           xFract="0.02047346"
                           y3="1.16962"
                           yFract="0.26439229"
                           z3="10.43724"
                           zFract="0.61980432"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69901"
                           xFract="0.94897565"
                           y3="1.98929"
                           yFract="0.4496795"
                           z3="4.3584"
                           zFract="0.25881892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.55093"
                           xFract="0.18996168"
                           y3="2.63494"
                           yFract="0.59562765"
                           z3="6.35207"
                           zFract="0.37721087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2002"
                           xFract="0.51907298"
                           y3="4.24579"
                           yFract="0.9597602"
                           z3="16.80616"
                           zFract="0.99801581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26142"
                           xFract="0.13753362"
                           y3="3.40168"
                           yFract="0.76894895"
                           z3="2.12471"
                           zFract="0.12617363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41784"
                           xFract="0.86400341"
                           y3="1.72449"
                           yFract="0.38982144"
                           z3="12.50577"
                           zFract="0.74264176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77294"
                           xFract="0.48741268"
                           y3="2.97366"
                           yFract="0.67219554"
                           z3="14.74746"
                           zFract="0.87576212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27276"
                           xFract="0.85940607"
                           y3="1.9351"
                           yFract="0.43742977"
                           z3="8.3957"
                           zFract="0.49856965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15313"
                           xFract="0.98119574"
                           y3="3.21985"
                           yFract="0.72784728"
                           z3="10.39984"
                           zFract="0.61758336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08789"
                           xFract="0.45121436"
                           y3="4.14439"
                           yFract="0.93683868"
                           z3="4.3729"
                           zFract="0.25967998"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43696"
                           xFract="0.72039899"
                           y3="0.42082"
                           yFract="0.09512705"
                           z3="6.27044"
                           zFract="0.37236336"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06225"
                           xFract="0.02622783"
                           y3="2.07192"
                           yFract="0.46835695"
                           z3="16.76648"
                           zFract="0.99565946"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50427"
                           xFract="0.63757952"
                           y3="1.30353"
                           yFract="0.2946633"
                           z3="2.10842"
                           zFract="0.12520626"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.3544"
                           xFract="0.37226091"
                           y3="3.90745"
                           yFract="0.88327837"
                           z3="12.60654"
                           zFract="0.74862587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40814"
                           xFract="0.93968232"
                           y3="0.67882"
                           yFract="0.15344813"
                           z3="14.68596"
                           zFract="0.87211"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52372"
                           xFract="0.35788184"
                           y3="4.0735"
                           yFract="0.92081391"
                           z3="8.46599"
                           zFract="0.50274375"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02508"
                           xFract="0.53971452"
                           y3="1.26764"
                           yFract="0.28655027"
                           z3="10.51745"
                           zFract="0.6245675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12134"
                           xFract="0.42092624"
                           y3="1.78197"
                           yFract="0.40281428"
                           z3="4.24423"
                           zFract="0.25203905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94652"
                           xFract="0.66564035"
                           y3="2.51785"
                           yFract="0.56916002"
                           z3="6.29292"
                           zFract="0.37369831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.23798"
                           xFract="0.03719018"
                           y3="4.20533"
                           yFract="0.95061368"
                           z3="0.17983"
                           zFract="0.01067901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.18614"
                           xFract="0.62210377"
                           y3="3.44967"
                           yFract="0.77979762"
                           z3="2.12206"
                           zFract="0.12601626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78203"
                           xFract="0.34730837"
                           y3="1.71833"
                           yFract="0.3884284"
                           z3="12.63314"
                           zFract="0.75020549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71033"
                           xFract="0.01600866"
                           y3="3.10401"
                           yFract="0.70166059"
                           z3="14.78798"
                           zFract="0.87816835"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79667"
                           xFract="0.36806512"
                           y3="1.87662"
                           yFract="0.42420983"
                           z3="8.49763"
                           zFract="0.50462266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7085"
                           xFract="0.52599571"
                           y3="3.42664"
                           yFract="0.77459158"
                           z3="10.4430"
                           zFract="0.62014637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s12;s1s4s12s17s20;s6s8s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.604">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40526"
                           xFract="0.92006656"
                           y3="3.97435"
                           yFract="0.89840172"
                           z3="4.43513"
                           zFract="0.26337544"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.79061"
                           xFract="0.19469068"
                           y3="0.35317"
                           yFract="0.0798342"
                           z3="6.39394"
                           zFract="0.37969728"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50747"
                           xFract="0.53557499"
                           y3="2.12754"
                           yFract="0.48093041"
                           z3="16.76565"
                           zFract="0.99561017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05128"
                           xFract="0.12554271"
                           y3="1.19957"
                           yFract="0.2711626"
                           z3="2.04121"
                           zFract="0.12121507"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.20022"
                           xFract="0.88272997"
                           y3="3.99915"
                           yFract="0.90400771"
                           z3="12.53337"
                           zFract="0.74428075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89142"
                           xFract="0.45324405"
                           y3="0.73409"
                           yFract="0.16594135"
                           z3="14.6572"
                           zFract="0.87040212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95324"
                           xFract="0.83785325"
                           y3="4.02988"
                           yFract="0.91095416"
                           z3="8.31092"
                           zFract="0.49353508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56841"
                           xFract="0.02122241"
                           y3="1.17228"
                           yFract="0.26499358"
                           z3="10.43461"
                           zFract="0.61964814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69566"
                           xFract="0.94884879"
                           y3="1.99397"
                           yFract="0.45073742"
                           z3="4.36738"
                           zFract="0.25935218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.56731"
                           xFract="0.18431371"
                           y3="2.61334"
                           yFract="0.59074497"
                           z3="6.36158"
                           zFract="0.37777561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20443"
                           xFract="0.51936081"
                           y3="4.24101"
                           yFract="0.95867968"
                           z3="16.81139"
                           zFract="0.99832639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27301"
                           xFract="0.13610674"
                           y3="3.40913"
                           yFract="0.77063301"
                           z3="2.14566"
                           zFract="0.12741772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41465"
                           xFract="0.86410454"
                           y3="1.73091"
                           yFract="0.39127268"
                           z3="12.49084"
                           zFract="0.74175515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77981"
                           xFract="0.48897346"
                           y3="2.97557"
                           yFract="0.6726273"
                           z3="14.73872"
                           zFract="0.8752431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27461"
                           xFract="0.85859278"
                           y3="1.9247"
                           yFract="0.43507885"
                           z3="8.39548"
                           zFract="0.49855659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16751"
                           xFract="0.98411482"
                           y3="3.22077"
                           yFract="0.72805525"
                           z3="10.39729"
                           zFract="0.61743193"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08723"
                           xFract="0.4520884"
                           y3="4.15098"
                           yFract="0.93832835"
                           z3="4.37029"
                           zFract="0.25952499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43882"
                           xFract="0.71989847"
                           y3="0.41317"
                           yFract="0.09339777"
                           z3="6.27681"
                           zFract="0.37274164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0600"
                           xFract="0.02544537"
                           y3="2.0611"
                           yFract="0.46591109"
                           z3="16.76441"
                           zFract="0.99553653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51563"
                           xFract="0.64032897"
                           y3="1.30818"
                           yFract="0.29571444"
                           z3="2.1092"
                           zFract="0.12525258"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.36503"
                           xFract="0.37111239"
                           y3="3.9157"
                           yFract="0.88514328"
                           z3="12.60659"
                           zFract="0.74862884"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39555"
                           xFract="0.93648298"
                           y3="0.67232"
                           yFract="0.1519788"
                           z3="14.67521"
                           zFract="0.87147163"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.52033"
                           xFract="0.358255"
                           y3="4.07093"
                           yFract="0.92023297"
                           z3="8.47384"
                           zFract="0.50320991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03874"
                           xFract="0.54268479"
                           y3="1.27026"
                           yFract="0.28714252"
                           z3="10.50877"
                           zFract="0.62405205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13679"
                           xFract="0.42416895"
                           y3="1.7839"
                           yFract="0.40325056"
                           z3="4.24865"
                           zFract="0.25230153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94489"
                           xFract="0.66314665"
                           y3="2.49861"
                           yFract="0.56481082"
                           z3="6.27671"
                           zFract="0.3727357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.24592"
                           xFract="0.03563468"
                           y3="4.20532"
                           yFract="0.95061142"
                           z3="0.18245"
                           zFract="0.0108346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17282"
                           xFract="0.62008957"
                           y3="3.45492"
                           yFract="0.78098438"
                           z3="2.1233"
                           zFract="0.1260899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77514"
                           xFract="0.34649529"
                           y3="1.72307"
                           yFract="0.38949987"
                           z3="12.6489"
                           zFract="0.75114138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71021"
                           xFract="0.01591235"
                           y3="3.10295"
                           yFract="0.70142098"
                           z3="14.79356"
                           zFract="0.87849971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79322"
                           xFract="0.36719871"
                           y3="1.87493"
                           yFract="0.4238278"
                           z3="8.4840"
                           zFract="0.50381325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70938"
                           xFract="0.52571588"
                           y3="3.42264"
                           yFract="0.77368738"
                           z3="10.44971"
                           zFract="0.62054484"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
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                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s12;s1s4s12s17s20;s5s6s8s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.605">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41265"
                           xFract="0.92182069"
                           y3="3.97707"
                           yFract="0.89901657"
                           z3="4.44075"
                           zFract="0.26370918"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.80296"
                           xFract="0.19731182"
                           y3="0.35497"
                           yFract="0.08024109"
                           z3="6.39584"
                           zFract="0.37981011"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50967"
                           xFract="0.53696639"
                           y3="2.13604"
                           yFract="0.48285184"
                           z3="16.76308"
                           zFract="0.99545755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05456"
                           xFract="0.12762903"
                           y3="1.22371"
                           yFract="0.27661944"
                           z3="2.03127"
                           zFract="0.12062479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.19508"
                           xFract="0.88123547"
                           y3="3.99483"
                           yFract="0.90303117"
                           z3="12.52449"
                           zFract="0.74375342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89261"
                           xFract="0.45369063"
                           y3="0.73598"
                           yFract="0.16636858"
                           z3="14.65375"
                           zFract="0.87019725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95169"
                           xFract="0.83755998"
                           y3="4.02997"
                           yFract="0.91097451"
                           z3="8.31639"
                           zFract="0.49385991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56522"
                           xFract="0.02208651"
                           y3="1.1744"
                           yFract="0.26547281"
                           z3="10.43185"
                           zFract="0.61948424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69219"
                           xFract="0.94855264"
                           y3="1.99736"
                           yFract="0.45150373"
                           z3="4.37437"
                           zFract="0.25976728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.58288"
                           xFract="0.1788277"
                           y3="2.59177"
                           yFract="0.58586907"
                           z3="6.37259"
                           zFract="0.37842943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2091"
                           xFract="0.51979354"
                           y3="4.23675"
                           yFract="0.95771671"
                           z3="16.81691"
                           zFract="0.99865419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28482"
                           xFract="0.13466958"
                           y3="3.41687"
                           yFract="0.77238264"
                           z3="2.16816"
                           zFract="0.12875386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41083"
                           xFract="0.86412868"
                           y3="1.73774"
                           yFract="0.3928166"
                           z3="12.47682"
                           zFract="0.74092259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78626"
                           xFract="0.49044298"
                           y3="2.9774"
                           yFract="0.67304097"
                           z3="14.72894"
                           zFract="0.87466233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27686"
                           xFract="0.8577312"
                           y3="1.91318"
                           yFract="0.43247476"
                           z3="8.39456"
                           zFract="0.49850195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18355"
                           xFract="0.98763465"
                           y3="3.22413"
                           yFract="0.72881478"
                           z3="10.39527"
                           zFract="0.61731197"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08729"
                           xFract="0.45274915"
                           y3="4.15693"
                           yFract="0.93967335"
                           z3="4.36569"
                           zFract="0.25925182"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44042"
                           xFract="0.7193527"
                           y3="0.40557"
                           yFract="0.09167979"
                           z3="6.28492"
                           zFract="0.37322324"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05729"
                           xFract="0.0246162"
                           y3="2.04907"
                           yFract="0.46319171"
                           z3="16.76316"
                           zFract="0.9954623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52721"
                           xFract="0.64307742"
                           y3="1.31244"
                           yFract="0.29667741"
                           z3="2.11012"
                           zFract="0.12530722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.37628"
                           xFract="0.36987979"
                           y3="3.92428"
                           yFract="0.88708279"
                           z3="12.60632"
                           zFract="0.74861281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38324"
                           xFract="0.93345713"
                           y3="0.66687"
                           yFract="0.15074682"
                           z3="14.66467"
                           zFract="0.87084572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51718"
                           xFract="0.35862188"
                           y3="4.06872"
                           yFract="0.9197334"
                           z3="8.48142"
                           zFract="0.50366004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05146"
                           xFract="0.5452303"
                           y3="1.27075"
                           yFract="0.28725329"
                           z3="10.50018"
                           zFract="0.62354194"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15165"
                           xFract="0.42730406"
                           y3="1.7859"
                           yFract="0.40370267"
                           z3="4.25191"
                           zFract="0.25249512"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9440"
                           xFract="0.6608046"
                           y3="2.47943"
                           yFract="0.56047519"
                           z3="6.26157"
                           zFract="0.37183663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.25497"
                           xFract="0.03394438"
                           y3="4.20604"
                           yFract="0.95077418"
                           z3="0.18352"
                           zFract="0.01089814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15978"
                           xFract="0.61813922"
                           y3="3.46025"
                           yFract="0.78218922"
                           z3="2.12505"
                           zFract="0.12619382"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76874"
                           xFract="0.34580187"
                           y3="1.72802"
                           yFract="0.39061882"
                           z3="12.66453"
                           zFract="0.75206955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71133"
                           xFract="0.01545461"
                           y3="3.10084"
                           yFract="0.70094401"
                           z3="14.79806"
                           zFract="0.87876694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.78897"
                           xFract="0.36612145"
                           y3="1.87276"
                           yFract="0.42333727"
                           z3="8.46935"
                           zFract="0.50294328"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71005"
                           xFract="0.52536556"
                           y3="3.41838"
                           yFract="0.77272441"
                           z3="10.45722"
                           zFract="0.62099081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s12;s1s4s12s17s20;s5s6s8s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.606">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41968"
                           xFract="0.92362528"
                           y3="3.98086"
                           yFract="0.8998733"
                           z3="4.44435"
                           zFract="0.26392296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.81601"
                           xFract="0.20009373"
                           y3="0.35698"
                           yFract="0.08069545"
                           z3="6.3984"
                           zFract="0.37996213"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5122"
                           xFract="0.5383184"
                           y3="2.14362"
                           yFract="0.48456529"
                           z3="16.7614"
                           zFract="0.99535779"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05777"
                           xFract="0.12979686"
                           y3="1.24845"
                           yFract="0.28221191"
                           z3="2.02224"
                           zFract="0.12008856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18949"
                           xFract="0.87955794"
                           y3="3.98967"
                           yFract="0.90186475"
                           z3="12.51553"
                           zFract="0.74322134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89429"
                           xFract="0.45438684"
                           y3="0.73923"
                           yFract="0.16710324"
                           z3="14.65068"
                           zFract="0.87001494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95073"
                           xFract="0.83744777"
                           y3="4.03064"
                           yFract="0.91112596"
                           z3="8.32248"
                           zFract="0.49422156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56105"
                           xFract="0.02307239"
                           y3="1.1759"
                           yFract="0.26581188"
                           z3="10.42896"
                           zFract="0.61931262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68872"
                           xFract="0.94810391"
                           y3="1.9994"
                           yFract="0.45196487"
                           z3="4.37925"
                           zFract="0.26005707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.59742"
                           xFract="0.17357724"
                           y3="2.5705"
                           yFract="0.58106098"
                           z3="6.38505"
                           zFract="0.37916936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21404"
                           xFract="0.52034356"
                           y3="4.23306"
                           yFract="0.95688259"
                           z3="16.82262"
                           zFract="0.99899327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29687"
                           xFract="0.13322611"
                           y3="3.42497"
                           yFract="0.77421364"
                           z3="2.19197"
                           zFract="0.13016779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4064"
                           xFract="0.86407409"
                           y3="1.74493"
                           yFract="0.3944419"
                           z3="12.46389"
                           zFract="0.74015476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79217"
                           xFract="0.49179661"
                           y3="2.97914"
                           yFract="0.6734343"
                           z3="14.71827"
                           zFract="0.8740287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27944"
                           xFract="0.85682346"
                           y3="1.90068"
                           yFract="0.42964914"
                           z3="8.39299"
                           zFract="0.49840872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20112"
                           xFract="0.99173091"
                           y3="3.22994"
                           yFract="0.73012813"
                           z3="10.39377"
                           zFract="0.6172229"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08799"
                           xFract="0.45320324"
                           y3="4.16216"
                           yFract="0.94085559"
                           z3="4.35925"
                           zFract="0.25886939"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44174"
                           xFract="0.71874082"
                           y3="0.39787"
                           yFract="0.08993921"
                           z3="6.29465"
                           zFract="0.37380105"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0542"
                           xFract="0.02374387"
                           y3="2.0360"
                           yFract="0.46023724"
                           z3="16.76273"
                           zFract="0.99543677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53884"
                           xFract="0.64578931"
                           y3="1.31629"
                           yFract="0.29754771"
                           z3="2.11114"
                           zFract="0.12536779"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.38807"
                           xFract="0.368572"
                           y3="3.93313"
                           yFract="0.88908333"
                           z3="12.6057"
                           zFract="0.74857599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37136"
                           xFract="0.93064657"
                           y3="0.66258"
                           yFract="0.14977707"
                           z3="14.65438"
                           zFract="0.87023466"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51434"
                           xFract="0.35896649"
                           y3="4.06685"
                           yFract="0.91931068"
                           z3="8.48864"
                           zFract="0.50408879"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06302"
                           xFract="0.5473125"
                           y3="1.26915"
                           yFract="0.28689161"
                           z3="10.49172"
                           zFract="0.62303955"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16566"
                           xFract="0.43027617"
                           y3="1.78793"
                           yFract="0.40416155"
                           z3="4.25369"
                           zFract="0.25260082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9439"
                           xFract="0.65866015"
                           y3="2.46063"
                           yFract="0.55622545"
                           z3="6.24791"
                           zFract="0.37102544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.26496"
                           xFract="0.0321458"
                           y3="4.20743"
                           yFract="0.95108838"
                           z3="0.18313"
                           zFract="0.01087498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14719"
                           xFract="0.61628601"
                           y3="3.46566"
                           yFract="0.78341215"
                           z3="2.12735"
                           zFract="0.1263304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76284"
                           xFract="0.34522103"
                           y3="1.7331"
                           yFract="0.39176715"
                           z3="12.67979"
                           zFract="0.75297575"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71367"
                           xFract="0.01464388"
                           y3="3.09772"
                           yFract="0.70023874"
                           z3="14.80146"
                           zFract="0.87896885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.78402"
                           xFract="0.36485629"
                           y3="1.87014"
                           yFract="0.42274502"
                           z3="8.45386"
                           zFract="0.50202342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71061"
                           xFract="0.52496092"
                           y3="3.41383"
                           yFract="0.77169589"
                           z3="10.46549"
                           zFract="0.62148191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s17s20;s1s2s7s9s10s15s18s25;s12;s4s12s17s20;s5s6s8s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.607">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42626"
                           xFract="0.9254695"
                           y3="3.98578"
                           yFract="0.90098547"
                           z3="4.44591"
                           zFract="0.2640156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.8296"
                           xFract="0.20298475"
                           y3="0.35902"
                           yFract="0.0811566"
                           z3="6.40161"
                           zFract="0.38015275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51507"
                           xFract="0.53961717"
                           y3="2.15014"
                           yFract="0.48603914"
                           z3="16.7606"
                           zFract="0.99531028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0608"
                           xFract="0.1320395"
                           y3="1.27354"
                           yFract="0.2878835"
                           z3="2.01423"
                           zFract="0.11961289"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18346"
                           xFract="0.87770837"
                           y3="3.98375"
                           yFract="0.90052654"
                           z3="12.50655"
                           zFract="0.74268808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89639"
                           xFract="0.45531334"
                           y3="0.74379"
                           yFract="0.16813403"
                           z3="14.6481"
                           zFract="0.86986173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95045"
                           xFract="0.83751955"
                           y3="4.03176"
                           yFract="0.91137914"
                           z3="8.32917"
                           zFract="0.49461884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5558"
                           xFract="0.02419396"
                           y3="1.17673"
                           yFract="0.26599951"
                           z3="10.42597"
                           zFract="0.61913506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68538"
                           xFract="0.947519"
                           y3="2.00001"
                           yFract="0.45210276"
                           z3="4.38195"
                           zFract="0.26021741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61074"
                           xFract="0.16863116"
                           y3="2.54981"
                           yFract="0.57638401"
                           z3="6.39886"
                           zFract="0.37998945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21907"
                           xFract="0.52097901"
                           y3="4.22997"
                           yFract="0.95618409"
                           z3="16.82844"
                           zFract="0.99933888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.30918"
                           xFract="0.13178261"
                           y3="3.43352"
                           yFract="0.77614636"
                           z3="2.21684"
                           zFract="0.13164467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40142"
                           xFract="0.86394348"
                           y3="1.7524"
                           yFract="0.39613049"
                           z3="12.45217"
                           zFract="0.73945878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79744"
                           xFract="0.49301253"
                           y3="2.98077"
                           yFract="0.67380276"
                           z3="14.70692"
                           zFract="0.87335469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28223"
                           xFract="0.85586302"
                           y3="1.88735"
                           yFract="0.42663589"
                           z3="8.39083"
                           zFract="0.49828045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22001"
                           xFract="0.99635571"
                           y3="3.23814"
                           yFract="0.73198174"
                           z3="10.39277"
                           zFract="0.61716351"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08923"
                           xFract="0.4534578"
                           y3="4.16656"
                           yFract="0.94185021"
                           z3="4.35113"
                           zFract="0.25838719"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44275"
                           xFract="0.71803999"
                           y3="0.38992"
                           yFract="0.08814211"
                           z3="6.30585"
                           zFract="0.37446615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05078"
                           xFract="0.02283895"
                           y3="2.02207"
                           yFract="0.45708837"
                           z3="16.76306"
                           zFract="0.99545636"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55034"
                           xFract="0.64843054"
                           y3="1.31974"
                           yFract="0.29832758"
                           z3="2.11224"
                           zFract="0.12543311"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.40033"
                           xFract="0.36719819"
                           y3="3.94221"
                           yFract="0.89113586"
                           z3="12.60471"
                           zFract="0.7485172"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36006"
                           xFract="0.92809196"
                           y3="0.65955"
                           yFract="0.14909213"
                           z3="14.64439"
                           zFract="0.86964141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.51183"
                           xFract="0.3592838"
                           y3="4.06531"
                           yFract="0.91896257"
                           z3="8.4954"
                           zFract="0.50449023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07327"
                           xFract="0.5489122"
                           y3="1.26555"
                           yFract="0.28607783"
                           z3="10.48343"
                           zFract="0.62254726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17854"
                           xFract="0.4330248"
                           y3="1.78994"
                           yFract="0.40461591"
                           z3="4.2537"
                           zFract="0.25260142"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94467"
                           xFract="0.65676966"
                           y3="2.44257"
                           yFract="0.55214299"
                           z3="6.23606"
                           zFract="0.37032174"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.27567"
                           xFract="0.03027747"
                           y3="4.20945"
                           yFract="0.951545"
                           z3="0.18136"
                           zFract="0.01076987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.13522"
                           xFract="0.61456321"
                           y3="3.47115"
                           yFract="0.78465316"
                           z3="2.13023"
                           zFract="0.12650143"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75743"
                           xFract="0.3447395"
                           y3="1.73821"
                           yFract="0.39292226"
                           z3="12.6944"
                           zFract="0.75384335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71717"
                           xFract="0.01349869"
                           y3="3.09365"
                           yFract="0.69931871"
                           z3="14.80373"
                           zFract="0.87910365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77844"
                           xFract="0.36342145"
                           y3="1.86711"
                           yFract="0.42206009"
                           z3="8.43773"
                           zFract="0.50106556"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71115"
                           xFract="0.52451733"
                           y3="3.40897"
                           yFract="0.77059728"
                           z3="10.47442"
                           zFract="0.62201221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s5s7s13s15;s1s10s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10;s8s13s15s16;s1s2s4s9s20;s1s2s7s9s10s15s18s25;s12;s4s12s17s20;s5s6s8s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.608">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4323"
                           xFract="0.92733911"
                           y3="3.99186"
                           yFract="0.90235986"
                           z3="4.44548"
                           zFract="0.26399007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.84355"
                           xFract="0.2059225"
                           y3="0.36085"
                           yFract="0.08157027"
                           z3="6.40542"
                           zFract="0.38037901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51827"
                           xFract="0.54085056"
                           y3="2.15551"
                           yFract="0.48725303"
                           z3="16.76067"
                           zFract="0.99531444"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06353"
                           xFract="0.13435329"
                           y3="1.29874"
                           yFract="0.29357996"
                           z3="2.00732"
                           zFract="0.11920255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17699"
                           xFract="0.87570032"
                           y3="3.97719"
                           yFract="0.89904365"
                           z3="12.49762"
                           zFract="0.74215778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89884"
                           xFract="0.45644399"
                           y3="0.74955"
                           yFract="0.16943608"
                           z3="14.64611"
                           zFract="0.86974355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95092"
                           xFract="0.83777657"
                           y3="4.03322"
                           yFract="0.91170917"
                           z3="8.33639"
                           zFract="0.49504759"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54946"
                           xFract="0.02544867"
                           y3="1.17685"
                           yFract="0.26602663"
                           z3="10.4229"
                           zFract="0.61895275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6823"
                           xFract="0.9468211"
                           y3="1.99917"
                           yFract="0.45191287"
                           z3="4.38245"
                           zFract="0.2602471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62265"
                           xFract="0.16405718"
                           y3="2.52997"
                           yFract="0.57189918"
                           z3="6.41383"
                           zFract="0.38087842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22405"
                           xFract="0.52167474"
                           y3="4.2275"
                           yFract="0.95562575"
                           z3="16.83424"
                           zFract="0.99968331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32178"
                           xFract="0.13034224"
                           y3="3.4426"
                           yFract="0.77819889"
                           z3="2.24248"
                           zFract="0.13316727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39592"
                           xFract="0.86373594"
                           y3="1.76009"
                           yFract="0.39786881"
                           z3="12.44178"
                           zFract="0.73884178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80196"
                           xFract="0.49407031"
                           y3="2.9823"
                           yFract="0.67414862"
                           z3="14.6951"
                           zFract="0.87265277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28511"
                           xFract="0.85484447"
                           y3="1.87335"
                           yFract="0.42347119"
                           z3="8.3882"
                           zFract="0.49812427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86818"
                           xFract="0.00144836"
                           y3="3.24859"
                           yFract="0.73434284"
                           z3="10.39227"
                           zFract="0.61713382"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09087"
                           xFract="0.45353459"
                           y3="4.17008"
                           yFract="0.9426459"
                           z3="4.34157"
                           zFract="0.25781948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44343"
                           xFract="0.71722822"
                           y3="0.38156"
                           yFract="0.08625234"
                           z3="6.31827"
                           zFract="0.3752037"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04712"
                           xFract="0.0219098"
                           y3="2.00751"
                           yFract="0.45379709"
                           z3="16.76408"
                           zFract="0.99551693"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56155"
                           xFract="0.65097092"
                           y3="1.3228"
                           yFract="0.2990193"
                           z3="2.11338"
                           zFract="0.12550081"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.41297"
                           xFract="0.36576807"
                           y3="3.95145"
                           yFract="0.89322455"
                           z3="12.60333"
                           zFract="0.74843525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34951"
                           xFract="0.92583676"
                           y3="0.65787"
                           yFract="0.14871237"
                           z3="14.63473"
                           zFract="0.86906777"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50968"
                           xFract="0.35956229"
                           y3="4.06405"
                           yFract="0.91867774"
                           z3="8.50161"
                           zFract="0.504859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08209"
                           xFract="0.55002286"
                           y3="1.2601"
                           yFract="0.28484586"
                           z3="10.47534"
                           zFract="0.62206685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19002"
                           xFract="0.43549597"
                           y3="1.79192"
                           yFract="0.40506349"
                           z3="4.2517"
                           zFract="0.25248265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.94639"
                           xFract="0.65518608"
                           y3="2.42558"
                           yFract="0.5483024"
                           z3="6.22633"
                           zFract="0.36974394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.28687"
                           xFract="0.02837764"
                           y3="4.21204"
                           yFract="0.95213047"
                           z3="0.17834"
                           zFract="0.01059053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12402"
                           xFract="0.61299906"
                           y3="3.47671"
                           yFract="0.78590999"
                           z3="2.1337"
                           zFract="0.12670749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7525"
                           xFract="0.34434403"
                           y3="1.74325"
                           yFract="0.39406155"
                           z3="12.70811"
                           zFract="0.7546575"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72176"
                           xFract="0.01204179"
                           y3="3.08871"
                           yFract="0.69820202"
                           z3="14.80487"
                           zFract="0.87917135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77236"
                           xFract="0.36184805"
                           y3="1.86372"
                           yFract="0.42129378"
                           z3="8.42118"
                           zFract="0.50008275"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71176"
                           xFract="0.52405128"
                           y3="3.40379"
                           yFract="0.76942635"
                           z3="10.48393"
                           zFract="0.62257695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5;s3s6s11;s7;s8;s1s12;s2s9s15;s3s11;s4s9;s5s14;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s7s9s10s15s18s25;s12;s4s12s17s20;s5s6s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.609">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4377"
                           xFract="0.92921454"
                           y3="3.9991"
                           yFract="0.90399646"
                           z3="4.44318"
                           zFract="0.26385349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.85767"
                           xFract="0.20884607"
                           y3="0.36226"
                           yFract="0.081889"
                           z3="6.40978"
                           zFract="0.38063792"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52176"
                           xFract="0.54199945"
                           y3="2.15963"
                           yFract="0.48818435"
                           z3="16.76156"
                           zFract="0.99536729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06585"
                           xFract="0.1367304"
                           y3="1.32379"
                           yFract="0.2992425"
                           z3="2.00159"
                           zFract="0.11886228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17009"
                           xFract="0.87354933"
                           y3="3.97011"
                           yFract="0.89744321"
                           z3="12.48882"
                           zFract="0.7416352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90157"
                           xFract="0.45775152"
                           y3="0.75639"
                           yFract="0.17098226"
                           z3="14.64481"
                           zFract="0.86966636"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95221"
                           xFract="0.83821447"
                           y3="4.03486"
                           yFract="0.91207989"
                           z3="8.34413"
                           zFract="0.49550722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54201"
                           xFract="0.02683818"
                           y3="1.17624"
                           yFract="0.26588875"
                           z3="10.41979"
                           zFract="0.61876807"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67963"
                           xFract="0.94603958"
                           y3="1.99688"
                           yFract="0.45139522"
                           z3="4.38083"
                           zFract="0.2601509"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63301"
                           xFract="0.15991097"
                           y3="2.51123"
                           yFract="0.567663"
                           z3="6.4297"
                           zFract="0.38182085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22879"
                           xFract="0.52239357"
                           y3="4.22565"
                           yFract="0.95520756"
                           z3="0.00034"
                           zFract="0.00002019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33465"
                           xFract="0.12891457"
                           y3="3.45226"
                           yFract="0.78038253"
                           z3="2.26857"
                           zFract="0.1347166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38996"
                           xFract="0.86345304"
                           y3="1.76791"
                           yFract="0.39963652"
                           z3="12.43281"
                           zFract="0.7383091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80563"
                           xFract="0.49495265"
                           y3="2.98375"
                           yFract="0.67447639"
                           z3="14.68306"
                           zFract="0.87193779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28795"
                           xFract="0.85376384"
                           y3="1.85887"
                           yFract="0.42019799"
                           z3="8.38527"
                           zFract="0.49795028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84736"
                           xFract="0.00693361"
                           y3="3.26106"
                           yFract="0.73716169"
                           z3="10.39224"
                           zFract="0.61713204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09281"
                           xFract="0.45344754"
                           y3="4.17267"
                           yFract="0.94323137"
                           z3="4.33082"
                           zFract="0.25718111"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44374"
                           xFract="0.71628073"
                           y3="0.37264"
                           yFract="0.08423597"
                           z3="6.33165"
                           zFract="0.37599825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04331"
                           xFract="0.02096481"
                           y3="1.99255"
                           yFract="0.45041538"
                           z3="16.76565"
                           zFract="0.99561017"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57229"
                           xFract="0.6533786"
                           y3="1.3255"
                           yFract="0.29962963"
                           z3="2.11451"
                           zFract="0.12556791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.42589"
                           xFract="0.36429445"
                           y3="3.96079"
                           yFract="0.89533586"
                           z3="12.60158"
                           zFract="0.74833133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33984"
                           xFract="0.92391093"
                           y3="0.65758"
                           yFract="0.14864681"
                           z3="14.62545"
                           zFract="0.86851668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50789"
                           xFract="0.35979742"
                           y3="4.06303"
                           yFract="0.91844717"
                           z3="8.50718"
                           zFract="0.50518977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08944"
                           xFract="0.55065699"
                           y3="1.25298"
                           yFract="0.28323639"
                           z3="10.46749"
                           zFract="0.62160068"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19989"
                           xFract="0.43764518"
                           y3="1.79384"
                           yFract="0.40549751"
                           z3="4.2475"
                           zFract="0.25223324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9491"
                           xFract="0.6539568"
                           y3="2.41001"
                           yFract="0.54478281"
                           z3="6.21895"
                           zFract="0.36930568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.29835"
                           xFract="0.02647951"
                           y3="4.21513"
                           yFract="0.95282896"
                           z3="0.17422"
                           zFract="0.01034587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11374"
                           xFract="0.61162293"
                           y3="3.48234"
                           yFract="0.78718265"
                           z3="2.13777"
                           zFract="0.12694918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74802"
                           xFract="0.34401404"
                           y3="1.74809"
                           yFract="0.39515563"
                           z3="12.72066"
                           zFract="0.75540277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72735"
                           xFract="0.01030096"
                           y3="3.08299"
                           yFract="0.69690902"
                           z3="14.8049"
                           zFract="0.87917313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.76589"
                           xFract="0.36016439"
                           y3="1.86003"
                           yFract="0.42045966"
                           z3="8.40445"
                           zFract="0.49908926"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71253"
                           xFract="0.52357812"
                           y3="3.39827"
                           yFract="0.76817855"
                           z3="10.49389"
                           zFract="0.62316842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s7s9s10s15s18s25;s11s12;s4s11s12s17s20;s5s6s13s14s21s24;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.610">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.44238"
                           xFract="0.93107335"
                           y3="4.00744"
                           yFract="0.90588171"
                           z3="4.43914"
                           zFract="0.26361357"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.87174"
                           xFract="0.21168638"
                           y3="0.36302"
                           yFract="0.08206081"
                           z3="6.41459"
                           zFract="0.38092356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52553"
                           xFract="0.54305734"
                           y3="2.16246"
                           yFract="0.48882408"
                           z3="16.76322"
                           zFract="0.99546586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06766"
                           xFract="0.139161"
                           y3="1.34843"
                           yFract="0.30481237"
                           z3="1.99712"
                           zFract="0.11859683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.16278"
                           xFract="0.87127738"
                           y3="3.96267"
                           yFract="0.8957614"
                           z3="12.48023"
                           zFract="0.74112509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90449"
                           xFract="0.45920023"
                           y3="0.76415"
                           yFract="0.17273641"
                           z3="14.6443"
                           zFract="0.86963607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95438"
                           xFract="0.83883029"
                           y3="4.03655"
                           yFract="0.91246192"
                           z3="8.35234"
                           zFract="0.49599476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5335"
                           xFract="0.02835268"
                           y3="1.1749"
                           yFract="0.26558584"
                           z3="10.4167"
                           zFract="0.61858457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67749"
                           xFract="0.94520246"
                           y3="1.99318"
                           yFract="0.45055883"
                           z3="4.37724"
                           zFract="0.25993771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64171"
                           xFract="0.15623779"
                           y3="2.4938"
                           yFract="0.56372295"
                           z3="6.44615"
                           zFract="0.38279771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23312"
                           xFract="0.52310221"
                           y3="4.22442"
                           yFract="0.95492952"
                           z3="0.00579"
                           zFract="0.00034383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.34782"
                           xFract="0.12750051"
                           y3="3.46256"
                           yFract="0.78271084"
                           z3="2.29479"
                           zFract="0.13627365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38363"
                           xFract="0.86310222"
                           y3="1.77577"
                           yFract="0.40141327"
                           z3="12.42531"
                           zFract="0.73786373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80838"
                           xFract="0.49565037"
                           y3="2.98516"
                           yFract="0.67479512"
                           z3="14.67108"
                           zFract="0.87122637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29062"
                           xFract="0.85261828"
                           y3="1.84411"
                           yFract="0.4168615"
                           z3="8.38221"
                           zFract="0.49776856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.82598"
                           xFract="0.01272741"
                           y3="3.27529"
                           yFract="0.74037838"
                           z3="10.39266"
                           zFract="0.61715698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0949"
                           xFract="0.45322376"
                           y3="4.17431"
                           yFract="0.94360209"
                           z3="4.31916"
                           zFract="0.25648869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44369"
                           xFract="0.71518364"
                           y3="0.36302"
                           yFract="0.08206137"
                           z3="6.34568"
                           zFract="0.37683141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03944"
                           xFract="0.02001574"
                           y3="1.97745"
                           yFract="0.44700203"
                           z3="16.76766"
                           zFract="0.99572953"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58241"
                           xFract="0.65562309"
                           y3="1.32783"
                           yFract="0.30015633"
                           z3="2.1156"
                           zFract="0.12563264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4390"
                           xFract="0.36278928"
                           y3="3.97018"
                           yFract="0.89745846"
                           z3="12.59946"
                           zFract="0.74820544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33118"
                           xFract="0.92234446"
                           y3="0.65872"
                           yFract="0.14890451"
                           z3="14.61657"
                           zFract="0.86798935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50646"
                           xFract="0.35998355"
                           y3="4.0622"
                           yFract="0.91825955"
                           z3="8.51203"
                           zFract="0.50547778"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0953"
                           xFract="0.55084007"
                           y3="1.24445"
                           yFract="0.28130819"
                           z3="10.45991"
                           zFract="0.62115055"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20797"
                           xFract="0.43944057"
                           y3="1.79573"
                           yFract="0.40592475"
                           z3="4.24099"
                           zFract="0.25184665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95285"
                           xFract="0.65312439"
                           y3="2.39615"
                           yFract="0.54164976"
                           z3="6.21404"
                           zFract="0.36901411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.30988"
                           xFract="0.02462019"
                           y3="4.21865"
                           yFract="0.95362465"
                           z3="0.16914"
                           zFract="0.0100442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10453"
                           xFract="0.61046305"
                           y3="3.48803"
                           yFract="0.78846887"
                           z3="2.14243"
                           zFract="0.12722591"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74393"
                           xFract="0.34372763"
                           y3="1.75264"
                           yFract="0.39618416"
                           z3="12.73179"
                           zFract="0.75606371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73382"
                           xFract="0.00831552"
                           y3="3.07663"
                           yFract="0.69547134"
                           z3="14.80386"
                           zFract="0.87911137"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.75919"
                           xFract="0.35841084"
                           y3="1.85612"
                           yFract="0.4195758"
                           z3="8.38779"
                           zFract="0.49809992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71356"
                           xFract="0.5231163"
                           y3="3.3924"
                           yFract="0.76685164"
                           z3="10.50419"
                           zFract="0.62378007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s9s10s15s18s25;s11s12;s4s11s12s17s20;s5s6s13s14s21;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.611">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.44627"
                           xFract="0.93289731"
                           y3="4.01684"
                           yFract="0.90800658"
                           z3="4.43358"
                           zFract="0.2632834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.88558"
                           xFract="0.21438446"
                           y3="0.36292"
                           yFract="0.0820382"
                           z3="6.41971"
                           zFract="0.3812276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52952"
                           xFract="0.54400685"
                           y3="2.16395"
                           yFract="0.48916089"
                           z3="16.76558"
                           zFract="0.99560601"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06886"
                           xFract="0.14163642"
                           y3="1.37241"
                           yFract="0.31023305"
                           z3="1.99394"
                           zFract="0.11840799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.15507"
                           xFract="0.86890113"
                           y3="3.9550"
                           yFract="0.8940276"
                           z3="12.47196"
                           zFract="0.74063399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90753"
                           xFract="0.4607572"
                           y3="0.77266"
                           yFract="0.17466009"
                           z3="14.64463"
                           zFract="0.86965567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.95744"
                           xFract="0.83960678"
                           y3="4.03812"
                           yFract="0.91281682"
                           z3="8.3610"
                           zFract="0.49650903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.52401"
                           xFract="0.02998105"
                           y3="1.17287"
                           yFract="0.26512696"
                           z3="10.41368"
                           zFract="0.61840523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67597"
                           xFract="0.94433525"
                           y3="1.98814"
                           yFract="0.44941954"
                           z3="4.37186"
                           zFract="0.25961822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64869"
                           xFract="0.15307312"
                           y3="2.47789"
                           yFract="0.5601265"
                           z3="6.4628"
                           zFract="0.38378646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23692"
                           xFract="0.52377152"
                           y3="4.22376"
                           yFract="0.95478033"
                           z3="0.01091"
                           zFract="0.00064788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.36127"
                           xFract="0.12610397"
                           y3="3.4735"
                           yFract="0.78518382"
                           z3="2.32077"
                           zFract="0.13781644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37698"
                           xFract="0.86268311"
                           y3="1.78358"
                           yFract="0.40317872"
                           z3="12.41929"
                           zFract="0.73750623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81015"
                           xFract="0.4961585"
                           y3="2.98659"
                           yFract="0.67511837"
                           z3="14.65944"
                           zFract="0.87053514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29297"
                           xFract="0.85140103"
                           y3="1.82927"
                           yFract="0.41350692"
                           z3="8.37925"
                           zFract="0.49759279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80436"
                           xFract="0.01873094"
                           y3="3.29096"
                           yFract="0.74392059"
                           z3="10.39352"
                           zFract="0.61720805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09701"
                           xFract="0.45288981"
                           y3="4.17501"
                           yFract="0.94376033"
                           z3="4.30689"
                           zFract="0.25576005"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44325"
                           xFract="0.71391978"
                           y3="0.3526"
                           yFract="0.07970593"
                           z3="6.36005"
                           zFract="0.37768476"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03563"
                           xFract="0.01906849"
                           y3="1.96247"
                           yFract="0.4436158"
                           z3="16.76993"
                           zFract="0.99586433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59178"
                           xFract="0.65768459"
                           y3="1.32984"
                           yFract="0.30061069"
                           z3="2.1166"
                           zFract="0.12569202"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4522"
                           xFract="0.36126536"
                           y3="3.97956"
                           yFract="0.89957881"
                           z3="12.5970"
                           zFract="0.74805935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32368"
                           xFract="0.92116557"
                           y3="0.66128"
                           yFract="0.14948319"
                           z3="14.60812"
                           zFract="0.86748756"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50537"
                           xFract="0.36011782"
                           y3="4.0615"
                           yFract="0.91810132"
                           z3="8.51609"
                           zFract="0.50571888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09971"
                           xFract="0.55060818"
                           y3="1.23476"
                           yFract="0.27911777"
                           z3="10.45263"
                           zFract="0.62071824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21417"
                           xFract="0.44086454"
                           y3="1.79759"
                           yFract="0.4063452"
                           z3="4.23216"
                           zFract="0.25132229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.95766"
                           xFract="0.65272215"
                           y3="2.38426"
                           yFract="0.53896203"
                           z3="6.21164"
                           zFract="0.36887159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.32123"
                           xFract="0.02283905"
                           y3="4.22255"
                           yFract="0.95450624"
                           z3="0.16324"
                           zFract="0.00969383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09649"
                           xFract="0.60954013"
                           y3="3.49379"
                           yFract="0.78977092"
                           z3="2.14764"
                           zFract="0.1275353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74018"
                           xFract="0.34345917"
                           y3="1.75676"
                           yFract="0.39711548"
                           z3="12.74126"
                           zFract="0.75662608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74107"
                           xFract="0.00611522"
                           y3="3.06972"
                           yFract="0.69390933"
                           z3="14.80181"
                           zFract="0.87898963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.75241"
                           xFract="0.35662467"
                           y3="1.85206"
                           yFract="0.41865803"
                           z3="8.37149"
                           zFract="0.49713197"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71492"
                           xFract="0.52267952"
                           y3="3.38618"
                           yFract="0.76544561"
                           z3="10.51467"
                           zFract="0.62440242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s9s10s15s18s25;s11s12;s4s11s12s17s20;s5s6s13s14s21;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.612">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4493"
                           xFract="0.93466029"
                           y3="4.02719"
                           yFract="0.9103462"
                           z3="4.42671"
                           zFract="0.26287543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.89899"
                           xFract="0.21688082"
                           y3="0.36178"
                           yFract="0.08178051"
                           z3="6.42499"
                           zFract="0.38154115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53369"
                           xFract="0.5448424"
                           y3="2.16412"
                           yFract="0.48919932"
                           z3="16.76857"
                           zFract="0.99578357"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06939"
                           xFract="0.14414016"
                           y3="1.39548"
                           yFract="0.31544802"
                           z3="1.99211"
                           zFract="0.11829932"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14699"
                           xFract="0.86644454"
                           y3="3.94726"
                           yFract="0.89227797"
                           z3="12.46409"
                           zFract="0.74016663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9106"
                           xFract="0.46238559"
                           y3="0.78175"
                           yFract="0.17671488"
                           z3="14.64585"
                           zFract="0.86972811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.96142"
                           xFract="0.84053625"
                           y3="4.03945"
                           yFract="0.91311746"
                           z3="8.37007"
                           zFract="0.49704764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51363"
                           xFract="0.03171018"
                           y3="1.17019"
                           yFract="0.26452115"
                           z3="10.4108"
                           zFract="0.61823421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67517"
                           xFract="0.94346771"
                           y3="1.98185"
                           yFract="0.44799769"
                           z3="4.36494"
                           zFract="0.25920729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6539"
                           xFract="0.15044258"
                           y3="2.46364"
                           yFract="0.55690529"
                           z3="6.47925"
                           zFract="0.38476332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24003"
                           xFract="0.52436679"
                           y3="4.22364"
                           yFract="0.9547532"
                           z3="0.0156"
                           zFract="0.00092639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.37499"
                           xFract="0.12472691"
                           y3="3.48508"
                           yFract="0.78780148"
                           z3="2.34616"
                           zFract="0.1393242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37011"
                           xFract="0.86220398"
                           y3="1.79124"
                           yFract="0.40491026"
                           z3="12.41474"
                           zFract="0.73723604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8109"
                           xFract="0.49647825"
                           y3="2.98812"
                           yFract="0.67546423"
                           z3="14.64841"
                           zFract="0.86988014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29489"
                           xFract="0.85011317"
                           y3="1.81455"
                           yFract="0.41017947"
                           z3="8.37661"
                           zFract="0.49743601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78277"
                           xFract="0.02485068"
                           y3="3.30771"
                           yFract="0.74770693"
                           z3="10.39481"
                           zFract="0.61728466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0990"
                           xFract="0.4524765"
                           y3="4.1748"
                           yFract="0.94371285"
                           z3="4.29434"
                           zFract="0.25501478"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44244"
                           xFract="0.71248403"
                           y3="0.3413"
                           yFract="0.07715157"
                           z3="6.37446"
                           zFract="0.37854048"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03196"
                           xFract="0.01813339"
                           y3="1.94784"
                           yFract="0.44030869"
                           z3="16.77232"
                           zFract="0.99600626"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60026"
                           xFract="0.65953681"
                           y3="1.33154"
                           yFract="0.30099498"
                           z3="2.11746"
                           zFract="0.12574309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46538"
                           xFract="0.35973744"
                           y3="3.98887"
                           yFract="0.90168333"
                           z3="12.59426"
                           zFract="0.74789664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31742"
                           xFract="0.92038766"
                           y3="0.66524"
                           yFract="0.15037835"
                           z3="14.60011"
                           zFract="0.86701189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50457"
                           xFract="0.36020436"
                           y3="4.06088"
                           yFract="0.91796117"
                           z3="8.51929"
                           zFract="0.50590891"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10273"
                           xFract="0.55000471"
                           y3="1.22419"
                           yFract="0.27672842"
                           z3="10.4457"
                           zFract="0.62030671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21841"
                           xFract="0.44190933"
                           y3="1.79949"
                           yFract="0.4067747"
                           z3="4.2211"
                           zFract="0.2506655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.96352"
                           xFract="0.65277073"
                           y3="2.37454"
                           yFract="0.53676482"
                           z3="6.21166"
                           zFract="0.36887278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3322"
                           xFract="0.02116283"
                           y3="4.22672"
                           yFract="0.95544887"
                           z3="0.15668"
                           zFract="0.00930427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08974"
                           xFract="0.60887765"
                           y3="3.49962"
                           yFract="0.79108879"
                           z3="2.15338"
                           zFract="0.12787616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7367"
                           xFract="0.34318367"
                           y3="1.76035"
                           yFract="0.397927"
                           z3="12.74886"
                           zFract="0.7570774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74896"
                           xFract="0.00374556"
                           y3="3.06242"
                           yFract="0.69225917"
                           z3="14.79882"
                           zFract="0.87881207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7457"
                           xFract="0.35484542"
                           y3="1.84794"
                           yFract="0.41772671"
                           z3="8.3558"
                           zFract="0.49620023"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7167"
                           xFract="0.52228654"
                           y3="3.37962"
                           yFract="0.76396272"
                           z3="10.5252"
                           zFract="0.62502773"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a5 a29" order="S"/>
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                     <bond atomRefs2="a5 a13" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s9s10s15s18s25;s11s12;s4s11s12s17s20s25;s5s6s13s14s21;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.613">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45143"
                           xFract="0.93634428"
                           y3="4.0384"
                           yFract="0.91288022"
                           z3="4.41878"
                           zFract="0.26240452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91179"
                           xFract="0.219121"
                           y3="0.35943"
                           yFract="0.0812493"
                           z3="6.43029"
                           zFract="0.38185588"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53797"
                           xFract="0.54555143"
                           y3="2.16298"
                           yFract="0.48894162"
                           z3="16.77212"
                           zFract="0.99599438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0692"
                           xFract="0.14666164"
                           y3="1.41746"
                           yFract="0.32041659"
                           z3="1.99164"
                           zFract="0.11827141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13857"
                           xFract="0.8639293"
                           y3="3.93959"
                           yFract="0.89054417"
                           z3="12.45671"
                           zFract="0.73972838"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91363"
                           xFract="0.46404911"
                           y3="0.79122"
                           yFract="0.17885558"
                           z3="14.64797"
                           zFract="0.86985401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.96632"
                           xFract="0.84160061"
                           y3="4.04038"
                           yFract="0.91332769"
                           z3="8.37951"
                           zFract="0.49760823"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50251"
                           xFract="0.03351862"
                           y3="1.16693"
                           yFract="0.26378423"
                           z3="10.40812"
                           zFract="0.61807506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67515"
                           xFract="0.94262514"
                           y3="1.97443"
                           yFract="0.4463204"
                           z3="4.35674"
                           zFract="0.25872034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65734"
                           xFract="0.14836198"
                           y3="2.45119"
                           yFract="0.55409097"
                           z3="6.4951"
                           zFract="0.38570456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24235"
                           xFract="0.52485939"
                           y3="4.22398"
                           yFract="0.95483006"
                           z3="0.01981"
                           zFract="0.0011764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38893"
                           xFract="0.12337572"
                           y3="3.49727"
                           yFract="0.79055702"
                           z3="2.37061"
                           zFract="0.14077614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3631"
                           xFract="0.86167032"
                           y3="1.79866"
                           yFract="0.40658755"
                           z3="12.41162"
                           zFract="0.73705076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81058"
                           xFract="0.49660888"
                           y3="2.98983"
                           yFract="0.67585078"
                           z3="14.63825"
                           zFract="0.8692768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29625"
                           xFract="0.84874733"
                           y3="1.80011"
                           yFract="0.40691531"
                           z3="8.37449"
                           zFract="0.49731012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76151"
                           xFract="0.03098944"
                           y3="3.3252"
                           yFract="0.75166054"
                           z3="10.39654"
                           zFract="0.61738739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10077"
                           xFract="0.45200793"
                           y3="4.17372"
                           yFract="0.94346872"
                           z3="4.28181"
                           zFract="0.2542707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44126"
                           xFract="0.71087073"
                           y3="0.32907"
                           yFract="0.07438698"
                           z3="6.3886"
                           zFract="0.37938017"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02851"
                           xFract="0.01722416"
                           y3="1.93382"
                           yFract="0.43713948"
                           z3="16.77465"
                           zFract="0.99614462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60777"
                           xFract="0.66116863"
                           y3="1.33297"
                           yFract="0.30131823"
                           z3="2.11814"
                           zFract="0.12578348"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47847"
                           xFract="0.35821471"
                           y3="3.99807"
                           yFract="0.90376298"
                           z3="12.59129"
                           zFract="0.74772027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31248"
                           xFract="0.92001735"
                           y3="0.67052"
                           yFract="0.15157189"
                           z3="14.59256"
                           zFract="0.86656355"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50401"
                           xFract="0.36024278"
                           y3="4.06025"
                           yFract="0.91781876"
                           z3="8.52156"
                           zFract="0.50604371"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10447"
                           xFract="0.54908172"
                           y3="1.21301"
                           yFract="0.27420118"
                           z3="10.43917"
                           zFract="0.61991893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22072"
                           xFract="0.44258534"
                           y3="1.80147"
                           yFract="0.40722228"
                           z3="4.2080"
                           zFract="0.24988757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.97039"
                           xFract="0.65327698"
                           y3="2.36712"
                           yFract="0.53508753"
                           z3="6.21392"
                           zFract="0.36900698"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34261"
                           xFract="0.0196211"
                           y3="4.23111"
                           yFract="0.95644123"
                           z3="0.14958"
                           zFract="0.00888265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08434"
                           xFract="0.60848737"
                           y3="3.50552"
                           yFract="0.79242248"
                           z3="2.15958"
                           zFract="0.12824435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73342"
                           xFract="0.34287499"
                           y3="1.7633"
                           yFract="0.39859385"
                           z3="12.7544"
                           zFract="0.75740638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.75737"
                           xFract="0.00124357"
                           y3="3.05485"
                           yFract="0.69054797"
                           z3="14.79495"
                           zFract="0.87858226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73922"
                           xFract="0.35311233"
                           y3="1.84383"
                           yFract="0.41679764"
                           z3="8.34101"
                           zFract="0.49532194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71896"
                           xFract="0.5219491"
                           y3="3.37272"
                           yFract="0.76240298"
                           z3="10.53563"
                           zFract="0.6256471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s9s10s15s18s25;s11s12;s4s11s12s17s20s25;s5s6s13s14s21;s14s19;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.614">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45261"
                           xFract="0.9379248"
                           y3="4.05034"
                           yFract="0.91557925"
                           z3="4.41007"
                           zFract="0.26188728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92382"
                           xFract="0.22106237"
                           y3="0.35577"
                           yFract="0.08042196"
                           z3="6.43545"
                           zFract="0.38216231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.54232"
                           xFract="0.54613287"
                           y3="2.16059"
                           yFract="0.48840137"
                           z3="16.77616"
                           zFract="0.99623429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06827"
                           xFract="0.14918333"
                           y3="1.43816"
                           yFract="0.32509582"
                           z3="1.99251"
                           zFract="0.11832307"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12984"
                           xFract="0.86137823"
                           y3="3.93214"
                           yFract="0.88886009"
                           z3="12.44993"
                           zFract="0.73932576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91653"
                           xFract="0.46571317"
                           y3="0.80092"
                           yFract="0.18104826"
                           z3="14.65098"
                           zFract="0.87003275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.97212"
                           xFract="0.84278352"
                           y3="4.0408"
                           yFract="0.91342263"
                           z3="8.38928"
                           zFract="0.49818841"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49079"
                           xFract="0.03538575"
                           y3="1.16315"
                           yFract="0.26292976"
                           z3="10.40572"
                           zFract="0.61793254"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67592"
                           xFract="0.94182195"
                           y3="1.96599"
                           yFract="0.44441254"
                           z3="4.34756"
                           zFract="0.25817519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65905"
                           xFract="0.14683142"
                           y3="2.44061"
                           yFract="0.55169936"
                           z3="6.50992"
                           zFract="0.38658463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24379"
                           xFract="0.52522267"
                           y3="4.2247"
                           yFract="0.95499282"
                           z3="0.02347"
                           zFract="0.00139374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.40306"
                           xFract="0.12205064"
                           y3="3.51002"
                           yFract="0.79343915"
                           z3="2.39375"
                           zFract="0.14215028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35601"
                           xFract="0.86108256"
                           y3="1.80574"
                           yFract="0.40818798"
                           z3="12.40985"
                           zFract="0.73694565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80919"
                           xFract="0.49655943"
                           y3="2.9918"
                           yFract="0.67629609"
                           z3="14.62919"
                           zFract="0.86873878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29696"
                           xFract="0.84730623"
                           y3="1.78613"
                           yFract="0.40375513"
                           z3="8.3731"
                           zFract="0.49722757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74084"
                           xFract="0.03705792"
                           y3="3.34309"
                           yFract="0.75570458"
                           z3="10.39873"
                           zFract="0.61751744"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1022"
                           xFract="0.45151437"
                           y3="4.17183"
                           yFract="0.94304149"
                           z3="4.2696"
                           zFract="0.25354562"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43976"
                           xFract="0.70908967"
                           y3="0.31591"
                           yFract="0.07141216"
                           z3="6.40221"
                           zFract="0.38018838"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02539"
                           xFract="0.01634528"
                           y3="1.92064"
                           yFract="0.43416014"
                           z3="16.77677"
                           zFract="0.99627052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61423"
                           xFract="0.66256777"
                           y3="1.33416"
                           yFract="0.30158723"
                           z3="2.11859"
                           zFract="0.1258102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49136"
                           xFract="0.35671418"
                           y3="4.00712"
                           yFract="0.90580873"
                           z3="12.58815"
                           zFract="0.7475338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30894"
                           xFract="0.92006353"
                           y3="0.67706"
                           yFract="0.15305026"
                           z3="14.58548"
                           zFract="0.86614311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50363"
                           xFract="0.36023918"
                           y3="4.05956"
                           yFract="0.91766278"
                           z3="8.52288"
                           zFract="0.5061221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10506"
                           xFract="0.54789404"
                           y3="1.20148"
                           yFract="0.27159483"
                           z3="10.43309"
                           zFract="0.61955787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22117"
                           xFract="0.44291305"
                           y3="1.80359"
                           yFract="0.4077015"
                           z3="4.19311"
                           zFract="0.24900335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.9782"
                           xFract="0.654234"
                           y3="2.36206"
                           yFract="0.53394372"
                           z3="6.21816"
                           zFract="0.36925877"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35228"
                           xFract="0.0182378"
                           y3="4.23562"
                           yFract="0.95746071"
                           z3="0.14209"
                           zFract="0.00843786"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08038"
                           xFract="0.60839029"
                           y3="3.51152"
                           yFract="0.79377878"
                           z3="2.16617"
                           zFract="0.12863569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73028"
                           xFract="0.34251007"
                           y3="1.76551"
                           yFract="0.39909342"
                           z3="12.75773"
                           zFract="0.75760413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34199"
                           xFract="0.99864731"
                           y3="3.04714"
                           yFract="0.68880625"
                           z3="14.79031"
                           zFract="0.87830672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73312"
                           xFract="0.35146268"
                           y3="1.8398"
                           yFract="0.41588666"
                           z3="8.32736"
                           zFract="0.49451135"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72176"
                           xFract="0.5216812"
                           y3="3.3655"
                           yFract="0.7607709"
                           z3="10.5458"
                           zFract="0.62625104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s2s4s9s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s20s25;s5s6s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.615">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.4528"
                           xFract="0.9393782"
                           y3="4.06287"
                           yFract="0.91841166"
                           z3="4.40084"
                           zFract="0.26133917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93497"
                           xFract="0.22267664"
                           y3="0.35074"
                           yFract="0.07928493"
                           z3="6.4403"
                           zFract="0.38245032"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.54668"
                           xFract="0.54658178"
                           y3="2.15701"
                           yFract="0.48759211"
                           z3="16.78062"
                           zFract="0.99649914"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0666"
                           xFract="0.15168938"
                           y3="1.45744"
                           yFract="0.32945407"
                           z3="1.99469"
                           zFract="0.11845253"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12083"
                           xFract="0.85881078"
                           y3="3.92503"
                           yFract="0.88725288"
                           z3="12.44382"
                           zFract="0.73896292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91926"
                           xFract="0.4673496"
                           y3="0.81067"
                           yFract="0.18325225"
                           z3="14.65488"
                           zFract="0.87026435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.97878"
                           xFract="0.84406245"
                           y3="4.04058"
                           yFract="0.9133729"
                           z3="8.39935"
                           zFract="0.4987864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47865"
                           xFract="0.03728537"
                           y3="1.15893"
                           yFract="0.26197584"
                           z3="10.40366"
                           zFract="0.61781021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67748"
                           xFract="0.94107395"
                           y3="1.95667"
                           yFract="0.44230575"
                           z3="4.33765"
                           zFract="0.2575867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.6591"
                           xFract="0.14584057"
                           y3="2.43193"
                           yFract="0.54973724"
                           z3="6.52334"
                           zFract="0.38738156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24429"
                           xFract="0.52543584"
                           y3="4.22572"
                           yFract="0.95522339"
                           z3="0.02655"
                           zFract="0.00157664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41734"
                           xFract="0.12074931"
                           y3="3.52324"
                           yFract="0.79642753"
                           z3="2.41524"
                           zFract="0.14342644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34891"
                           xFract="0.86044651"
                           y3="1.81241"
                           yFract="0.40969573"
                           z3="12.40933"
                           zFract="0.73691477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80672"
                           xFract="0.4963415"
                           y3="2.99415"
                           yFract="0.67682731"
                           z3="14.62142"
                           zFract="0.86827737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29694"
                           xFract="0.84579004"
                           y3="1.77275"
                           yFract="0.40073058"
                           z3="8.37263"
                           zFract="0.49719966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72099"
                           xFract="0.04297152"
                           y3="3.36103"
                           yFract="0.75975992"
                           z3="10.40137"
                           zFract="0.61767422"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1032"
                           xFract="0.45102361"
                           y3="4.16922"
                           yFract="0.9424515"
                           z3="4.25802"
                           zFract="0.25285796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43797"
                           xFract="0.7071456"
                           y3="0.30181"
                           yFract="0.06822486"
                           z3="6.41506"
                           zFract="0.38095147"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02265"
                           xFract="0.01550729"
                           y3="1.90848"
                           yFract="0.43141138"
                           z3="16.77855"
                           zFract="0.99637622"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61961"
                           xFract="0.66373401"
                           y3="1.33516"
                           yFract="0.30181328"
                           z3="2.11878"
                           zFract="0.12582148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50397"
                           xFract="0.35524586"
                           y3="4.01597"
                           yFract="0.90780927"
                           z3="12.58492"
                           zFract="0.74734199"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30682"
                           xFract="0.92051654"
                           y3="0.68474"
                           yFract="0.15478632"
                           z3="14.57884"
                           zFract="0.8657488"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50337"
                           xFract="0.36019627"
                           y3="4.05873"
                           yFract="0.91747516"
                           z3="8.5232"
                           zFract="0.5061411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10463"
                           xFract="0.54649312"
                           y3="1.18983"
                           yFract="0.26896135"
                           z3="10.42751"
                           zFract="0.61922651"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21987"
                           xFract="0.4429219"
                           y3="1.80592"
                           yFract="0.4082282"
                           z3="4.17677"
                           zFract="0.24803301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.98688"
                           xFract="0.65562694"
                           y3="2.35935"
                           yFract="0.53333113"
                           z3="6.22406"
                           zFract="0.36960914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36109"
                           xFract="0.01702624"
                           y3="4.24016"
                           yFract="0.95848697"
                           z3="0.1343"
                           zFract="0.00797526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07787"
                           xFract="0.60859064"
                           y3="3.51764"
                           yFract="0.7951622"
                           z3="2.17306"
                           zFract="0.12904484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72722"
                           xFract="0.34207153"
                           y3="1.76693"
                           yFract="0.39941441"
                           z3="12.75877"
                           zFract="0.75766589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33288"
                           xFract="0.9959936"
                           y3="3.03944"
                           yFract="0.68706566"
                           z3="14.78496"
                           zFract="0.87798901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72755"
                           xFract="0.3499326"
                           y3="1.83591"
                           yFract="0.41500732"
                           z3="8.3151"
                           zFract="0.49378331"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72515"
                           xFract="0.52149376"
                           y3="3.35797"
                           yFract="0.75906875"
                           z3="10.55559"
                           zFract="0.62683241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s20s25;s5s6s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.616">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45197"
                           xFract="0.94068505"
                           y3="4.07587"
                           yFract="0.92135031"
                           z3="4.39138"
                           zFract="0.2607774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.94514"
                           xFract="0.22394194"
                           y3="0.34432"
                           yFract="0.07783369"
                           z3="6.44468"
                           zFract="0.38271042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.55098"
                           xFract="0.54689574"
                           y3="2.15234"
                           yFract="0.48653646"
                           z3="16.78543"
                           zFract="0.99678478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06423"
                           xFract="0.15416067"
                           y3="1.4752"
                           yFract="0.33346871"
                           z3="1.99811"
                           zFract="0.11865562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11158"
                           xFract="0.85624947"
                           y3="3.91839"
                           yFract="0.8857519"
                           z3="12.43846"
                           zFract="0.73864462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92173"
                           xFract="0.46892609"
                           y3="0.82034"
                           yFract="0.18543815"
                           z3="14.65961"
                           zFract="0.87054524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.98626"
                           xFract="0.84542165"
                           y3="4.03965"
                           yFract="0.91316268"
                           z3="8.40967"
                           zFract="0.49939925"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46624"
                           xFract="0.03919942"
                           y3="1.15437"
                           yFract="0.26094505"
                           z3="10.40201"
                           zFract="0.61771222"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67981"
                           xFract="0.94039192"
                           y3="1.9466"
                           yFract="0.44002943"
                           z3="4.32729"
                           zFract="0.25697148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65759"
                           xFract="0.14536761"
                           y3="2.42513"
                           yFract="0.54820011"
                           z3="6.53501"
                           zFract="0.38807457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24379"
                           xFract="0.52547698"
                           y3="4.22695"
                           yFract="0.95550143"
                           z3="0.02902"
                           zFract="0.00172332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43172"
                           xFract="0.11947135"
                           y3="3.53684"
                           yFract="0.7995018"
                           z3="2.43475"
                           zFract="0.14458502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34188"
                           xFract="0.85976878"
                           y3="1.81859"
                           yFract="0.41109272"
                           z3="12.40996"
                           zFract="0.73695218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80319"
                           xFract="0.49596353"
                           y3="2.99692"
                           yFract="0.67745347"
                           z3="14.61509"
                           zFract="0.86790147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29615"
                           xFract="0.84420449"
                           y3="1.76009"
                           yFract="0.39786879"
                           z3="8.3732"
                           zFract="0.49723351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70218"
                           xFract="0.04865553"
                           y3="3.37874"
                           yFract="0.76376326"
                           z3="10.40451"
                           zFract="0.61786068"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10372"
                           xFract="0.45055448"
                           y3="4.16597"
                           yFract="0.94171683"
                           z3="4.24734"
                           zFract="0.25222374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43595"
                           xFract="0.70505817"
                           y3="0.28684"
                           yFract="0.06484089"
                           z3="6.42694"
                           zFract="0.38165695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02036"
                           xFract="0.01471684"
                           y3="1.89752"
                           yFract="0.42893387"
                           z3="16.77989"
                           zFract="0.99645579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62388"
                           xFract="0.66466374"
                           y3="1.33599"
                           yFract="0.30200091"
                           z3="2.11865"
                           zFract="0.12581376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51623"
                           xFract="0.35382119"
                           y3="4.0246"
                           yFract="0.90976008"
                           z3="12.58168"
                           zFract="0.74714959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30614"
                           xFract="0.92136674"
                           y3="0.69344"
                           yFract="0.15675295"
                           z3="14.57265"
                           zFract="0.86538121"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50315"
                           xFract="0.36012066"
                           y3="4.05768"
                           yFract="0.91723781"
                           z3="8.52253"
                           zFract="0.50610132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10334"
                           xFract="0.54493628"
                           y3="1.17829"
                           yFract="0.26635273"
                           z3="10.42248"
                           zFract="0.61892781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2170"
                           xFract="0.44265505"
                           y3="1.80853"
                           yFract="0.40881819"
                           z3="4.15933"
                           zFract="0.24699736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.99632"
                           xFract="0.65742749"
                           y3="2.35893"
                           yFract="0.53323619"
                           z3="6.23129"
                           zFract="0.37003848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36892"
                           xFract="0.01599976"
                           y3="4.24464"
                           yFract="0.95949968"
                           z3="0.12631"
                           zFract="0.00750078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07686"
                           xFract="0.60909932"
                           y3="3.52389"
                           yFract="0.79657501"
                           z3="2.18016"
                           zFract="0.12946647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72419"
                           xFract="0.34154504"
                           y3="1.76752"
                           yFract="0.39954778"
                           z3="12.75747"
                           zFract="0.75758869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32357"
                           xFract="0.99331317"
                           y3="3.03185"
                           yFract="0.68534994"
                           z3="14.77901"
                           zFract="0.87763568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72264"
                           xFract="0.34855207"
                           y3="1.8322"
                           yFract="0.41416868"
                           z3="8.30442"
                           zFract="0.49314909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72914"
                           xFract="0.52139327"
                           y3="3.35017"
                           yFract="0.75730556"
                           z3="10.56485"
                           zFract="0.6273823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s9s15;s3;s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s20s25;s5s6s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.617">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45008"
                           xFract="0.94182281"
                           y3="4.08921"
                           yFract="0.92436581"
                           z3="4.38196"
                           zFract="0.260218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95425"
                           xFract="0.22484828"
                           y3="0.33656"
                           yFract="0.07607955"
                           z3="6.44846"
                           zFract="0.38293489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.55517"
                           xFract="0.54707627"
                           y3="2.14668"
                           yFract="0.48525702"
                           z3="16.79055"
                           zFract="0.99708883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06123"
                           xFract="0.15657558"
                           y3="1.49137"
                           yFract="0.33712394"
                           z3="2.00268"
                           zFract="0.11892701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10211"
                           xFract="0.85371065"
                           y3="3.91233"
                           yFract="0.88438204"
                           z3="12.43393"
                           zFract="0.73837561"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92392"
                           xFract="0.47042178"
                           y3="0.82978"
                           yFract="0.18757206"
                           z3="14.66512"
                           zFract="0.87087244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.9945"
                           xFract="0.84684035"
                           y3="4.03793"
                           yFract="0.91277388"
                           z3="8.4202"
                           zFract="0.50002456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45374"
                           xFract="0.04110169"
                           y3="1.14955"
                           yFract="0.25985549"
                           z3="10.40082"
                           zFract="0.61764156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68283"
                           xFract="0.93977489"
                           y3="1.93591"
                           yFract="0.43761296"
                           z3="4.3167"
                           zFract="0.25634261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65461"
                           xFract="0.14539038"
                           y3="2.42017"
                           yFract="0.5470789"
                           z3="6.54465"
                           zFract="0.38864703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24227"
                           xFract="0.525332"
                           y3="4.2283"
                           yFract="0.9558066"
                           z3="0.03089"
                           zFract="0.00183437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44614"
                           xFract="0.11821947"
                           y3="3.55074"
                           yFract="0.80264389"
                           z3="2.45198"
                           zFract="0.14560821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33496"
                           xFract="0.85905155"
                           y3="1.82423"
                           yFract="0.41236764"
                           z3="12.41161"
                           zFract="0.73705017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79859"
                           xFract="0.49543373"
                           y3="3.0002"
                           yFract="0.67819491"
                           z3="14.61028"
                           zFract="0.86761583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29457"
                           xFract="0.84255696"
                           y3="1.74825"
                           yFract="0.39519236"
                           z3="8.37492"
                           zFract="0.49733565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68458"
                           xFract="0.05404051"
                           y3="3.3959"
                           yFract="0.76764228"
                           z3="10.40815"
                           zFract="0.61807684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10369"
                           xFract="0.45013086"
                           y3="4.16217"
                           yFract="0.94085784"
                           z3="4.2378"
                           zFract="0.25165721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43377"
                           xFract="0.70284899"
                           y3="0.27107"
                           yFract="0.06127609"
                           z3="6.4377"
                           zFract="0.38229592"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01856"
                           xFract="0.01398304"
                           y3="1.88791"
                           yFract="0.42676153"
                           z3="16.78072"
                           zFract="0.99650508"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62705"
                           xFract="0.66536569"
                           y3="1.33671"
                           yFract="0.30216366"
                           z3="2.11817"
                           zFract="0.12578526"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52806"
                           xFract="0.35245131"
                           y3="4.03297"
                           yFract="0.91165211"
                           z3="12.57851"
                           zFract="0.74696134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3069"
                           xFract="0.92260056"
                           y3="0.70304"
                           yFract="0.15892303"
                           z3="14.56689"
                           zFract="0.86503916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.5029"
                           xFract="0.36001815"
                           y3="4.05634"
                           yFract="0.9169349"
                           z3="8.52085"
                           zFract="0.50600155"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10137"
                           xFract="0.54328248"
                           y3="1.16707"
                           yFract="0.26381645"
                           z3="10.41807"
                           zFract="0.61866593"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21274"
                           xFract="0.44215339"
                           y3="1.81147"
                           yFract="0.40948277"
                           z3="4.14117"
                           zFract="0.24591894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0064"
                           xFract="0.65959746"
                           y3="2.36067"
                           yFract="0.53362952"
                           z3="6.23951"
                           zFract="0.37052662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.37568"
                           xFract="0.01516691"
                           y3="4.24898"
                           yFract="0.96048073"
                           z3="0.1182"
                           zFract="0.00701918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07732"
                           xFract="0.60991499"
                           y3="3.53031"
                           yFract="0.79802625"
                           z3="2.18735"
                           zFract="0.12989344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72114"
                           xFract="0.3409197"
                           y3="1.76727"
                           yFract="0.39949126"
                           z3="12.75384"
                           zFract="0.75737313"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31415"
                           xFract="0.99064059"
                           y3="3.02452"
                           yFract="0.683693"
                           z3="14.77252"
                           zFract="0.87725028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7185"
                           xFract="0.34734828"
                           y3="1.82872"
                           yFract="0.41338202"
                           z3="8.29551"
                           zFract="0.49261998"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73374"
                           xFract="0.5213828"
                           y3="3.34211"
                           yFract="0.7554836"
                           z3="10.57347"
                           zFract="0.62789419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s15;s3;s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s20s25;s5s6s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.618">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.44713"
                           xFract="0.94278131"
                           y3="4.1028"
                           yFract="0.92743783"
                           z3="4.37284"
                           zFract="0.25967642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96225"
                           xFract="0.22539492"
                           y3="0.32754"
                           yFract="0.07404058"
                           z3="6.45151"
                           zFract="0.38311601"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.55918"
                           xFract="0.5471221"
                           y3="2.14014"
                           yFract="0.48377865"
                           z3="16.79592"
                           zFract="0.99740772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05768"
                           xFract="0.15891393"
                           y3="1.50591"
                           yFract="0.3404107"
                           z3="2.00827"
                           zFract="0.11925896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09247"
                           xFract="0.85121314"
                           y3="3.90693"
                           yFract="0.88316137"
                           z3="12.4303"
                           zFract="0.73816005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92575"
                           xFract="0.47180855"
                           y3="0.83888"
                           yFract="0.18962912"
                           z3="14.67133"
                           zFract="0.87124122"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.00344"
                           xFract="0.84830228"
                           y3="4.03538"
                           yFract="0.91219745"
                           z3="8.4309"
                           zFract="0.50065997"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.44133"
                           xFract="0.04296601"
                           y3="1.14455"
                           yFract="0.25872525"
                           z3="10.40014"
                           zFract="0.61760117"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68649"
                           xFract="0.93922777"
                           y3="1.92473"
                           yFract="0.43508572"
                           z3="4.30608"
                           zFract="0.25571195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.65031"
                           xFract="0.1458671"
                           y3="2.41694"
                           yFract="0.54634876"
                           z3="6.55204"
                           zFract="0.38908588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23974"
                           xFract="0.52499043"
                           y3="4.22966"
                           yFract="0.95611402"
                           z3="0.03217"
                           zFract="0.00191038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46052"
                           xFract="0.11699464"
                           y3="3.56481"
                           yFract="0.80582441"
                           z3="2.46665"
                           zFract="0.14647937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3282"
                           xFract="0.85829669"
                           y3="1.82926"
                           yFract="0.41350467"
                           z3="12.41417"
                           zFract="0.73720219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79296"
                           xFract="0.4947622"
                           y3="3.00401"
                           yFract="0.67905616"
                           z3="14.60702"
                           zFract="0.86742224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29222"
                           xFract="0.84086042"
                           y3="1.73731"
                           yFract="0.39271938"
                           z3="8.37783"
                           zFract="0.49750846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66835"
                           xFract="0.05906686"
                           y3="3.41226"
                           yFract="0.77134046"
                           z3="10.41231"
                           zFract="0.61832388"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1031"
                           xFract="0.44976487"
                           y3="4.15791"
                           yFract="0.93989487"
                           z3="4.22962"
                           zFract="0.25117145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43151"
                           xFract="0.70054391"
                           y3="0.25459"
                           yFract="0.05755079"
                           z3="6.44724"
                           zFract="0.38286244"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01729"
                           xFract="0.01331277"
                           y3="1.87978"
                           yFract="0.42492375"
                           z3="16.78099"
                           zFract="0.99652112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62913"
                           xFract="0.66584522"
                           y3="1.33735"
                           yFract="0.30230834"
                           z3="2.1173"
                           zFract="0.12573359"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5394"
                           xFract="0.35114684"
                           y3="4.04107"
                           yFract="0.91348311"
                           z3="12.5755"
                           zFract="0.7467826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30907"
                           xFract="0.92419631"
                           y3="0.7134"
                           yFract="0.16126491"
                           z3="14.56154"
                           zFract="0.86472146"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50256"
                           xFract="0.3598937"
                           y3="4.05465"
                           yFract="0.91655288"
                           z3="8.51819"
                           zFract="0.50584359"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09887"
                           xFract="0.54157918"
                           y3="1.15633"
                           yFract="0.26138868"
                           z3="10.41432"
                           zFract="0.61844324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20729"
                           xFract="0.44145945"
                           y3="1.81477"
                           yFract="0.41022874"
                           z3="4.12266"
                           zFract="0.24481975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.01703"
                           xFract="0.66210116"
                           y3="2.36441"
                           yFract="0.53447495"
                           z3="6.2484"
                           zFract="0.37105454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3813"
                           xFract="0.01453125"
                           y3="4.25309"
                           yFract="0.96140979"
                           z3="0.11004"
                           zFract="0.00653461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07926"
                           xFract="0.611043"
                           y3="3.53693"
                           yFract="0.7995227"
                           z3="2.19452"
                           zFract="0.13031922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71806"
                           xFract="0.34019581"
                           y3="1.7662"
                           yFract="0.39924939"
                           z3="12.74796"
                           zFract="0.75702395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30469"
                           xFract="0.98800087"
                           y3="3.01755"
                           yFract="0.68211743"
                           z3="14.76557"
                           zFract="0.87683756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71524"
                           xFract="0.34634275"
                           y3="1.82547"
                           yFract="0.41264736"
                           z3="8.2885"
                           zFract="0.49220369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73897"
                           xFract="0.52146741"
                           y3="3.3338"
                           yFract="0.75360512"
                           z3="10.58134"
                           zFract="0.62836154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s6;s7;s8;s1s12;s2s15;s3;s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.619">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.44308"
                           xFract="0.94353917"
                           y3="4.11652"
                           yFract="0.93053923"
                           z3="4.36428"
                           zFract="0.25916809"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96912"
                           xFract="0.22559262"
                           y3="0.31739"
                           yFract="0.07174617"
                           z3="6.45374"
                           zFract="0.38324844"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.56298"
                           xFract="0.54704093"
                           y3="2.13284"
                           yFract="0.48212849"
                           z3="16.80151"
                           zFract="0.99773967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05368"
                           xFract="0.16115275"
                           y3="1.51879"
                           yFract="0.34332223"
                           z3="2.01473"
                           zFract="0.11964258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08269"
                           xFract="0.84877299"
                           y3="3.90228"
                           yFract="0.88211023"
                           z3="12.42765"
                           zFract="0.73800268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9272"
                           xFract="0.47307234"
                           y3="0.84755"
                           yFract="0.19158897"
                           z3="14.67816"
                           zFract="0.87164681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.01299"
                           xFract="0.84978641"
                           y3="4.03197"
                           yFract="0.91142662"
                           z3="8.44171"
                           zFract="0.50130191"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.42915"
                           xFract="0.04477513"
                           y3="1.13946"
                           yFract="0.25757466"
                           z3="10.40002"
                           zFract="0.61759405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69071"
                           xFract="0.93875298"
                           y3="1.91322"
                           yFract="0.43248389"
                           z3="4.29561"
                           zFract="0.2550902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.64481"
                           xFract="0.14676184"
                           y3="2.41533"
                           yFract="0.54598482"
                           z3="6.55703"
                           zFract="0.3893822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23622"
                           xFract="0.52444714"
                           y3="4.23095"
                           yFract="0.95640563"
                           z3="0.03289"
                           zFract="0.00195314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47478"
                           xFract="0.11580234"
                           y3="3.57896"
                           yFract="0.80902301"
                           z3="2.47855"
                           zFract="0.14718604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32165"
                           xFract="0.85750949"
                           y3="1.83364"
                           yFract="0.41449476"
                           z3="12.41753"
                           zFract="0.73740172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78631"
                           xFract="0.49395429"
                           y3="3.00838"
                           yFract="0.68004399"
                           z3="14.60528"
                           zFract="0.86731891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28918"
                           xFract="0.8391373"
                           y3="1.72733"
                           yFract="0.3904634"
                           z3="8.38192"
                           zFract="0.49775134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65361"
                           xFract="0.06368285"
                           y3="3.42757"
                           yFract="0.77480129"
                           z3="10.41701"
                           zFract="0.61860298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10194"
                           xFract="0.44946865"
                           y3="4.15328"
                           yFract="0.93884826"
                           z3="4.22297"
                           zFract="0.25077655"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42925"
                           xFract="0.6981744"
                           y3="0.23754"
                           yFract="0.05369664"
                           z3="6.4555"
                           zFract="0.38335295"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01655"
                           xFract="0.01271732"
                           y3="1.87323"
                           yFract="0.42344312"
                           z3="16.78068"
                           zFract="0.99650271"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.63018"
                           xFract="0.66611746"
                           y3="1.33794"
                           yFract="0.3024417"
                           z3="2.11601"
                           zFract="0.12565699"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55019"
                           xFract="0.34991613"
                           y3="4.04887"
                           yFract="0.9152463"
                           z3="12.57272"
                           zFract="0.74661751"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31264"
                           xFract="0.92613847"
                           y3="0.7244"
                           yFract="0.16375146"
                           z3="14.55658"
                           zFract="0.86442691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50205"
                           xFract="0.35975392"
                           y3="4.05253"
                           yFract="0.91607365"
                           z3="8.51459"
                           zFract="0.50562981"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09602"
                           xFract="0.53988082"
                           y3="1.14624"
                           yFract="0.25910783"
                           z3="10.41127"
                           zFract="0.61826212"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20088"
                           xFract="0.44062279"
                           y3="1.81847"
                           yFract="0.41106512"
                           z3="4.10416"
                           zFract="0.24372115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.02807"
                           xFract="0.66488969"
                           y3="2.36996"
                           yFract="0.53572953"
                           z3="6.25767"
                           zFract="0.37160503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38575"
                           xFract="0.01408959"
                           y3="4.25689"
                           yFract="0.96226878"
                           z3="0.10187"
                           zFract="0.00604944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08264"
                           xFract="0.61247778"
                           y3="3.54377"
                           yFract="0.80106888"
                           z3="2.20154"
                           zFract="0.13073609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7149"
                           xFract="0.33936697"
                           y3="1.76434"
                           yFract="0.39882893"
                           z3="12.73993"
                           zFract="0.7565471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29524"
                           xFract="0.9854151"
                           y3="3.01104"
                           yFract="0.68064584"
                           z3="14.75824"
                           zFract="0.87640227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71292"
                           xFract="0.34554837"
                           y3="1.82246"
                           yFract="0.41196695"
                           z3="8.28348"
                           zFract="0.49190559"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74478"
                           xFract="0.52164183"
                           y3="3.32528"
                           yFract="0.75167918"
                           z3="10.58835"
                           zFract="0.62877782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s10s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.620">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43796"
                           xFract="0.94409321"
                           y3="4.13029"
                           yFract="0.93365194"
                           z3="4.35649"
                           zFract="0.25870549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97484"
                           xFract="0.22545329"
                           y3="0.30625"
                           yFract="0.06922798"
                           z3="6.45505"
                           zFract="0.38332623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.56649"
                           xFract="0.5468329"
                           y3="2.12492"
                           yFract="0.48033817"
                           z3="16.80729"
                           zFract="0.99808291"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04935"
                           xFract="0.16326968"
                           y3="1.53002"
                           yFract="0.34586077"
                           z3="2.02188"
                           zFract="0.12006718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0728"
                           xFract="0.84640286"
                           y3="3.89844"
                           yFract="0.8812422"
                           z3="12.42603"
                           zFract="0.73790648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92822"
                           xFract="0.47419431"
                           y3="0.85571"
                           yFract="0.19343354"
                           z3="14.68554"
                           zFract="0.87208506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.02307"
                           xFract="0.85127485"
                           y3="4.02768"
                           yFract="0.91045687"
                           z3="8.45258"
                           zFract="0.50194741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41736"
                           xFract="0.04650564"
                           y3="1.13435"
                           yFract="0.25641955"
                           z3="10.40049"
                           zFract="0.61762196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69538"
                           xFract="0.93834368"
                           y3="1.90151"
                           yFract="0.42983685"
                           z3="4.28541"
                           zFract="0.25448448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63825"
                           xFract="0.14802797"
                           y3="2.41517"
                           yFract="0.54594865"
                           z3="6.55954"
                           zFract="0.38953126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23172"
                           xFract="0.52369391"
                           y3="4.23208"
                           yFract="0.95666106"
                           z3="0.03308"
                           zFract="0.00196442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48882"
                           xFract="0.11464971"
                           y3="3.59308"
                           yFract="0.81221483"
                           z3="2.48748"
                           zFract="0.14771634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.31532"
                           xFract="0.85668962"
                           y3="1.83735"
                           yFract="0.41533341"
                           z3="12.42156"
                           zFract="0.73764104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77867"
                           xFract="0.49301586"
                           y3="3.01331"
                           yFract="0.68115842"
                           z3="14.60503"
                           zFract="0.86730406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28554"
                           xFract="0.83741088"
                           y3="1.71836"
                           yFract="0.38843573"
                           z3="8.38714"
                           zFract="0.49806133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64044"
                           xFract="0.06784681"
                           y3="3.4416"
                           yFract="0.77797277"
                           z3="10.42225"
                           zFract="0.61891415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10026"
                           xFract="0.4492392"
                           y3="4.14834"
                           yFract="0.93773158"
                           z3="4.21798"
                           zFract="0.25048022"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42708"
                           xFract="0.69577165"
                           y3="0.22004"
                           yFract="0.04974076"
                           z3="6.46247"
                           zFract="0.38376686"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01634"
                           xFract="0.01220348"
                           y3="1.86832"
                           yFract="0.42233321"
                           z3="16.77979"
                           zFract="0.99644986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.63023"
                           xFract="0.66619167"
                           y3="1.33851"
                           yFract="0.30257055"
                           z3="2.11428"
                           zFract="0.12555425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56039"
                           xFract="0.34876363"
                           y3="4.05634"
                           yFract="0.91693489"
                           z3="12.57025"
                           zFract="0.74647083"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31757"
                           xFract="0.92840338"
                           y3="0.7359"
                           yFract="0.16635103"
                           z3="14.5520"
                           zFract="0.86415493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50133"
                           xFract="0.35959988"
                           y3="4.04992"
                           yFract="0.91548366"
                           z3="8.51012"
                           zFract="0.50536436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09298"
                           xFract="0.53823456"
                           y3="1.13694"
                           yFract="0.25700557"
                           z3="10.40895"
                           zFract="0.61812435"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19373"
                           xFract="0.43968761"
                           y3="1.82258"
                           yFract="0.41199418"
                           z3="4.08599"
                           zFract="0.24264214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.03943"
                           xFract="0.66792058"
                           y3="2.3771"
                           yFract="0.53734353"
                           z3="6.2671"
                           zFract="0.37216502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38902"
                           xFract="0.01383599"
                           y3="4.26031"
                           yFract="0.96304187"
                           z3="0.09374"
                           zFract="0.00556665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0874"
                           xFract="0.6142121"
                           y3="3.55087"
                           yFract="0.80267384"
                           z3="2.20827"
                           zFract="0.13113575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71165"
                           xFract="0.33844252"
                           y3="1.76179"
                           yFract="0.39825251"
                           z3="12.72991"
                           zFract="0.75595207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.28584"
                           xFract="0.98290467"
                           y3="3.00511"
                           yFract="0.67930536"
                           z3="14.75057"
                           zFract="0.8759468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7116"
                           xFract="0.34497575"
                           y3="1.81968"
                           yFract="0.41133853"
                           z3="8.28052"
                           zFract="0.49172981"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75118"
                           xFract="0.52191028"
                           y3="3.31657"
                           yFract="0.74971029"
                           z3="10.5944"
                           zFract="0.6291371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.621">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43175"
                           xFract="0.94442708"
                           y3="4.1440"
                           yFract="0.93675108"
                           z3="4.34969"
                           zFract="0.25830168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9794"
                           xFract="0.2249942"
                           y3="0.29429"
                           yFract="0.06652442"
                           z3="6.45539"
                           zFract="0.38334642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.56968"
                           xFract="0.54650346"
                           y3="2.11648"
                           yFract="0.47843031"
                           z3="16.81323"
                           zFract="0.99843565"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04484"
                           xFract="0.16523875"
                           y3="1.53963"
                           yFract="0.34803311"
                           z3="2.02953"
                           zFract="0.12052147"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06284"
                           xFract="0.84411736"
                           y3="3.89547"
                           yFract="0.88057083"
                           z3="12.42552"
                           zFract="0.7378762"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9288"
                           xFract="0.47516345"
                           y3="0.86328"
                           yFract="0.19514473"
                           z3="14.69336"
                           zFract="0.87254945"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.0336"
                           xFract="0.85275304"
                           y3="4.02252"
                           yFract="0.90929046"
                           z3="8.46343"
                           zFract="0.50259173"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40612"
                           xFract="0.048133"
                           y3="1.12928"
                           yFract="0.25527348"
                           z3="10.40158"
                           zFract="0.61768669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7004"
                           xFract="0.93799498"
                           y3="1.88973"
                           yFract="0.42717398"
                           z3="4.27559"
                           zFract="0.25390133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.63075"
                           xFract="0.14962279"
                           y3="2.41629"
                           yFract="0.54620183"
                           z3="6.55953"
                           zFract="0.38953066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22631"
                           xFract="0.52273655"
                           y3="4.23298"
                           yFract="0.95686451"
                           z3="0.03278"
                           zFract="0.00194661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50253"
                           xFract="0.11354813"
                           y3="3.60708"
                           yFract="0.81537953"
                           z3="2.49331"
                           zFract="0.14806254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30926"
                           xFract="0.85584349"
                           y3="1.84036"
                           yFract="0.41601382"
                           z3="12.42617"
                           zFract="0.7379148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77009"
                           xFract="0.49195331"
                           y3="3.01877"
                           yFract="0.68239265"
                           z3="14.60615"
                           zFract="0.86737057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28141"
                           xFract="0.83570609"
                           y3="1.71043"
                           yFract="0.38664315"
                           z3="8.39339"
                           zFract="0.49843247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62891"
                           xFract="0.07152357"
                           y3="3.45416"
                           yFract="0.78081196"
                           z3="10.42802"
                           zFract="0.6192568"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0981"
                           xFract="0.44907658"
                           y3="4.14316"
                           yFract="0.93656064"
                           z3="4.21473"
                           zFract="0.25028723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42507"
                           xFract="0.69336632"
                           y3="0.20224"
                           yFract="0.04571708"
                           z3="6.46813"
                           zFract="0.38410297"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01668"
                           xFract="0.01177298"
                           y3="1.8651"
                           yFract="0.42160533"
                           z3="16.77835"
                           zFract="0.99636434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62936"
                           xFract="0.66608691"
                           y3="1.33909"
                           yFract="0.30270166"
                           z3="2.11208"
                           zFract="0.12542361"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56994"
                           xFract="0.34769995"
                           y3="4.06347"
                           yFract="0.91854662"
                           z3="12.56816"
                           zFract="0.74634672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32379"
                           xFract="0.93096377"
                           y3="0.74778"
                           yFract="0.1690365"
                           z3="14.54779"
                           zFract="0.86390493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.50034"
                           xFract="0.3594354"
                           y3="4.04675"
                           yFract="0.91476708"
                           z3="8.50485"
                           zFract="0.50505141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08992"
                           xFract="0.53668611"
                           y3="1.12854"
                           yFract="0.25510675"
                           z3="10.40741"
                           zFract="0.6180329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18607"
                           xFract="0.43870005"
                           y3="1.82711"
                           yFract="0.41301819"
                           z3="4.06846"
                           zFract="0.24160114"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0510"
                           xFract="0.67114855"
                           y3="2.38562"
                           yFract="0.53926947"
                           z3="6.27649"
                           zFract="0.37272264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.39112"
                           xFract="0.01376057"
                           y3="4.26328"
                           yFract="0.96371324"
                           z3="0.08565"
                           zFract="0.00508623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0935"
                           xFract="0.61624265"
                           y3="3.55827"
                           yFract="0.80434661"
                           z3="2.21461"
                           zFract="0.13151224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7083"
                           xFract="0.33742729"
                           y3="1.75861"
                           yFract="0.39753367"
                           z3="12.71808"
                           zFract="0.75524956"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27653"
                           xFract="0.98048646"
                           y3="2.99984"
                           yFract="0.67811408"
                           z3="14.74264"
                           zFract="0.87547589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71131"
                           xFract="0.34462851"
                           y3="1.81711"
                           yFract="0.41075758"
                           z3="8.27963"
                           zFract="0.49167696"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7581"
                           xFract="0.52226018"
                           y3="3.30768"
                           yFract="0.74770071"
                           z3="10.59942"
                           zFract="0.6294352"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.622">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42452"
                           xFract="0.94454658"
                           y3="4.15758"
                           yFract="0.93982083"
                           z3="4.34404"
                           zFract="0.25796616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.9828"
                           xFract="0.22423907"
                           y3="0.28172"
                           yFract="0.06368298"
                           z3="6.45472"
                           zFract="0.38330663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.5725"
                           xFract="0.54605977"
                           y3="2.10767"
                           yFract="0.47643882"
                           z3="16.81931"
                           zFract="0.99879671"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04028"
                           xFract="0.1670379"
                           y3="1.54765"
                           yFract="0.34984603"
                           z3="2.03747"
                           zFract="0.12099297"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05283"
                           xFract="0.84192266"
                           y3="3.89339"
                           yFract="0.88010064"
                           z3="12.42616"
                           zFract="0.7379142"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9289"
                           xFract="0.47596742"
                           y3="0.87022"
                           yFract="0.19671352"
                           z3="14.70153"
                           zFract="0.87303461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.04448"
                           xFract="0.85420594"
                           y3="4.01653"
                           yFract="0.90793642"
                           z3="8.47422"
                           zFract="0.50323248"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39557"
                           xFract="0.04963884"
                           y3="1.12433"
                           yFract="0.25415453"
                           z3="10.4033"
                           zFract="0.61778883"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70566"
                           xFract="0.93770344"
                           y3="1.87804"
                           yFract="0.42453146"
                           z3="4.26622"
                           zFract="0.25334491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.62242"
                           xFract="0.15149991"
                           y3="2.41847"
                           yFract="0.54669462"
                           z3="6.55703"
                           zFract="0.3893822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22004"
                           xFract="0.52157579"
                           y3="4.23357"
                           yFract="0.95699787"
                           z3="0.03205"
                           zFract="0.00190325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51579"
                           xFract="0.11250977"
                           y3="3.62086"
                           yFract="0.81849449"
                           z3="2.49597"
                           zFract="0.1482205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30345"
                           xFract="0.85496605"
                           y3="1.84266"
                           yFract="0.41653373"
                           z3="12.43127"
                           zFract="0.73821765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7606"
                           xFract="0.49077027"
                           y3="3.02474"
                           yFract="0.68374216"
                           z3="14.60855"
                           zFract="0.86751309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27694"
                           xFract="0.83405341"
                           y3="1.70355"
                           yFract="0.38508793"
                           z3="8.40055"
                           zFract="0.49885766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61906"
                           xFract="0.0746827"
                           y3="3.46505"
                           yFract="0.78327364"
                           z3="10.43431"
                           zFract="0.61963032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09557"
                           xFract="0.44896605"
                           y3="4.1378"
                           yFract="0.93534901"
                           z3="4.21328"
                           zFract="0.25020112"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42331"
                           xFract="0.69099523"
                           y3="0.18431"
                           yFract="0.041664"
                           z3="6.47253"
                           zFract="0.38436426"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01752"
                           xFract="0.011439"
                           y3="1.8636"
                           yFract="0.42126626"
                           z3="16.7764"
                           zFract="0.99624854"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62762"
                           xFract="0.66581635"
                           y3="1.33971"
                           yFract="0.30284181"
                           z3="2.10942"
                           zFract="0.12526565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57881"
                           xFract="0.3467253"
                           y3="4.07021"
                           yFract="0.9200702"
                           z3="12.56654"
                           zFract="0.74625052"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33127"
                           xFract="0.93380135"
                           y3="0.75993"
                           yFract="0.17178301"
                           z3="14.54394"
                           zFract="0.8636763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49907"
                           xFract="0.35925791"
                           y3="4.04298"
                           yFract="0.91391488"
                           z3="8.49888"
                           zFract="0.50469689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0870"
                           xFract="0.53527696"
                           y3="1.12113"
                           yFract="0.25343172"
                           z3="10.40667"
                           zFract="0.61798895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17812"
                           xFract="0.4377032"
                           y3="1.83206"
                           yFract="0.41413713"
                           z3="4.05187"
                           zFract="0.24061596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.06271"
                           xFract="0.67453391"
                           y3="2.39529"
                           yFract="0.54145538"
                           z3="6.28567"
                           zFract="0.37326778"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.39209"
                           xFract="0.01385211"
                           y3="4.26577"
                           yFract="0.9642761"
                           z3="0.07763"
                           zFract="0.00460997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10086"
                           xFract="0.6185549"
                           y3="3.56598"
                           yFract="0.80608946"
                           z3="2.2204"
                           zFract="0.13185608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70484"
                           xFract="0.33633288"
                           y3="1.75492"
                           yFract="0.39669954"
                           z3="12.70464"
                           zFract="0.75445144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26732"
                           xFract="0.97817146"
                           y3="2.99531"
                           yFract="0.67709007"
                           z3="14.73448"
                           zFract="0.87499131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71204"
                           xFract="0.34450129"
                           y3="1.81472"
                           yFract="0.41021732"
                           z3="8.28076"
                           zFract="0.49174406"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76551"
                           xFract="0.52269244"
                           y3="3.29867"
                           yFract="0.745664"
                           z3="10.60333"
                           zFract="0.62966739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.623">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41632"
                           xFract="0.94444907"
                           y3="4.17092"
                           yFract="0.94283634"
                           z3="4.33969"
                           zFract="0.25770784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98506"
                           xFract="0.22321444"
                           y3="0.26874"
                           yFract="0.06074885"
                           z3="6.45304"
                           zFract="0.38320687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57488"
                           xFract="0.54550055"
                           y3="2.0986"
                           yFract="0.47438854"
                           z3="16.82552"
                           zFract="0.99916548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03582"
                           xFract="0.16864568"
                           y3="1.55415"
                           yFract="0.35131535"
                           z3="2.04547"
                           zFract="0.12146805"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0428"
                           xFract="0.83982916"
                           y3="3.89224"
                           yFract="0.87984068"
                           z3="12.42801"
                           zFract="0.73802406"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92852"
                           xFract="0.4766017"
                           y3="0.87649"
                           yFract="0.19813085"
                           z3="14.70994"
                           zFract="0.87353403"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.05564"
                           xFract="0.85562323"
                           y3="4.00974"
                           yFract="0.90640154"
                           z3="8.48485"
                           zFract="0.50386373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38584"
                           xFract="0.05099998"
                           y3="1.11952"
                           yFract="0.25306723"
                           z3="10.40567"
                           zFract="0.61792957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71104"
                           xFract="0.93746139"
                           y3="1.86658"
                           yFract="0.42194093"
                           z3="4.25737"
                           zFract="0.25281936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.61335"
                           xFract="0.15361909"
                           y3="2.42151"
                           yFract="0.54738182"
                           z3="6.55212"
                           zFract="0.38909063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21299"
                           xFract="0.52022051"
                           y3="4.23379"
                           yFract="0.9570476"
                           z3="0.03094"
                           zFract="0.00183734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52845"
                           xFract="0.11155723"
                           y3="3.63436"
                           yFract="0.82154616"
                           z3="2.49546"
                           zFract="0.14819022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29792"
                           xFract="0.85406318"
                           y3="1.84425"
                           yFract="0.41689315"
                           z3="12.43677"
                           zFract="0.73854427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75025"
                           xFract="0.48947085"
                           y3="3.03117"
                           yFract="0.68519566"
                           z3="14.61209"
                           zFract="0.86772331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27228"
                           xFract="0.83248447"
                           y3="1.69774"
                           yFract="0.38377458"
                           z3="8.40847"
                           zFract="0.49932798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.6109"
                           xFract="0.07730415"
                           y3="3.47411"
                           yFract="0.78532166"
                           z3="10.44109"
                           zFract="0.62003295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09279"
                           xFract="0.44888637"
                           y3="4.13228"
                           yFract="0.93410122"
                           z3="4.2136"
                           zFract="0.25022012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42186"
                           xFract="0.68868823"
                           y3="0.16641"
                           yFract="0.03761771"
                           z3="6.47573"
                           zFract="0.38455429"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.01886"
                           xFract="0.01120154"
                           y3="1.86382"
                           yFract="0.42131599"
                           z3="16.77399"
                           zFract="0.99610543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6251"
                           xFract="0.66539762"
                           y3="1.34037"
                           yFract="0.302991"
                           z3="2.10629"
                           zFract="0.12507978"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58693"
                           xFract="0.34585001"
                           y3="4.07653"
                           yFract="0.92149883"
                           z3="12.56544"
                           zFract="0.7461852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33993"
                           xFract="0.93688801"
                           y3="0.77224"
                           yFract="0.17456569"
                           z3="14.54044"
                           zFract="0.86346845"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49746"
                           xFract="0.35907239"
                           y3="4.03855"
                           yFract="0.91291348"
                           z3="8.49232"
                           zFract="0.50430733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08436"
                           xFract="0.5340447"
                           y3="1.1148"
                           yFract="0.25200082"
                           z3="10.40673"
                           zFract="0.61799251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1701"
                           xFract="0.43673898"
                           y3="1.83742"
                           yFract="0.41534876"
                           z3="4.0365"
                           zFract="0.23970323"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.07447"
                           xFract="0.67803191"
                           y3="2.40587"
                           yFract="0.54384699"
                           z3="6.29453"
                           zFract="0.37379392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.39196"
                           xFract="0.01409795"
                           y3="4.26772"
                           yFract="0.9647169"
                           z3="0.06968"
                           zFract="0.00413787"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10938"
                           xFract="0.62113267"
                           y3="3.57403"
                           yFract="0.80790916"
                           z3="2.22555"
                           zFract="0.1321619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70127"
                           xFract="0.33517173"
                           y3="1.75083"
                           yFract="0.395775"
                           z3="12.68982"
                           zFract="0.75357137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25823"
                           xFract="0.97597377"
                           y3="2.99161"
                           yFract="0.67625368"
                           z3="14.72616"
                           zFract="0.87449724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71377"
                           xFract="0.34458678"
                           y3="1.81248"
                           yFract="0.40971097"
                           z3="8.28385"
                           zFract="0.49192756"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77335"
                           xFract="0.52319758"
                           y3="3.28956"
                           yFract="0.74360469"
                           z3="10.60606"
                           zFract="0.62982951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.624">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40726"
                           xFract="0.94414363"
                           y3="4.18391"
                           yFract="0.94577272"
                           z3="4.33671"
                           zFract="0.25753088"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98618"
                           xFract="0.22194402"
                           y3="0.25556"
                           yFract="0.05776951"
                           z3="6.45033"
                           zFract="0.38304594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57677"
                           xFract="0.54483184"
                           y3="2.08941"
                           yFract="0.47231115"
                           z3="16.83181"
                           zFract="0.99953901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03162"
                           xFract="0.17003527"
                           y3="1.55917"
                           yFract="0.35245012"
                           z3="2.05327"
                           zFract="0.12193124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03278"
                           xFract="0.83784274"
                           y3="3.89202"
                           yFract="0.87979095"
                           z3="12.43111"
                           zFract="0.73820815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92765"
                           xFract="0.47706206"
                           y3="0.88207"
                           yFract="0.19939221"
                           z3="14.71851"
                           zFract="0.87404295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.06696"
                           xFract="0.85698934"
                           y3="4.00222"
                           yFract="0.90470165"
                           z3="8.49525"
                           zFract="0.50448132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37708"
                           xFract="0.05219496"
                           y3="1.11492"
                           yFract="0.25202741"
                           z3="10.40867"
                           zFract="0.61810772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71641"
                           xFract="0.93726258"
                           y3="1.85552"
                           yFract="0.41944082"
                           z3="4.24906"
                           zFract="0.25232588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.60361"
                           xFract="0.15593951"
                           y3="2.42517"
                           yFract="0.54820916"
                           z3="6.54491"
                           zFract="0.38866247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20524"
                           xFract="0.5186796"
                           y3="4.23358"
                           yFract="0.95700013"
                           z3="0.02951"
                           zFract="0.00175242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54038"
                           xFract="0.11070804"
                           y3="3.64751"
                           yFract="0.82451872"
                           z3="2.49181"
                           zFract="0.14797347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29267"
                           xFract="0.85313262"
                           y3="1.84511"
                           yFract="0.41708755"
                           z3="12.44258"
                           zFract="0.73888929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73908"
                           xFract="0.48805612"
                           y3="3.0380"
                           yFract="0.68673958"
                           z3="14.61665"
                           zFract="0.8679941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26761"
                           xFract="0.83103224"
                           y3="1.69298"
                           yFract="0.38269858"
                           z3="8.41698"
                           zFract="0.49983334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60441"
                           xFract="0.07937488"
                           y3="3.48119"
                           yFract="0.78692209"
                           z3="10.44832"
                           zFract="0.62046229"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08989"
                           xFract="0.4488155"
                           y3="4.12663"
                           yFract="0.93282404"
                           z3="4.21566"
                           zFract="0.25034245"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42081"
                           xFract="0.68648213"
                           y3="0.14871"
                           yFract="0.03361663"
                           z3="6.47779"
                           zFract="0.38467662"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02067"
                           xFract="0.01106308"
                           y3="1.86573"
                           yFract="0.42174774"
                           z3="16.7712"
                           zFract="0.99593975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.62185"
                           xFract="0.6648439"
                           y3="1.3411"
                           yFract="0.30315602"
                           z3="2.10272"
                           zFract="0.12486777"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59428"
                           xFract="0.3450746"
                           y3="4.0824"
                           yFract="0.92282574"
                           z3="12.56493"
                           zFract="0.74615491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34972"
                           xFract="0.9402038"
                           y3="0.78462"
                           yFract="0.17736419"
                           z3="14.53729"
                           zFract="0.8632814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49552"
                           xFract="0.35887349"
                           y3="4.03343"
                           yFract="0.9117561"
                           z3="8.48531"
                           zFract="0.50389105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08215"
                           xFract="0.53302206"
                           y3="1.10958"
                           yFract="0.25082084"
                           z3="10.40761"
                           zFract="0.61804477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16224"
                           xFract="0.43585016"
                           y3="1.84317"
                           yFract="0.41664854"
                           z3="4.02261"
                           zFract="0.23887839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.08623"
                           xFract="0.68160676"
                           y3="2.41713"
                           yFract="0.54639231"
                           z3="6.30296"
                           zFract="0.37429453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.39081"
                           xFract="0.01448132"
                           y3="4.26912"
                           yFract="0.96503337"
                           z3="0.0618"
                           zFract="0.00366993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11894"
                           xFract="0.62395246"
                           y3="3.58242"
                           yFract="0.80980572"
                           z3="2.22993"
                           zFract="0.132422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6976"
                           xFract="0.33395935"
                           y3="1.74646"
                           yFract="0.39478716"
                           z3="12.67385"
                           zFract="0.75262301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24926"
                           xFract="0.97390129"
                           y3="2.98881"
                           yFract="0.67562074"
                           z3="14.71772"
                           zFract="0.87399604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.71644"
                           xFract="0.34486986"
                           y3="1.81036"
                           yFract="0.40923175"
                           z3="8.28877"
                           zFract="0.49221973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78155"
                           xFract="0.52376754"
                           y3="3.2804"
                           yFract="0.74153407"
                           z3="10.60754"
                           zFract="0.6299174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s9s15s18s25;s11s12;s1s4s11s12s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.625">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39747"
                           xFract="0.94364217"
                           y3="4.19643"
                           yFract="0.94860286"
                           z3="4.33516"
                           zFract="0.25743883"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98619"
                           xFract="0.2204597"
                           y3="0.24241"
                           yFract="0.05479696"
                           z3="6.44662"
                           zFract="0.38282562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57813"
                           xFract="0.54405938"
                           y3="2.08022"
                           yFract="0.47023375"
                           z3="16.83819"
                           zFract="0.99991788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02782"
                           xFract="0.17118946"
                           y3="1.5628"
                           yFract="0.35327069"
                           z3="2.06065"
                           zFract="0.12236949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02278"
                           xFract="0.83596647"
                           y3="3.89274"
                           yFract="0.8799537"
                           z3="12.43548"
                           zFract="0.73846766"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9263"
                           xFract="0.47734708"
                           y3="0.88693"
                           yFract="0.20049081"
                           z3="14.72711"
                           zFract="0.87455365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.07836"
                           xFract="0.85829539"
                           y3="3.99403"
                           yFract="0.90285031"
                           z3="8.50534"
                           zFract="0.50508051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36941"
                           xFract="0.05320256"
                           y3="1.11055"
                           yFract="0.25103957"
                           z3="10.41231"
                           zFract="0.61832388"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72164"
                           xFract="0.93709967"
                           y3="1.84502"
                           yFract="0.4170673"
                           z3="4.24131"
                           zFract="0.25186565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.59323"
                           xFract="0.15842817"
                           y3="2.42921"
                           yFract="0.5491224"
                           z3="6.53554"
                           zFract="0.38810604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19688"
                           xFract="0.51696615"
                           y3="4.2329"
                           yFract="0.95684642"
                           z3="0.02784"
                           zFract="0.00165325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55141"
                           xFract="0.10998869"
                           y3="3.66025"
                           yFract="0.82739859"
                           z3="2.48515"
                           zFract="0.14757797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28769"
                           xFract="0.85217693"
                           y3="1.84528"
                           yFract="0.41712598"
                           z3="12.44865"
                           zFract="0.73924975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72715"
                           xFract="0.48653104"
                           y3="3.04517"
                           yFract="0.68836036"
                           z3="14.62209"
                           zFract="0.86831715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2631"
                           xFract="0.82972889"
                           y3="1.68926"
                           yFract="0.38185767"
                           z3="8.42592"
                           zFract="0.50036423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59958"
                           xFract="0.08088329"
                           y3="3.48617"
                           yFract="0.78804782"
                           z3="10.45595"
                           zFract="0.62091539"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08704"
                           xFract="0.44872241"
                           y3="4.12087"
                           yFract="0.93152199"
                           z3="4.21939"
                           zFract="0.25056396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4202"
                           xFract="0.68440625"
                           y3="0.1314"
                           yFract="0.0297037"
                           z3="6.4788"
                           zFract="0.3847366"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0229"
                           xFract="0.0110289"
                           y3="1.86929"
                           yFract="0.42255248"
                           z3="16.76807"
                           zFract="0.99575388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61797"
                           xFract="0.66417475"
                           y3="1.3419"
                           yFract="0.30333686"
                           z3="2.09874"
                           zFract="0.12463143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60082"
                           xFract="0.3444035"
                           y3="4.08779"
                           yFract="0.92404415"
                           z3="12.56506"
                           zFract="0.74616263"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36055"
                           xFract="0.94372092"
                           y3="0.79698"
                           yFract="0.18015816"
                           z3="14.53449"
                           zFract="0.86311512"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49324"
                           xFract="0.35866203"
                           y3="4.02761"
                           yFract="0.91044049"
                           z3="8.47797"
                           zFract="0.50345517"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0805"
                           xFract="0.53223904"
                           y3="1.10551"
                           yFract="0.24990082"
                           z3="10.40931"
                           zFract="0.61814572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15476"
                           xFract="0.43507642"
                           y3="1.84928"
                           yFract="0.41802971"
                           z3="4.01044"
                           zFract="0.23815568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09792"
                           xFract="0.68521765"
                           y3="2.42883"
                           yFract="0.5490371"
                           z3="6.31091"
                           zFract="0.37476663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38871"
                           xFract="0.01498737"
                           y3="4.26996"
                           yFract="0.96522325"
                           z3="0.05398"
                           zFract="0.00320554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12942"
                           xFract="0.62699079"
                           y3="3.59115"
                           yFract="0.81177914"
                           z3="2.23344"
                           zFract="0.13263044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69384"
                           xFract="0.3327124"
                           y3="1.74194"
                           yFract="0.39376541"
                           z3="12.65696"
                           zFract="0.75162001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24041"
                           xFract="0.97195967"
                           y3="2.98696"
                           yFract="0.67520255"
                           z3="14.70919"
                           zFract="0.87348949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72001"
                           xFract="0.34533704"
                           y3="1.80831"
                           yFract="0.40876835"
                           z3="8.29538"
                           zFract="0.49261226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79005"
                           xFract="0.52439736"
                           y3="3.27125"
                           yFract="0.73946572"
                           z3="10.60775"
                           zFract="0.62992987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;;;s4;s5;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s15s18s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.626">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38711"
                           xFract="0.94296018"
                           y3="4.20834"
                           yFract="0.95129512"
                           z3="4.33501"
                           zFract="0.25742993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98511"
                           xFract="0.21878799"
                           y3="0.22949"
                           yFract="0.0518764"
                           z3="6.44196"
                           zFract="0.38254889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57889"
                           xFract="0.54318416"
                           y3="2.07116"
                           yFract="0.46818574"
                           z3="0.00503"
                           zFract="0.0002987"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02458"
                           xFract="0.17208483"
                           y3="1.56511"
                           yFract="0.35379286"
                           z3="2.06735"
                           zFract="0.12276737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01283"
                           xFract="0.83420397"
                           y3="3.89438"
                           yFract="0.88032442"
                           z3="12.44114"
                           zFract="0.73880377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92445"
                           xFract="0.47745284"
                           y3="0.89107"
                           yFract="0.20142666"
                           z3="14.73567"
                           zFract="0.87506198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.08976"
                           xFract="0.85953587"
                           y3="3.98526"
                           yFract="0.90086785"
                           z3="8.51504"
                           zFract="0.50565653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36294"
                           xFract="0.05400463"
                           y3="1.10644"
                           yFract="0.25011051"
                           z3="10.41656"
                           zFract="0.61857626"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72659"
                           xFract="0.93696445"
                           y3="1.83525"
                           yFract="0.41485879"
                           z3="4.23412"
                           zFract="0.25143868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.58225"
                           xFract="0.16105351"
                           y3="2.43342"
                           yFract="0.55007408"
                           z3="6.52417"
                           zFract="0.38743085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18803"
                           xFract="0.51510139"
                           y3="4.23173"
                           yFract="0.95658194"
                           z3="0.02597"
                           zFract="0.0015422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5614"
                           xFract="0.10942095"
                           y3="3.67253"
                           yFract="0.83017448"
                           z3="2.47563"
                           zFract="0.14701264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28298"
                           xFract="0.85119497"
                           y3="1.84475"
                           yFract="0.41700617"
                           z3="12.45492"
                           zFract="0.73962208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.71452"
                           xFract="0.48490169"
                           y3="3.05263"
                           yFract="0.69004668"
                           z3="14.62827"
                           zFract="0.86868415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25893"
                           xFract="0.82860738"
                           y3="1.68656"
                           yFract="0.38124734"
                           z3="8.43511"
                           zFract="0.50090997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59634"
                           xFract="0.08183178"
                           y3="3.48895"
                           yFract="0.78867624"
                           z3="10.46393"
                           zFract="0.62138927"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08441"
                           xFract="0.44857494"
                           y3="4.11501"
                           yFract="0.93019734"
                           z3="4.22466"
                           zFract="0.25087691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42008"
                           xFract="0.68249185"
                           y3="0.11467"
                           yFract="0.02592189"
                           z3="6.47885"
                           zFract="0.38473957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.02552"
                           xFract="0.0110992"
                           y3="1.87445"
                           yFract="0.4237189"
                           z3="16.76467"
                           zFract="0.99555197"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.61352"
                           xFract="0.66340306"
                           y3="1.34278"
                           yFract="0.30353578"
                           z3="2.09438"
                           zFract="0.12437251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6065"
                           xFract="0.3438386"
                           y3="4.09263"
                           yFract="0.92513823"
                           z3="12.56588"
                           zFract="0.74621132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37235"
                           xFract="0.9474155"
                           y3="0.80923"
                           yFract="0.18292728"
                           z3="14.53206"
                           zFract="0.86297082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.49062"
                           xFract="0.35843461"
                           y3="4.02106"
                           yFract="0.90895987"
                           z3="8.47046"
                           zFract="0.50300919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0795"
                           xFract="0.53171098"
                           y3="1.10257"
                           yFract="0.24923623"
                           z3="10.41181"
                           zFract="0.61829418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14784"
                           xFract="0.43444961"
                           y3="1.85572"
                           yFract="0.41948546"
                           z3="4.00021"
                           zFract="0.23754819"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10951"
                           xFract="0.68883495"
                           y3="2.44076"
                           yFract="0.55173388"
                           z3="6.31831"
                           zFract="0.37520607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38577"
                           xFract="0.01559569"
                           y3="4.27025"
                           yFract="0.96528881"
                           z3="0.04622"
                           zFract="0.00274473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.14066"
                           xFract="0.63021745"
                           y3="3.60023"
                           yFract="0.81383167"
                           z3="2.23602"
                           zFract="0.13278365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68999"
                           xFract="0.33144444"
                           y3="1.73739"
                           yFract="0.39273689"
                           z3="12.6394"
                           zFract="0.75057723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23165"
                           xFract="0.97014983"
                           y3="2.98612"
                           yFract="0.67501266"
                           z3="14.70063"
                           zFract="0.87298117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72437"
                           xFract="0.34596566"
                           y3="1.80632"
                           yFract="0.40831851"
                           z3="8.30351"
                           zFract="0.49309505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79878"
                           xFract="0.52508125"
                           y3="3.26218"
                           yFract="0.73741545"
                           z3="10.60665"
                           zFract="0.62986455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5;s5s6;s7;s8;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s15s18s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s21;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.627">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37638"
                           xFract="0.94212098"
                           y3="4.2195"
                           yFract="0.95381783"
                           z3="4.33623"
                           zFract="0.25750237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98298"
                           xFract="0.21696159"
                           y3="0.21702"
                           yFract="0.04905755"
                           z3="6.4364"
                           zFract="0.38221872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57902"
                           xFract="0.54221612"
                           y3="2.06237"
                           yFract="0.46619876"
                           z3="0.01147"
                           zFract="0.00068113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02201"
                           xFract="0.17271001"
                           y3="1.56619"
                           yFract="0.354037"
                           z3="2.07315"
                           zFract="0.12311179"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00294"
                           xFract="0.83255268"
                           y3="3.8969"
                           yFract="0.88089407"
                           z3="12.44808"
                           zFract="0.7392159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92213"
                           xFract="0.47738634"
                           y3="0.8945"
                           yFract="0.20220201"
                           z3="14.74406"
                           zFract="0.87556021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.10105"
                           xFract="0.86070058"
                           y3="3.97601"
                           yFract="0.89877689"
                           z3="8.52429"
                           zFract="0.50620583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35779"
                           xFract="0.05457654"
                           y3="1.10258"
                           yFract="0.24923795"
                           z3="10.42138"
                           zFract="0.61886249"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73111"
                           xFract="0.93684678"
                           y3="1.82638"
                           yFract="0.41285373"
                           z3="4.22749"
                           zFract="0.25104497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.57068"
                           xFract="0.1637853"
                           y3="2.43755"
                           yFract="0.55100766"
                           z3="6.51099"
                           zFract="0.38664817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17879"
                           xFract="0.51310151"
                           y3="4.23004"
                           yFract="0.95619991"
                           z3="0.02398"
                           zFract="0.00142403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57019"
                           xFract="0.10903387"
                           y3="3.68433"
                           yFract="0.83284186"
                           z3="2.46348"
                           zFract="0.14629112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27853"
                           xFract="0.85019158"
                           y3="1.84358"
                           yFract="0.41674169"
                           z3="12.46134"
                           zFract="0.74000333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70129"
                           xFract="0.48317976"
                           y3="3.06031"
                           yFract="0.69178274"
                           z3="14.63508"
                           zFract="0.86908855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25525"
                           xFract="0.82768918"
                           y3="1.68481"
                           yFract="0.38085175"
                           z3="8.44439"
                           zFract="0.50146106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59462"
                           xFract="0.08222727"
                           y3="3.48947"
                           yFract="0.78879379"
                           z3="10.47221"
                           zFract="0.62188097"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0822"
                           xFract="0.44833395"
                           y3="4.10905"
                           yFract="0.92885008"
                           z3="4.23132"
                           zFract="0.25127241"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4205"
                           xFract="0.68076793"
                           y3="0.09869"
                           yFract="0.02230961"
                           z3="6.47805"
                           zFract="0.38469206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0285"
                           xFract="0.01126744"
                           y3="1.8811"
                           yFract="0.42522213"
                           z3="16.76106"
                           zFract="0.99533759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.6086"
                           xFract="0.66254727"
                           y3="1.34373"
                           yFract="0.30375053"
                           z3="2.08969"
                           zFract="0.124094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6113"
                           xFract="0.34338041"
                           y3="4.09689"
                           yFract="0.9261012"
                           z3="12.56744"
                           zFract="0.74630396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38502"
                           xFract="0.95126006"
                           y3="0.8213"
                           yFract="0.1856557"
                           z3="14.5300"
                           zFract="0.86284849"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.48766"
                           xFract="0.35819465"
                           y3="4.01381"
                           yFract="0.90732101"
                           z3="8.46291"
                           zFract="0.50256085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07926"
                           xFract="0.5314549"
                           y3="1.10072"
                           yFract="0.24881804"
                           z3="10.41511"
                           zFract="0.61849015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14169"
                           xFract="0.43400858"
                           y3="1.86247"
                           yFract="0.4210113"
                           z3="3.99211"
                           zFract="0.23706718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12097"
                           xFract="0.69242567"
                           y3="2.45268"
                           yFract="0.55442839"
                           z3="6.32512"
                           zFract="0.37561048"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3821"
                           xFract="0.01628476"
                           y3="4.26999"
                           yFract="0.96523004"
                           z3="0.03852"
                           zFract="0.00228747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15249"
                           xFract="0.63359465"
                           y3="3.60962"
                           yFract="0.81595428"
                           z3="2.23758"
                           zFract="0.13287629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68608"
                           xFract="0.33017491"
                           y3="1.73293"
                           yFract="0.3917287"
                           z3="12.6214"
                           zFract="0.74950832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2230"
                           xFract="0.96847794"
                           y3="2.98631"
                           yFract="0.67505561"
                           z3="14.69206"
                           zFract="0.87247225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.72944"
                           xFract="0.34673326"
                           y3="1.80433"
                           yFract="0.40786867"
                           z3="8.31296"
                           zFract="0.49365623"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80767"
                           xFract="0.52581454"
                           y3="3.25327"
                           yFract="0.73540134"
                           z3="10.60422"
                           zFract="0.62972025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5;s5s6;s7;s8;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s15s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s24;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.628">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36549"
                           xFract="0.94114761"
                           y3="4.22975"
                           yFract="0.95613484"
                           z3="4.33871"
                           zFract="0.25764965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97986"
                           xFract="0.21501258"
                           y3="0.20518"
                           yFract="0.04638112"
                           z3="6.43003"
                           zFract="0.38184044"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57845"
                           xFract="0.54115286"
                           y3="2.05395"
                           yFract="0.46429542"
                           z3="0.0179"
                           zFract="0.00106297"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02022"
                           xFract="0.17305591"
                           y3="1.56615"
                           yFract="0.35402795"
                           z3="2.07785"
                           zFract="0.1233909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99312"
                           xFract="0.83101116"
                           y3="3.90027"
                           yFract="0.88165585"
                           z3="12.45628"
                           zFract="0.73970285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91937"
                           xFract="0.47715346"
                           y3="0.89722"
                           yFract="0.20281686"
                           z3="14.7522"
                           zFract="0.8760436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.11215"
                           xFract="0.86178287"
                           y3="3.96636"
                           yFract="0.89659551"
                           z3="8.5330"
                           zFract="0.50672307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35405"
                           xFract="0.05490068"
                           y3="1.09897"
                           yFract="0.24842192"
                           z3="10.42672"
                           zFract="0.6191796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73505"
                           xFract="0.93673875"
                           y3="1.8186"
                           yFract="0.41109507"
                           z3="4.2214"
                           zFract="0.25068332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.5585"
                           xFract="0.16660373"
                           y3="2.44139"
                           yFract="0.5518757"
                           z3="6.49618"
                           zFract="0.38576869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16928"
                           xFract="0.51098887"
                           y3="4.22782"
                           yFract="0.95569808"
                           z3="0.02195"
                           zFract="0.00130348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57763"
                           xFract="0.10885004"
                           y3="3.69559"
                           yFract="0.83538718"
                           z3="2.44895"
                           zFract="0.14542827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27434"
                           xFract="0.84916788"
                           y3="1.84178"
                           yFract="0.4163348"
                           z3="12.46786"
                           zFract="0.74039051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.68752"
                           xFract="0.48137245"
                           y3="3.06817"
                           yFract="0.69355949"
                           z3="14.64239"
                           zFract="0.86952265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25224"
                           xFract="0.82700611"
                           y3="1.68398"
                           yFract="0.38066413"
                           z3="8.4536"
                           zFract="0.50200798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59432"
                           xFract="0.08208481"
                           y3="3.48769"
                           yFract="0.78839142"
                           z3="10.48073"
                           zFract="0.62238692"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08057"
                           xFract="0.44796925"
                           y3="4.1030"
                           yFract="0.92748248"
                           z3="4.23922"
                           zFract="0.25174154"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42148"
                           xFract="0.67926214"
                           y3="0.08367"
                           yFract="0.01891435"
                           z3="6.47651"
                           zFract="0.38460061"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03179"
                           xFract="0.01153435"
                           y3="1.88916"
                           yFract="0.42704409"
                           z3="16.7573"
                           zFract="0.99511431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.60326"
                           xFract="0.6616183"
                           y3="1.34476"
                           yFract="0.30398336"
                           z3="2.08475"
                           zFract="0.12380065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61519"
                           xFract="0.34302804"
                           y3="4.10051"
                           yFract="0.9269195"
                           z3="12.56975"
                           zFract="0.74644114"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39847"
                           xFract="0.95523131"
                           y3="0.83314"
                           yFract="0.18833214"
                           z3="14.52834"
                           zFract="0.86274991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.48438"
                           xFract="0.35793821"
                           y3="4.00586"
                           yFract="0.90552391"
                           z3="8.45548"
                           zFract="0.50211962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07983"
                           xFract="0.53147042"
                           y3="1.09987"
                           yFract="0.2486259"
                           z3="10.41919"
                           zFract="0.61873244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13645"
                           xFract="0.43377734"
                           y3="1.8695"
                           yFract="0.42260043"
                           z3="3.9863"
                           zFract="0.23672216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13225"
                           xFract="0.6959563"
                           y3="2.46438"
                           yFract="0.55707318"
                           z3="6.33133"
                           zFract="0.37597925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.37782"
                           xFract="0.01703674"
                           y3="4.26923"
                           yFract="0.96505824"
                           z3="0.03087"
                           zFract="0.00183318"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16471"
                           xFract="0.63707985"
                           y3="3.61929"
                           yFract="0.81814019"
                           z3="2.23808"
                           zFract="0.13290598"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68212"
                           xFract="0.32892045"
                           y3="1.72869"
                           yFract="0.39077025"
                           z3="12.60319"
                           zFract="0.74842694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21443"
                           xFract="0.96694265"
                           y3="2.98757"
                           yFract="0.67534043"
                           z3="14.68352"
                           zFract="0.87196511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.73511"
                           xFract="0.34761607"
                           y3="1.80232"
                           yFract="0.40741431"
                           z3="8.32353"
                           zFract="0.49428391"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81664"
                           xFract="0.52659062"
                           y3="3.2446"
                           yFract="0.73344149"
                           z3="10.60049"
                           zFract="0.62949874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5;s5s6;s7;;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s15s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s24;s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.629">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35469"
                           xFract="0.94006979"
                           y3="4.23892"
                           yFract="0.95820771"
                           z3="4.34234"
                           zFract="0.25786521"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97581"
                           xFract="0.2129742"
                           y3="0.19416"
                           yFract="0.04389005"
                           z3="6.42294"
                           zFract="0.38141941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57713"
                           xFract="0.53999816"
                           y3="2.04602"
                           yFract="0.46250284"
                           z3="0.02427"
                           zFract="0.00144125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0193"
                           xFract="0.17311733"
                           y3="1.5651"
                           yFract="0.3537906"
                           z3="2.08129"
                           zFract="0.12359518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98336"
                           xFract="0.82956729"
                           y3="3.9044"
                           yFract="0.88258944"
                           z3="12.46568"
                           zFract="0.74026105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91618"
                           xFract="0.47676067"
                           y3="0.89927"
                           yFract="0.20328026"
                           z3="14.76001"
                           zFract="0.87650738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.12298"
                           xFract="0.8627818"
                           y3="3.95644"
                           yFract="0.8943531"
                           z3="8.5411"
                           zFract="0.50720407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3518"
                           xFract="0.05496025"
                           y3="1.0956"
                           yFract="0.24766013"
                           z3="10.43251"
                           zFract="0.61952343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73826"
                           xFract="0.93663023"
                           y3="1.81208"
                           yFract="0.40962122"
                           z3="4.2158"
                           zFract="0.25035077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.54573"
                           xFract="0.16948115"
                           y3="2.44473"
                           yFract="0.55263071"
                           z3="6.47995"
                           zFract="0.38480489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15963"
                           xFract="0.50878892"
                           y3="4.22507"
                           yFract="0.95507644"
                           z3="0.01995"
                           zFract="0.00118471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58356"
                           xFract="0.10889853"
                           y3="3.70629"
                           yFract="0.83780592"
                           z3="2.43231"
                           zFract="0.14444012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27038"
                           xFract="0.84812365"
                           y3="1.8394"
                           yFract="0.4157968"
                           z3="12.47444"
                           zFract="0.74078126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67332"
                           xFract="0.47949453"
                           y3="3.07615"
                           yFract="0.69536337"
                           z3="14.65008"
                           zFract="0.86997931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25003"
                           xFract="0.8265746"
                           y3="1.68399"
                           yFract="0.38066639"
                           z3="8.46257"
                           zFract="0.50254066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59533"
                           xFract="0.08142821"
                           y3="3.48363"
                           yFract="0.78747366"
                           z3="10.48944"
                           zFract="0.62290416"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07969"
                           xFract="0.44744867"
                           y3="4.09687"
                           yFract="0.9260968"
                           z3="4.24817"
                           zFract="0.25227303"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42304"
                           xFract="0.67799874"
                           y3="0.06979"
                           yFract="0.01577677"
                           z3="6.47435"
                           zFract="0.38447234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03537"
                           xFract="0.0118903"
                           y3="1.89851"
                           yFract="0.42915766"
                           z3="16.75343"
                           zFract="0.9948845"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5976"
                           xFract="0.6606346"
                           y3="1.34586"
                           yFract="0.30423201"
                           z3="2.07963"
                           zFract="0.1234966"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61818"
                           xFract="0.34277613"
                           y3="4.10346"
                           yFract="0.92758634"
                           z3="12.57285"
                           zFract="0.74662523"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41257"
                           xFract="0.95929703"
                           y3="0.84469"
                           yFract="0.19094301"
                           z3="14.52709"
                           zFract="0.86267568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.4808"
                           xFract="0.35766816"
                           y3="3.99727"
                           yFract="0.90358214"
                           z3="8.4483"
                           zFract="0.50169325"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08125"
                           xFract="0.53175518"
                           y3="1.09993"
                           yFract="0.24863946"
                           z3="10.42401"
                           zFract="0.61901867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13228"
                           xFract="0.43378156"
                           y3="1.87676"
                           yFract="0.42424155"
                           z3="3.98291"
                           zFract="0.23652084"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.14334"
                           xFract="0.69939999"
                           y3="2.47564"
                           yFract="0.5596185"
                           z3="6.33693"
                           zFract="0.3763118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.37306"
                           xFract="0.01782956"
                           y3="4.2680"
                           yFract="0.9647802"
                           z3="0.02325"
                           zFract="0.00138068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17711"
                           xFract="0.64062516"
                           y3="3.62918"
                           yFract="0.82037582"
                           z3="2.23748"
                           zFract="0.13287035"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67815"
                           xFract="0.32769795"
                           y3="1.72475"
                           yFract="0.38987961"
                           z3="12.58499"
                           zFract="0.74734615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20592"
                           xFract="0.96554117"
                           y3="2.98991"
                           yFract="0.67586939"
                           z3="14.67505"
                           zFract="0.87146213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74128"
                           xFract="0.34859111"
                           y3="1.80026"
                           yFract="0.40694865"
                           z3="8.33501"
                           zFract="0.49496564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82563"
                           xFract="0.52740905"
                           y3="3.23627"
                           yFract="0.7315585"
                           z3="10.59548"
                           zFract="0.62920123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5;s5s6;s7;;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s15s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.630">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34419"
                           xFract="0.93891168"
                           y3="4.24686"
                           yFract="0.96000255"
                           z3="4.34694"
                           zFract="0.25813838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97094"
                           xFract="0.21088718"
                           y3="0.18413"
                           yFract="0.04162277"
                           z3="6.41524"
                           zFract="0.38096216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57501"
                           xFract="0.53875466"
                           y3="2.03869"
                           yFract="0.4608459"
                           z3="0.03053"
                           zFract="0.00181299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0193"
                           xFract="0.1728992"
                           y3="1.56317"
                           yFract="0.35335433"
                           z3="2.08334"
                           zFract="0.12371691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97369"
                           xFract="0.82822016"
                           y3="3.90923"
                           yFract="0.88368126"
                           z3="12.47622"
                           zFract="0.74088696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91262"
                           xFract="0.47622537"
                           y3="0.9007"
                           yFract="0.20360351"
                           z3="14.76739"
                           zFract="0.87694564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.13347"
                           xFract="0.86369608"
                           y3="3.94636"
                           yFract="0.89207452"
                           z3="8.54854"
                           zFract="0.50764589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35108"
                           xFract="0.05474404"
                           y3="1.09244"
                           yFract="0.24694581"
                           z3="10.43869"
                           zFract="0.61989042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74061"
                           xFract="0.93651046"
                           y3="1.80695"
                           yFract="0.40846159"
                           z3="4.21068"
                           zFract="0.25004672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.53236"
                           xFract="0.17239917"
                           y3="2.44739"
                           yFract="0.553232"
                           z3="6.46248"
                           zFract="0.38376745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14995"
                           xFract="0.50652546"
                           y3="4.22181"
                           yFract="0.95433951"
                           z3="0.01804"
                           zFract="0.00107129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58782"
                           xFract="0.10920725"
                           y3="3.7164"
                           yFract="0.84009128"
                           z3="2.41384"
                           zFract="0.1433433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26665"
                           xFract="0.84706454"
                           y3="1.83649"
                           yFract="0.41513899"
                           z3="12.48106"
                           zFract="0.74117438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65879"
                           xFract="0.47755879"
                           y3="3.08419"
                           yFract="0.6971808"
                           z3="14.65805"
                           zFract="0.8704526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24876"
                           xFract="0.82641301"
                           y3="1.68476"
                           yFract="0.38084045"
                           z3="8.47117"
                           zFract="0.50305136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.59754"
                           xFract="0.08028464"
                           y3="3.47734"
                           yFract="0.7860518"
                           z3="10.49829"
                           zFract="0.62342971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07973"
                           xFract="0.44674122"
                           y3="4.09068"
                           yFract="0.92469755"
                           z3="4.25796"
                           zFract="0.25285439"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42515"
                           xFract="0.6769956"
                           y3="0.05726"
                           yFract="0.01294437"
                           z3="6.47169"
                           zFract="0.38431438"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.03918"
                           xFract="0.01233233"
                           y3="1.90902"
                           yFract="0.43153344"
                           z3="16.74952"
                           zFract="0.9946523"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.59169"
                           xFract="0.65960874"
                           y3="1.34702"
                           yFract="0.30449423"
                           z3="2.07443"
                           zFract="0.1231878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62025"
                           xFract="0.34262294"
                           y3="4.10569"
                           yFract="0.92809044"
                           z3="12.57672"
                           zFract="0.74685505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42723"
                           xFract="0.96343509"
                           y3="0.85591"
                           yFract="0.1934793"
                           z3="14.52628"
                           zFract="0.86262758"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.47693"
                           xFract="0.35738594"
                           y3="3.98807"
                           yFract="0.90150248"
                           z3="8.44148"
                           zFract="0.50128825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08355"
                           xFract="0.53229812"
                           y3="1.10075"
                           yFract="0.24882482"
                           z3="10.42954"
                           zFract="0.61934706"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12927"
                           xFract="0.43403774"
                           y3="1.88424"
                           yFract="0.4259324"
                           z3="3.98199"
                           zFract="0.23646621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.15423"
                           xFract="0.70272993"
                           y3="2.48624"
                           yFract="0.56201463"
                           z3="6.34191"
                           zFract="0.37660753"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36798"
                           xFract="0.01863868"
                           y3="4.26636"
                           yFract="0.96440948"
                           z3="0.01566"
                           zFract="0.00092995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.18948"
                           xFract="0.6441838"
                           y3="3.63924"
                           yFract="0.82264989"
                           z3="2.23579"
                           zFract="0.13276999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67418"
                           xFract="0.32652517"
                           y3="1.72125"
                           yFract="0.38908844"
                           z3="12.56702"
                           zFract="0.74627902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19745"
                           xFract="0.96426732"
                           y3="2.99331"
                           yFract="0.67663796"
                           z3="14.66667"
                           zFract="0.87096449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.74785"
                           xFract="0.34963428"
                           y3="1.79811"
                           yFract="0.40646264"
                           z3="8.34718"
                           zFract="0.49568834"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83457"
                           xFract="0.52826855"
                           y3="3.22839"
                           yFract="0.72977723"
                           z3="10.58924"
                           zFract="0.62883068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5;s5s6;s7;;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.631">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33423"
                           xFract="0.93770557"
                           y3="4.25344"
                           yFract="0.96148995"
                           z3="4.35235"
                           zFract="0.25845964"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96534"
                           xFract="0.20878724"
                           y3="0.17525"
                           yFract="0.03961545"
                           z3="6.40707"
                           zFract="0.38047699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.57206"
                           xFract="0.53742893"
                           y3="2.03207"
                           yFract="0.45934945"
                           z3="0.03664"
                           zFract="0.00217583"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02025"
                           xFract="0.17240918"
                           y3="1.56048"
                           yFract="0.35274625"
                           z3="2.08394"
                           zFract="0.12375254"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96409"
                           xFract="0.82695341"
                           y3="3.91465"
                           yFract="0.88490644"
                           z3="12.4878"
                           zFract="0.74157463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90871"
                           xFract="0.47555487"
                           y3="0.90154"
                           yFract="0.20379339"
                           z3="14.77428"
                           zFract="0.87735479"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.14354"
                           xFract="0.86452474"
                           y3="3.93625"
                           yFract="0.88978916"
                           z3="8.55524"
                           zFract="0.50804376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35195"
                           xFract="0.05423465"
                           y3="1.08944"
                           yFract="0.24626766"
                           z3="10.44515"
                           zFract="0.62027404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74195"
                           xFract="0.9363659"
                           y3="1.80335"
                           yFract="0.40764781"
                           z3="4.20597"
                           zFract="0.24976702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.51841"
                           xFract="0.17533354"
                           y3="2.44919"
                           yFract="0.5536389"
                           z3="6.44399"
                           zFract="0.38266944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14038"
                           xFract="0.50422815"
                           y3="4.21806"
                           yFract="0.95349182"
                           z3="0.01631"
                           zFract="0.00096855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5903"
                           xFract="0.10979323"
                           y3="3.72588"
                           yFract="0.84223423"
                           z3="2.39382"
                           zFract="0.14215444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26311"
                           xFract="0.84598725"
                           y3="1.83309"
                           yFract="0.41437042"
                           z3="12.4877"
                           zFract="0.74156869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64405"
                           xFract="0.47558533"
                           y3="3.09226"
                           yFract="0.69900502"
                           z3="14.66621"
                           zFract="0.87093717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24854"
                           xFract="0.82653044"
                           y3="1.68618"
                           yFract="0.38116144"
                           z3="8.47927"
                           zFract="0.50353237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60079"
                           xFract="0.07869447"
                           y3="3.4689"
                           yFract="0.78414394"
                           z3="10.50724"
                           zFract="0.62396119"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08081"
                           xFract="0.44582339"
                           y3="4.08443"
                           yFract="0.92328473"
                           z3="4.26837"
                           zFract="0.25347258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42783"
                           xFract="0.67627584"
                           y3="0.04625"
                           yFract="0.01045556"
                           z3="6.46865"
                           zFract="0.38413385"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04321"
                           xFract="0.01284771"
                           y3="1.92056"
                           yFract="0.43414205"
                           z3="16.74559"
                           zFract="0.99441893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.58558"
                           xFract="0.65855051"
                           y3="1.34824"
                           yFract="0.30477001"
                           z3="2.06923"
                           zFract="0.12287901"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62143"
                           xFract="0.34255808"
                           y3="4.10716"
                           yFract="0.92842273"
                           z3="12.58137"
                           zFract="0.74713118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44231"
                           xFract="0.96761467"
                           y3="0.86677"
                           yFract="0.1959342"
                           z3="14.52596"
                           zFract="0.86260858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.4728"
                           xFract="0.35709245"
                           y3="3.97832"
                           yFract="0.8992985"
                           z3="8.43513"
                           zFract="0.50091116"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08671"
                           xFract="0.53307724"
                           y3="1.10217"
                           yFract="0.24914581"
                           z3="10.43575"
                           zFract="0.61971584"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12749"
                           xFract="0.43455166"
                           y3="1.89187"
                           yFract="0.42765716"
                           z3="3.98356"
                           zFract="0.23655944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.16491"
                           xFract="0.70592044"
                           y3="2.49597"
                           yFract="0.5642141"
                           z3="6.34629"
                           zFract="0.37686763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.36271"
                           xFract="0.01944544"
                           y3="4.26437"
                           yFract="0.96395964"
                           z3="0.00808"
                           zFract="0.00047982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.20161"
                           xFract="0.64770563"
                           y3="3.64939"
                           yFract="0.82494429"
                           z3="2.23301"
                           zFract="0.13260491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67024"
                           xFract="0.32541479"
                           y3="1.71825"
                           yFract="0.38841029"
                           z3="12.54951"
                           zFract="0.74523921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1890"
                           xFract="0.96311607"
                           y3="2.99776"
                           yFract="0.67764388"
                           z3="14.65842"
                           zFract="0.87047457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7547"
                           xFract="0.35071644"
                           y3="1.79582"
                           yFract="0.40594499"
                           z3="8.35983"
                           zFract="0.49643955"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8434"
                           xFract="0.52916868"
                           y3="3.22106"
                           yFract="0.72812029"
                           z3="10.58187"
                           zFract="0.62839302"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;;s5;s5s6;s7;s8;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s11s12;s1s4s11s17s25;s5s6s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.632">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32499"
                           xFract="0.93647087"
                           y3="4.25852"
                           yFract="0.96263828"
                           z3="4.35834"
                           zFract="0.25881535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95917"
                           xFract="0.20671925"
                           y3="0.16764"
                           yFract="0.03789521"
                           z3="6.39858"
                           zFract="0.37997282"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.56822"
                           xFract="0.53601826"
                           y3="2.02624"
                           yFract="0.45803158"
                           z3="0.04253"
                           zFract="0.0025256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02213"
                           xFract="0.17166703"
                           y3="1.55717"
                           yFract="0.35199803"
                           z3="2.08307"
                           zFract="0.12370088"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95457"
                           xFract="0.82575997"
                           y3="3.92058"
                           yFract="0.88624692"
                           z3="12.50031"
                           zFract="0.74231752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90452"
                           xFract="0.47477305"
                           y3="0.90188"
                           yFract="0.20387025"
                           z3="14.78062"
                           zFract="0.87773129"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.15315"
                           xFract="0.86527353"
                           y3="3.92623"
                           yFract="0.88752414"
                           z3="8.56113"
                           zFract="0.50839354"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35441"
                           xFract="0.0534253"
                           y3="1.08654"
                           yFract="0.24561212"
                           z3="10.4518"
                           zFract="0.62066895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74219"
                           xFract="0.93619135"
                           y3="1.80139"
                           yFract="0.40720475"
                           z3="4.20162"
                           zFract="0.2495087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.50388"
                           xFract="0.17827068"
                           y3="2.45001"
                           yFract="0.55382426"
                           z3="6.42464"
                           zFract="0.38152036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13104"
                           xFract="0.50192726"
                           y3="4.21388"
                           yFract="0.95254693"
                           z3="0.01482"
                           zFract="0.00088007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59087"
                           xFract="0.11067853"
                           y3="3.7347"
                           yFract="0.84422799"
                           z3="2.37255"
                           zFract="0.14089134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25977"
                           xFract="0.84490051"
                           y3="1.82926"
                           yFract="0.41350465"
                           z3="12.49435"
                           zFract="0.74196359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62921"
                           xFract="0.47358778"
                           y3="3.10029"
                           yFract="0.7008202"
                           z3="14.67446"
                           zFract="0.87142709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24946"
                           xFract="0.82693433"
                           y3="1.68816"
                           yFract="0.38160902"
                           z3="8.48675"
                           zFract="0.50397656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60495"
                           xFract="0.07669785"
                           y3="3.45844"
                           yFract="0.78177946"
                           z3="10.51624"
                           zFract="0.62449565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08305"
                           xFract="0.44467734"
                           y3="4.07817"
                           yFract="0.92186966"
                           z3="4.2792"
                           zFract="0.25411571"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43103"
                           xFract="0.6758489"
                           y3="0.03693"
                           yFract="0.00834878"
                           z3="6.46538"
                           zFract="0.38393967"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.04742"
                           xFract="0.01342618"
                           y3="1.93297"
                           yFract="0.43694733"
                           z3="16.74168"
                           zFract="0.99418673"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.57937"
                           xFract="0.65747948"
                           y3="1.34952"
                           yFract="0.30505935"
                           z3="2.06414"
                           zFract="0.12257674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62174"
                           xFract="0.34257538"
                           y3="4.10785"
                           yFract="0.9285787"
                           z3="12.58675"
                           zFract="0.74745067"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45768"
                           xFract="0.97180808"
                           y3="0.87725"
                           yFract="0.19830321"
                           z3="14.52615"
                           zFract="0.86261986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.46845"
                           xFract="0.3567923"
                           y3="3.96813"
                           yFract="0.89699505"
                           z3="8.42932"
                           zFract="0.50056614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0907"
                           xFract="0.53406404"
                           y3="1.10399"
                           yFract="0.24955723"
                           z3="10.44259"
                           zFract="0.62012202"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12698"
                           xFract="0.43532776"
                           y3="1.89962"
                           yFract="0.42940905"
                           z3="3.98757"
                           zFract="0.23679757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.17537"
                           xFract="0.70894693"
                           y3="2.50463"
                           yFract="0.56617169"
                           z3="6.35008"
                           zFract="0.3770927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35742"
                           xFract="0.02022221"
                           y3="4.26208"
                           yFract="0.96344199"
                           z3="0.00049"
                           zFract="0.0000291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21328"
                           xFract="0.65113967"
                           y3="3.65956"
                           yFract="0.82724322"
                           z3="2.22919"
                           zFract="0.13237806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6664"
                           xFract="0.32439066"
                           y3="1.71584"
                           yFract="0.38786551"
                           z3="12.53268"
                           zFract="0.74423978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18056"
                           xFract="0.96207867"
                           y3="3.0032"
                           yFract="0.67887358"
                           z3="14.65035"
                           zFract="0.86999534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.76175"
                           xFract="0.35181854"
                           y3="1.79336"
                           yFract="0.40538891"
                           z3="8.37276"
                           zFract="0.49720738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85204"
                           xFract="0.53010508"
                           y3="3.21438"
                           yFract="0.72661028"
                           z3="10.57345"
                           zFract="0.627893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;;s5;s5s6;s7;s8;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s11s12;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.633">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31666"
                           xFract="0.935238"
                           y3="4.26204"
                           yFract="0.96343398"
                           z3="4.36469"
                           zFract="0.25919244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95255"
                           xFract="0.20471914"
                           y3="0.16141"
                           yFract="0.03648692"
                           z3="6.38994"
                           zFract="0.37945974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.56349"
                           xFract="0.53453282"
                           y3="2.02129"
                           yFract="0.45691263"
                           z3="0.04813"
                           zFract="0.00285815"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02492"
                           xFract="0.17069248"
                           y3="1.55338"
                           yFract="0.3511413"
                           z3="2.08079"
                           zFract="0.12356549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94512"
                           xFract="0.82462318"
                           y3="3.92689"
                           yFract="0.88767329"
                           z3="12.5136"
                           zFract="0.74310673"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90009"
                           xFract="0.47389451"
                           y3="0.90178"
                           yFract="0.20384764"
                           z3="14.78635"
                           zFract="0.87807156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.16223"
                           xFract="0.86594569"
                           y3="3.91645"
                           yFract="0.88531338"
                           z3="8.56616"
                           zFract="0.50869224"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.35844"
                           xFract="0.05231425"
                           y3="1.08369"
                           yFract="0.24496787"
                           z3="10.45853"
                           zFract="0.6210686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74124"
                           xFract="0.93597599"
                           y3="1.80113"
                           yFract="0.40714598"
                           z3="4.19759"
                           zFract="0.24926939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.4888"
                           xFract="0.18119343"
                           y3="2.44975"
                           yFract="0.55376549"
                           z3="6.40465"
                           zFract="0.38033328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12206"
                           xFract="0.4996539"
                           y3="4.20932"
                           yFract="0.95151614"
                           z3="0.01366"
                           zFract="0.00081118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58942"
                           xFract="0.11187902"
                           y3="3.74281"
                           yFract="0.84606126"
                           z3="2.3503"
                           zFract="0.13957005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2566"
                           xFract="0.84380523"
                           y3="1.82506"
                           yFract="0.41255524"
                           z3="12.50101"
                           zFract="0.74235909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6144"
                           xFract="0.47158818"
                           y3="3.10825"
                           yFract="0.70261955"
                           z3="14.68274"
                           zFract="0.87191879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2516"
                           xFract="0.82762792"
                           y3="1.69059"
                           yFract="0.38215832"
                           z3="8.49353"
                           zFract="0.50437918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.60987"
                           xFract="0.07434108"
                           y3="3.44611"
                           yFract="0.77899226"
                           z3="10.52528"
                           zFract="0.62503248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08654"
                           xFract="0.44328771"
                           y3="4.07192"
                           yFract="0.92045685"
                           z3="4.29022"
                           zFract="0.25477012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43471"
                           xFract="0.67572501"
                           y3="0.02946"
                           yFract="0.00666019"
                           z3="6.46199"
                           zFract="0.38373835"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0518"
                           xFract="0.01405275"
                           y3="1.9461"
                           yFract="0.43991536"
                           z3="16.73781"
                           zFract="0.99395692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5731"
                           xFract="0.65640349"
                           y3="1.35086"
                           yFract="0.30536226"
                           z3="2.05925"
                           zFract="0.12228636"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62122"
                           xFract="0.34266249"
                           y3="4.10772"
                           yFract="0.92854932"
                           z3="12.59284"
                           zFract="0.74781231"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47322"
                           xFract="0.97598956"
                           y3="0.88733"
                           yFract="0.20058179"
                           z3="14.52689"
                           zFract="0.8626638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.46389"
                           xFract="0.35649031"
                           y3="3.95756"
                           yFract="0.89460571"
                           z3="8.42413"
                           zFract="0.50025794"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09547"
                           xFract="0.53522954"
                           y3="1.10604"
                           yFract="0.25002063"
                           z3="10.4500"
                           zFract="0.62056206"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12772"
                           xFract="0.43635422"
                           y3="1.90742"
                           yFract="0.43117224"
                           z3="3.99391"
                           zFract="0.23717407"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1856"
                           xFract="0.71178486"
                           y3="2.51202"
                           yFract="0.5678422"
                           z3="6.3533"
                           zFract="0.37728392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35224"
                           xFract="0.02095258"
                           y3="4.25957"
                           yFract="0.9628746"
                           z3="16.83243"
                           zFract="0.99957583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.22429"
                           xFract="0.65443659"
                           y3="3.66966"
                           yFract="0.82952633"
                           z3="2.2244"
                           zFract="0.13209361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66268"
                           xFract="0.32346349"
                           y3="1.71408"
                           yFract="0.38746766"
                           z3="12.51671"
                           zFract="0.74329142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17211"
                           xFract="0.96114556"
                           y3="3.00958"
                           yFract="0.68031578"
                           z3="14.64248"
                           zFract="0.86952799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.7689"
                           xFract="0.35291422"
                           y3="1.79067"
                           yFract="0.40478084"
                           z3="8.38576"
                           zFract="0.49797938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86042"
                           xFract="0.53107761"
                           y3="3.20847"
                           yFract="0.72527432"
                           z3="10.56411"
                           zFract="0.62733836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;;s5;s5s6;s7;s8;s1s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.634">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30937"
                           xFract="0.93402223"
                           y3="4.26391"
                           yFract="0.96385669"
                           z3="4.37117"
                           zFract="0.25957725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.94568"
                           xFract="0.20283623"
                           y3="0.15665"
                           yFract="0.03541092"
                           z3="6.38131"
                           zFract="0.37894726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.55784"
                           xFract="0.53297465"
                           y3="2.01729"
                           yFract="0.45600843"
                           z3="0.05338"
                           zFract="0.00316991"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.02855"
                           xFract="0.16951506"
                           y3="1.54925"
                           yFract="0.35020771"
                           z3="2.07718"
                           zFract="0.12335111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93576"
                           xFract="0.82353566"
                           y3="3.93348"
                           yFract="0.88916296"
                           z3="12.52753"
                           zFract="0.74393395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89551"
                           xFract="0.47294591"
                           y3="0.90132"
                           yFract="0.20374366"
                           z3="14.79143"
                           zFract="0.87837323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17075"
                           xFract="0.86654891"
                           y3="3.90703"
                           yFract="0.88318399"
                           z3="8.57026"
                           zFract="0.50893571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.36402"
                           xFract="0.0508975"
                           y3="1.08082"
                           yFract="0.24431911"
                           z3="10.46524"
                           zFract="0.62146707"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73904"
                           xFract="0.93571145"
                           y3="1.8026"
                           yFract="0.40747827"
                           z3="4.19379"
                           zFract="0.24904373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.4732"
                           xFract="0.18408799"
                           y3="2.44834"
                           yFract="0.55344676"
                           z3="6.38421"
                           zFract="0.37911947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11354"
                           xFract="0.49743555"
                           y3="4.20445"
                           yFract="0.95041528"
                           z3="0.0129"
                           zFract="0.00076605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58588"
                           xFract="0.11340276"
                           y3="3.75016"
                           yFract="0.84772272"
                           z3="2.32733"
                           zFract="0.138206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25358"
                           xFract="0.84270315"
                           y3="1.82054"
                           yFract="0.4115335"
                           z3="12.50769"
                           zFract="0.74275577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59974"
                           xFract="0.46960325"
                           y3="3.11608"
                           yFract="0.70438952"
                           z3="14.69095"
                           zFract="0.87240633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25501"
                           xFract="0.82860743"
                           y3="1.69335"
                           yFract="0.38278222"
                           z3="8.49951"
                           zFract="0.5047343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.61541"
                           xFract="0.07167193"
                           y3="3.43209"
                           yFract="0.77582304"
                           z3="10.53431"
                           zFract="0.62556872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09132"
                           xFract="0.44165459"
                           y3="4.06575"
                           yFract="0.91906212"
                           z3="4.30121"
                           zFract="0.25542275"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43883"
                           xFract="0.67590993"
                           y3="0.02396"
                           yFract="0.00541691"
                           z3="6.45863"
                           zFract="0.38353882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.05634"
                           xFract="0.01471016"
                           y3="1.95978"
                           yFract="0.44300772"
                           z3="16.73401"
                           zFract="0.99373126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56685"
                           xFract="0.65533819"
                           y3="1.35226"
                           yFract="0.30567872"
                           z3="2.05466"
                           zFract="0.12201378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61994"
                           xFract="0.34280682"
                           y3="4.10678"
                           yFract="0.92833683"
                           z3="12.59955"
                           zFract="0.74821078"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48878"
                           xFract="0.98012974"
                           y3="0.89701"
                           yFract="0.20276996"
                           z3="14.52819"
                           zFract="0.862741"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.45917"
                           xFract="0.35618687"
                           y3="3.9467"
                           yFract="0.89215081"
                           z3="8.41961"
                           zFract="0.49998952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10095"
                           xFract="0.53653517"
                           y3="1.1081"
                           yFract="0.25048629"
                           z3="10.4579"
                           zFract="0.62103119"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12967"
                           xFract="0.43761643"
                           y3="1.91521"
                           yFract="0.43293317"
                           z3="4.00245"
                           zFract="0.23768121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.19561"
                           xFract="0.71441923"
                           y3="2.51799"
                           yFract="0.56919172"
                           z3="6.35599"
                           zFract="0.37744366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34735"
                           xFract="0.02161035"
                           y3="4.25692"
                           yFract="0.96227557"
                           z3="16.82474"
                           zFract="0.99911916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23446"
                           xFract="0.65755099"
                           y3="3.6796"
                           yFract="0.83177327"
                           z3="2.21871"
                           zFract="0.13175572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65915"
                           xFract="0.32265489"
                           y3="1.71304"
                           yFract="0.38723257"
                           z3="12.5018"
                           zFract="0.742406"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16363"
                           xFract="0.96030491"
                           y3="3.01683"
                           yFract="0.68195464"
                           z3="14.63486"
                           zFract="0.86907549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.77608"
                           xFract="0.35398526"
                           y3="1.78771"
                           yFract="0.40411173"
                           z3="8.39866"
                           zFract="0.49874543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86848"
                           xFract="0.5320847"
                           y3="3.20342"
                           yFract="0.72413277"
                           z3="10.5540"
                           zFract="0.62673799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.635">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30319"
                           xFract="0.93283953"
                           y3="4.26415"
                           yFract="0.96391094"
                           z3="4.37755"
                           zFract="0.25995612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93872"
                           xFract="0.20110864"
                           y3="0.15342"
                           yFract="0.03468077"
                           z3="6.37288"
                           zFract="0.37844665"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.55127"
                           xFract="0.53135053"
                           y3="2.0143"
                           yFract="0.45533254"
                           z3="0.05821"
                           zFract="0.00345674"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03294"
                           xFract="0.16816513"
                           y3="1.54491"
                           yFract="0.34922665"
                           z3="2.07239"
                           zFract="0.12306666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92651"
                           xFract="0.82248549"
                           y3="3.94021"
                           yFract="0.89068427"
                           z3="12.54193"
                           zFract="0.74478908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89084"
                           xFract="0.47194918"
                           y3="0.90059"
                           yFract="0.20357864"
                           z3="14.79584"
                           zFract="0.87863511"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.17867"
                           xFract="0.86709118"
                           y3="3.89811"
                           yFract="0.88116763"
                           z3="8.5734"
                           zFract="0.50912218"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37108"
                           xFract="0.04917971"
                           y3="1.07785"
                           yFract="0.24364774"
                           z3="10.47182"
                           zFract="0.62185781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73555"
                           xFract="0.93538652"
                           y3="1.80577"
                           yFract="0.40819485"
                           z3="4.19016"
                           zFract="0.24882816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.45712"
                           xFract="0.18694089"
                           y3="2.44573"
                           yFract="0.55285678"
                           z3="6.36352"
                           zFract="0.37789082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10561"
                           xFract="0.49530896"
                           y3="4.19937"
                           yFract="0.94926694"
                           z3="0.0126"
                           zFract="0.00074824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.58019"
                           xFract="0.11525811"
                           y3="3.75672"
                           yFract="0.84920561"
                           z3="2.30389"
                           zFract="0.13681404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2507"
                           xFract="0.84160021"
                           y3="1.81577"
                           yFract="0.41045524"
                           z3="12.5144"
                           zFract="0.74315424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58537"
                           xFract="0.46765589"
                           y3="3.12374"
                           yFract="0.70612106"
                           z3="14.69903"
                           zFract="0.87288615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25971"
                           xFract="0.82986321"
                           y3="1.69632"
                           yFract="0.38345359"
                           z3="8.50464"
                           zFract="0.50503894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62142"
                           xFract="0.06874237"
                           y3="3.41658"
                           yFract="0.77231701"
                           z3="10.54332"
                           zFract="0.62610377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09741"
                           xFract="0.43977971"
                           y3="4.05971"
                           yFract="0.91769678"
                           z3="4.31199"
                           zFract="0.25606291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44334"
                           xFract="0.67640628"
                           y3="0.02054"
                           yFract="0.00464382"
                           z3="6.45541"
                           zFract="0.38334761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06104"
                           xFract="0.01538033"
                           y3="1.97385"
                           yFract="0.44618824"
                           z3="16.73028"
                           zFract="0.99350976"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.56067"
                           xFract="0.65429338"
                           y3="1.35372"
                           yFract="0.30600876"
                           z3="2.05048"
                           zFract="0.12176556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61797"
                           xFract="0.34299243"
                           y3="4.10501"
                           yFract="0.92793672"
                           z3="12.60683"
                           zFract="0.7486431"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50419"
                           xFract="0.98419196"
                           y3="0.90626"
                           yFract="0.20486092"
                           z3="14.53009"
                           zFract="0.86285383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.45431"
                           xFract="0.35589049"
                           y3="3.93566"
                           yFract="0.88965522"
                           z3="8.41575"
                           zFract="0.4997603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10706"
                           xFract="0.53794378"
                           y3="1.10998"
                           yFract="0.25091127"
                           z3="10.46624"
                           zFract="0.62152645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13273"
                           xFract="0.43908915"
                           y3="1.92294"
                           yFract="0.43468053"
                           z3="4.01298"
                           zFract="0.23830652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.20539"
                           xFract="0.71682999"
                           y3="2.52238"
                           yFract="0.57018408"
                           z3="6.35816"
                           zFract="0.37757252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34288"
                           xFract="0.02217799"
                           y3="4.2542"
                           yFract="0.96166072"
                           z3="16.81699"
                           zFract="0.99865894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.24363"
                           xFract="0.66043911"
                           y3="3.68927"
                           yFract="0.83395917"
                           z3="2.21222"
                           zFract="0.13137032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65586"
                           xFract="0.32198031"
                           y3="1.71277"
                           yFract="0.38717153"
                           z3="12.48812"
                           zFract="0.74159363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15513"
                           xFract="0.95954963"
                           y3="3.02487"
                           yFract="0.68377208"
                           z3="14.62754"
                           zFract="0.8686408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.78323"
                           xFract="0.35501312"
                           y3="1.78442"
                           yFract="0.40336803"
                           z3="8.41128"
                           zFract="0.49949485"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87615"
                           xFract="0.53311942"
                           y3="3.19929"
                           yFract="0.72319919"
                           z3="10.54326"
                           zFract="0.6261002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s2s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.636">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29817"
                           xFract="0.93170081"
                           y3="4.26277"
                           yFract="0.96359899"
                           z3="4.38358"
                           zFract="0.2603142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93188"
                           xFract="0.19958199"
                           y3="0.15176"
                           yFract="0.03430553"
                           z3="6.36481"
                           zFract="0.37796742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.54379"
                           xFract="0.52966355"
                           y3="2.01233"
                           yFract="0.45488722"
                           z3="0.06254"
                           zFract="0.00371387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.03798"
                           xFract="0.16668003"
                           y3="1.5405"
                           yFract="0.34822977"
                           z3="2.06658"
                           zFract="0.12272164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91737"
                           xFract="0.82146138"
                           y3="3.94698"
                           yFract="0.89221463"
                           z3="12.55663"
                           zFract="0.74566202"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88616"
                           xFract="0.47093128"
                           y3="0.89969"
                           yFract="0.2033752"
                           z3="14.79955"
                           zFract="0.87885542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.18597"
                           xFract="0.86758216"
                           y3="3.88981"
                           yFract="0.87929141"
                           z3="8.57552"
                           zFract="0.50924807"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37953"
                           xFract="0.04717286"
                           y3="1.07473"
                           yFract="0.24294246"
                           z3="10.47816"
                           zFract="0.62223431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7308"
                           xFract="0.93500029"
                           y3="1.81058"
                           yFract="0.40928214"
                           z3="4.18664"
                           zFract="0.24861913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.44063"
                           xFract="0.18973956"
                           y3="2.44193"
                           yFract="0.55199779"
                           z3="6.34276"
                           zFract="0.37665801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09836"
                           xFract="0.49330194"
                           y3="4.19417"
                           yFract="0.94809148"
                           z3="0.01282"
                           zFract="0.0007613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57235"
                           xFract="0.11743828"
                           y3="3.76243"
                           yFract="0.85049636"
                           z3="2.2802"
                           zFract="0.13540723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24796"
                           xFract="0.84050321"
                           y3="1.81081"
                           yFract="0.40933403"
                           z3="12.52116"
                           zFract="0.74355567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5714"
                           xFract="0.46576196"
                           y3="3.13118"
                           yFract="0.70780287"
                           z3="14.70692"
                           zFract="0.87335469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26571"
                           xFract="0.83138365"
                           y3="1.69938"
                           yFract="0.3841453"
                           z3="8.50885"
                           zFract="0.50528894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.62776"
                           xFract="0.06560692"
                           y3="3.39982"
                           yFract="0.76852841"
                           z3="10.55228"
                           zFract="0.62663585"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10482"
                           xFract="0.4376679"
                           y3="4.05386"
                           yFract="0.91637439"
                           z3="4.32234"
                           zFract="0.25667753"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44817"
                           xFract="0.67720828"
                           y3="0.01927"
                           yFract="0.00435674"
                           z3="6.45245"
                           zFract="0.38317183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.06591"
                           xFract="0.01604322"
                           y3="1.98815"
                           yFract="0.44942076"
                           z3="16.72665"
                           zFract="0.99329419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.55461"
                           xFract="0.65328224"
                           y3="1.35527"
                           yFract="0.30635913"
                           z3="2.04679"
                           zFract="0.12154643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61541"
                           xFract="0.34320085"
                           y3="4.10242"
                           yFract="0.92735125"
                           z3="12.61459"
                           zFract="0.74910392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51932"
                           xFract="0.98815528"
                           y3="0.91512"
                           yFract="0.20686373"
                           z3="14.53262"
                           zFract="0.86300407"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.44934"
                           xFract="0.35560434"
                           y3="3.92452"
                           yFract="0.88713702"
                           z3="8.41258"
                           zFract="0.49957205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11368"
                           xFract="0.53941154"
                           y3="1.1115"
                           yFract="0.25125486"
                           z3="10.47494"
                           zFract="0.62204309"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13681"
                           xFract="0.44074348"
                           y3="1.93051"
                           yFract="0.43639173"
                           z3="4.02529"
                           zFract="0.23903754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.21494"
                           xFract="0.71900584"
                           y3="2.52509"
                           yFract="0.57079668"
                           z3="6.35985"
                           zFract="0.37767288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3390"
                           xFract="0.02263013"
                           y3="4.25148"
                           yFract="0.96104586"
                           z3="16.80914"
                           zFract="0.99819277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2517"
                           xFract="0.66307232"
                           y3="3.69859"
                           yFract="0.83606596"
                           z3="2.20503"
                           zFract="0.13094334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65285"
                           xFract="0.3214487"
                           y3="1.71328"
                           yFract="0.38728682"
                           z3="12.47582"
                           zFract="0.74086321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14659"
                           xFract="0.95886225"
                           y3="3.03358"
                           yFract="0.68574097"
                           z3="14.62056"
                           zFract="0.8682263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79028"
                           xFract="0.35597733"
                           y3="1.78074"
                           yFract="0.40253617"
                           z3="8.42346"
                           zFract="0.50021815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88334"
                           xFract="0.53417433"
                           y3="3.19617"
                           yFract="0.72249392"
                           z3="10.53207"
                           zFract="0.6254357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.637">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29431"
                           xFract="0.930614"
                           y3="4.25984"
                           yFract="0.96293666"
                           z3="4.38903"
                           zFract="0.26063785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92534"
                           xFract="0.19829151"
                           y3="0.15167"
                           yFract="0.03428518"
                           z3="6.3573"
                           zFract="0.37752145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.53541"
                           xFract="0.52792018"
                           y3="2.01142"
                           yFract="0.45468151"
                           z3="0.06632"
                           zFract="0.00393834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04357"
                           xFract="0.16509179"
                           y3="1.53613"
                           yFract="0.34724193"
                           z3="2.05995"
                           zFract="0.12232792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90838"
                           xFract="0.82045872"
                           y3="3.95368"
                           yFract="0.89372916"
                           z3="12.57146"
                           zFract="0.74654269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88156"
                           xFract="0.46992"
                           y3="0.89871"
                           yFract="0.20315367"
                           z3="14.80256"
                           zFract="0.87903417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19265"
                           xFract="0.86803427"
                           y3="3.88224"
                           yFract="0.87758022"
                           z3="8.5766"
                           zFract="0.5093122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38926"
                           xFract="0.04488944"
                           y3="1.07138"
                           yFract="0.24218519"
                           z3="10.48418"
                           zFract="0.6225918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72482"
                           xFract="0.93454507"
                           y3="1.81691"
                           yFract="0.41071304"
                           z3="4.18316"
                           zFract="0.24841248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.42378"
                           xFract="0.19247646"
                           y3="2.43696"
                           yFract="0.55087433"
                           z3="6.32211"
                           zFract="0.37543173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09188"
                           xFract="0.49144565"
                           y3="4.18897"
                           yFract="0.94691602"
                           z3="0.01361"
                           zFract="0.00080822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56239"
                           xFract="0.11993175"
                           y3="3.76724"
                           yFract="0.85158366"
                           z3="2.25647"
                           zFract="0.13399805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24533"
                           xFract="0.83941306"
                           y3="1.80572"
                           yFract="0.40818344"
                           z3="12.52801"
                           zFract="0.74396245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55796"
                           xFract="0.46394353"
                           y3="3.13837"
                           yFract="0.70942816"
                           z3="14.71456"
                           zFract="0.87380838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27299"
                           xFract="0.83314903"
                           y3="1.70239"
                           yFract="0.38482571"
                           z3="8.51212"
                           zFract="0.50548313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.63431"
                           xFract="0.06231281"
                           y3="3.38202"
                           yFract="0.76450472"
                           z3="10.56118"
                           zFract="0.62716436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.1135"
                           xFract="0.43534024"
                           y3="4.0483"
                           yFract="0.91511755"
                           z3="4.33209"
                           zFract="0.25725652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45327"
                           xFract="0.67830728"
                           y3="0.02016"
                           yFract="0.00455793"
                           z3="6.44985"
                           zFract="0.38301743"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.07094"
                           xFract="0.01668156"
                           y3="2.00251"
                           yFract="0.45266683"
                           z3="16.72312"
                           zFract="0.99308457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54872"
                           xFract="0.65231567"
                           y3="1.35692"
                           yFract="0.30673211"
                           z3="2.04367"
                           zFract="0.12136115"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61235"
                           xFract="0.34341786"
                           y3="4.09904"
                           yFract="0.92658721"
                           z3="12.62274"
                           zFract="0.74958789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5340"
                           xFract="0.9919853"
                           y3="0.92358"
                           yFract="0.20877611"
                           z3="14.53577"
                           zFract="0.86319113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.4443"
                           xFract="0.3553319"
                           y3="3.91338"
                           yFract="0.88461883"
                           z3="8.41007"
                           zFract="0.499423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12072"
                           xFract="0.54090049"
                           y3="1.11248"
                           yFract="0.2514764"
                           z3="10.4839"
                           zFract="0.62257517"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14176"
                           xFract="0.44254438"
                           y3="1.93787"
                           yFract="0.43805546"
                           z3="4.03913"
                           zFract="0.23985941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.22426"
                           xFract="0.72093774"
                           y3="2.52604"
                           yFract="0.57101143"
                           z3="6.36112"
                           zFract="0.3777483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33584"
                           xFract="0.02295262"
                           y3="4.24886"
                           yFract="0.96045361"
                           z3="16.80119"
                           zFract="0.99772067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25859"
                           xFract="0.66542368"
                           y3="3.70746"
                           yFract="0.83807102"
                           z3="2.19727"
                           zFract="0.13048253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65018"
                           xFract="0.3210752"
                           y3="1.7146"
                           yFract="0.3875852"
                           z3="12.46503"
                           zFract="0.74022246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13802"
                           xFract="0.95823342"
                           y3="3.04286"
                           yFract="0.68783871"
                           z3="14.61395"
                           zFract="0.86783377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.79719"
                           xFract="0.35686327"
                           y3="1.77661"
                           yFract="0.40160258"
                           z3="8.43507"
                           zFract="0.5009076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8900"
                           xFract="0.5352419"
                           y3="3.19408"
                           yFract="0.72202147"
                           z3="10.52059"
                           zFract="0.62475397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.638">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29156"
                           xFract="0.92958172"
                           y3="4.25547"
                           yFract="0.96194882"
                           z3="4.39367"
                           zFract="0.26091339"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91928"
                           xFract="0.19727245"
                           y3="0.15315"
                           yFract="0.03461974"
                           z3="6.35049"
                           zFract="0.37711705"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.52619"
                           xFract="0.52613219"
                           y3="2.01157"
                           yFract="0.45471542"
                           z3="0.06949"
                           zFract="0.00412659"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04959"
                           xFract="0.16343858"
                           y3="1.53193"
                           yFract="0.34629252"
                           z3="2.0527"
                           zFract="0.12189739"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89957"
                           xFract="0.81947096"
                           y3="3.9602"
                           yFract="0.895203"
                           z3="12.58623"
                           zFract="0.74741979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87713"
                           xFract="0.46894313"
                           y3="0.89774"
                           yFract="0.2029344"
                           z3="14.80487"
                           zFract="0.87917135"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.19871"
                           xFract="0.86845994"
                           y3="3.87551"
                           yFract="0.8760589"
                           z3="8.57663"
                           zFract="0.50931399"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40013"
                           xFract="0.04235119"
                           y3="1.06775"
                           yFract="0.24136463"
                           z3="10.48979"
                           zFract="0.62292494"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71768"
                           xFract="0.93401873"
                           y3="1.82462"
                           yFract="0.41245588"
                           z3="4.17965"
                           zFract="0.24820404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.40663"
                           xFract="0.1951455"
                           y3="2.43087"
                           yFract="0.54949769"
                           z3="6.30178"
                           zFract="0.37422446"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08627"
                           xFract="0.48977324"
                           y3="4.18389"
                           yFract="0.94576769"
                           z3="0.01502"
                           zFract="0.00089195"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55039"
                           xFract="0.12271946"
                           y3="3.77112"
                           yFract="0.85246073"
                           z3="2.23288"
                           zFract="0.13259719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24282"
                           xFract="0.83833848"
                           y3="1.80056"
                           yFract="0.40701702"
                           z3="12.53499"
                           zFract="0.74437695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54517"
                           xFract="0.46221731"
                           y3="3.14525"
                           yFract="0.71098338"
                           z3="14.7219"
                           zFract="0.87424426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2815"
                           xFract="0.83513824"
                           y3="1.70525"
                           yFract="0.38547222"
                           z3="8.51441"
                           zFract="0.50561912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64094"
                           xFract="0.05891489"
                           y3="3.36344"
                           yFract="0.76030472"
                           z3="10.56999"
                           zFract="0.62768753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.12337"
                           xFract="0.43281918"
                           y3="4.04309"
                           yFract="0.91393983"
                           z3="4.34106"
                           zFract="0.2577892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45857"
                           xFract="0.67968956"
                           y3="0.02321"
                           yFract="0.00524738"
                           z3="6.4477"
                           zFract="0.38288976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.07617"
                           xFract="0.01726832"
                           y3="2.01676"
                           yFract="0.45588804"
                           z3="16.71968"
                           zFract="0.99288029"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.54301"
                           xFract="0.65139904"
                           y3="1.3587"
                           yFract="0.30713448"
                           z3="2.04118"
                           zFract="0.12121329"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6089"
                           xFract="0.34362533"
                           y3="4.0949"
                           yFract="0.92565136"
                           z3="12.63118"
                           zFract="0.75008909"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54809"
                           xFract="0.995658"
                           y3="0.93167"
                           yFract="0.21060486"
                           z3="14.53957"
                           zFract="0.86341679"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.43921"
                           xFract="0.35508054"
                           y3="3.90234"
                           yFract="0.88212324"
                           z3="8.40819"
                           zFract="0.49931136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12806"
                           xFract="0.54237018"
                           y3="1.11277"
                           yFract="0.25154195"
                           z3="10.49305"
                           zFract="0.62311853"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14744"
                           xFract="0.44445202"
                           y3="1.94491"
                           yFract="0.43964685"
                           z3="4.05426"
                           zFract="0.24075789"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.23336"
                           xFract="0.72262313"
                           y3="2.52519"
                           yFract="0.57081929"
                           z3="6.3620"
                           zFract="0.37780056"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33352"
                           xFract="0.02312988"
                           y3="4.24641"
                           yFract="0.95989979"
                           z3="16.79314"
                           zFract="0.99724263"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26426"
                           xFract="0.66747403"
                           y3="3.71578"
                           yFract="0.83995176"
                           z3="2.18906"
                           zFract="0.12999498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6479"
                           xFract="0.3208696"
                           y3="1.71673"
                           yFract="0.38806669"
                           z3="12.45585"
                           zFract="0.73967731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12943"
                           xFract="0.95765153"
                           y3="3.05259"
                           yFract="0.69003818"
                           z3="14.60776"
                           zFract="0.86746618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.80392"
                           xFract="0.35765859"
                           y3="1.77199"
                           yFract="0.40055824"
                           z3="8.44599"
                           zFract="0.50155607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89605"
                           xFract="0.53630986"
                           y3="3.19305"
                           yFract="0.72178864"
                           z3="10.50902"
                           zFract="0.6240669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s14s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.639">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28984"
                           xFract="0.92860303"
                           y3="4.24979"
                           yFract="0.96066486"
                           z3="4.3973"
                           zFract="0.26112895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91388"
                           xFract="0.19655214"
                           y3="0.15613"
                           yFract="0.03529336"
                           z3="6.34454"
                           zFract="0.37676371"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.51617"
                           xFract="0.52430399"
                           y3="2.01275"
                           yFract="0.45498215"
                           z3="0.0720"
                           zFract="0.00427564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05592"
                           xFract="0.16175181"
                           y3="1.52797"
                           yFract="0.34539736"
                           z3="2.04503"
                           zFract="0.12144192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89097"
                           xFract="0.81849379"
                           y3="3.96645"
                           yFract="0.89661581"
                           z3="12.60076"
                           zFract="0.74828264"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87295"
                           xFract="0.46802763"
                           y3="0.89688"
                           yFract="0.20273999"
                           z3="14.80651"
                           zFract="0.87926874"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.20418"
                           xFract="0.86887523"
                           y3="3.86971"
                           yFract="0.87474782"
                           z3="8.57558"
                           zFract="0.50925163"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41196"
                           xFract="0.03958771"
                           y3="1.06379"
                           yFract="0.24046947"
                           z3="10.49493"
                           zFract="0.62323018"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70947"
                           xFract="0.93341742"
                           y3="1.83352"
                           yFract="0.41446772"
                           z3="4.17607"
                           zFract="0.24799144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.38925"
                           xFract="0.19774429"
                           y3="2.42376"
                           yFract="0.54789048"
                           z3="6.28195"
                           zFract="0.37304687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08157"
                           xFract="0.4883095"
                           y3="4.17908"
                           yFract="0.94468039"
                           z3="0.01707"
                           zFract="0.00101368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53645"
                           xFract="0.12577846"
                           y3="3.77404"
                           yFract="0.8531208"
                           z3="2.20961"
                           zFract="0.13121532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24041"
                           xFract="0.83728121"
                           y3="1.79538"
                           yFract="0.40584608"
                           z3="12.54214"
                           zFract="0.74480155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53314"
                           xFract="0.46060258"
                           y3="3.1518"
                           yFract="0.71246401"
                           z3="14.72887"
                           zFract="0.87465817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.29119"
                           xFract="0.83732906"
                           y3="1.70785"
                           yFract="0.38605995"
                           z3="8.51573"
                           zFract="0.5056975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.64755"
                           xFract="0.05545984"
                           y3="3.34432"
                           yFract="0.75598264"
                           z3="10.5787"
                           zFract="0.62820477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.13433"
                           xFract="0.43013673"
                           y3="4.03834"
                           yFract="0.91286609"
                           z3="4.34913"
                           zFract="0.25826843"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4640"
                           xFract="0.68133464"
                           y3="0.02836"
                           yFract="0.00641154"
                           z3="6.44606"
                           zFract="0.38279237"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.0816"
                           xFract="0.01778427"
                           y3="2.03073"
                           yFract="0.45904596"
                           z3="16.71636"
                           zFract="0.99268313"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53754"
                           xFract="0.65054748"
                           y3="1.36064"
                           yFract="0.30757302"
                           z3="2.03936"
                           zFract="0.12110521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60519"
                           xFract="0.34380005"
                           y3="4.09002"
                           yFract="0.92454824"
                           z3="12.6398"
                           zFract="0.75060098"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56142"
                           xFract="0.99914123"
                           y3="0.9394"
                           yFract="0.21235223"
                           z3="14.54402"
                           zFract="0.86368105"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.4341"
                           xFract="0.35485797"
                           y3="3.89152"
                           yFract="0.87967738"
                           z3="8.40691"
                           zFract="0.49923535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13555"
                           xFract="0.54377655"
                           y3="1.11224"
                           yFract="0.25142215"
                           z3="10.50228"
                           zFract="0.62366665"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15368"
                           xFract="0.44642634"
                           y3="1.95157"
                           yFract="0.44115234"
                           z3="4.07041"
                           zFract="0.24171694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2422"
                           xFract="0.72405417"
                           y3="2.52254"
                           yFract="0.57022026"
                           z3="6.36254"
                           zFract="0.37783262"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33217"
                           xFract="0.02314438"
                           y3="4.2442"
                           yFract="0.95940022"
                           z3="16.78499"
                           zFract="0.99675865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26873"
                           xFract="0.66921939"
                           y3="3.72348"
                           yFract="0.84169234"
                           z3="2.18052"
                           zFract="0.12948784"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64606"
                           xFract="0.3208383"
                           y3="1.71964"
                           yFract="0.38872449"
                           z3="12.44834"
                           zFract="0.73923134"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12084"
                           xFract="0.95710581"
                           y3="3.06264"
                           yFract="0.69230997"
                           z3="14.60202"
                           zFract="0.86712532"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.81047"
                           xFract="0.35835764"
                           y3="1.76683"
                           yFract="0.39939182"
                           z3="8.45611"
                           zFract="0.50215703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90143"
                           xFract="0.53736308"
                           y3="3.19305"
                           yFract="0.72178864"
                           z3="10.49753"
                           zFract="0.62338457"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s13;s7s10s16;s8s13s15;s1s4s9s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s21s24;s5s6s13s14s22;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.640">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28906"
                           xFract="0.9276795"
                           y3="4.24297"
                           yFract="0.9591232"
                           z3="4.39976"
                           zFract="0.26127503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90927"
                           xFract="0.19614924"
                           y3="0.16055"
                           yFract="0.0362925"
                           z3="6.33959"
                           zFract="0.37646976"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.50542"
                           xFract="0.52244592"
                           y3="2.01493"
                           yFract="0.45547494"
                           z3="0.07382"
                           zFract="0.00438372"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06245"
                           xFract="0.16005979"
                           y3="1.52431"
                           yFract="0.34457002"
                           z3="2.03714"
                           zFract="0.12097338"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88263"
                           xFract="0.81752683"
                           y3="3.97234"
                           yFract="0.89794724"
                           z3="12.61489"
                           zFract="0.74912173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86913"
                           xFract="0.46720521"
                           y3="0.89622"
                           yFract="0.2025908"
                           z3="14.8075"
                           zFract="0.87932753"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.20908"
                           xFract="0.86928857"
                           y3="3.86488"
                           yFract="0.873656"
                           z3="8.57347"
                           zFract="0.50912633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.42459"
                           xFract="0.03662468"
                           y3="1.05945"
                           yFract="0.23948841"
                           z3="10.49956"
                           zFract="0.62350512"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70031"
                           xFract="0.93274204"
                           y3="1.84341"
                           yFract="0.41670335"
                           z3="4.17237"
                           zFract="0.24777172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.37172"
                           xFract="0.20026506"
                           y3="2.4157"
                           yFract="0.54606852"
                           z3="6.2628"
                           zFract="0.37190967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07783"
                           xFract="0.48707777"
                           y3="4.17466"
                           yFract="0.94368125"
                           z3="0.0198"
                           zFract="0.0011758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52073"
                           xFract="0.12907402"
                           y3="3.77597"
                           yFract="0.85355708"
                           z3="2.1868"
                           zFract="0.12986078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23809"
                           xFract="0.83624496"
                           y3="1.79023"
                           yFract="0.40468192"
                           z3="12.54952"
                           zFract="0.7452398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52196"
                           xFract="0.45911129"
                           y3="3.15797"
                           yFract="0.71385873"
                           z3="14.73545"
                           zFract="0.87504891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.30198"
                           xFract="0.83969341"
                           y3="1.71008"
                           yFract="0.38656404"
                           z3="8.51609"
                           zFract="0.50571888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.65403"
                           xFract="0.05199747"
                           y3="3.32491"
                           yFract="0.75159501"
                           z3="10.58728"
                           zFract="0.62871428"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14627"
                           xFract="0.42732233"
                           y3="4.03412"
                           yFract="0.91191215"
                           z3="4.35614"
                           zFract="0.25868471"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4695"
                           xFract="0.6832206"
                           y3="0.03552"
                           yFract="0.00803006"
                           z3="6.44497"
                           zFract="0.38272764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.08727"
                           xFract="0.01820465"
                           y3="2.04427"
                           yFract="0.46210667"
                           z3="16.71314"
                           zFract="0.99249192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5323"
                           xFract="0.64976354"
                           y3="1.36278"
                           yFract="0.30805676"
                           z3="2.03826"
                           zFract="0.12103989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60133"
                           xFract="0.34392616"
                           y3="4.08445"
                           yFract="0.92328914"
                           z3="12.64849"
                           zFract="0.75111703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53433"
                           xFract="0.0024103"
                           y3="0.94681"
                           yFract="0.21402613"
                           z3="14.54909"
                           zFract="0.86398213"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.42902"
                           xFract="0.35466343"
                           y3="3.8810"
                           yFract="0.87729934"
                           z3="8.40618"
                           zFract="0.499192"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.14304"
                           xFract="0.54507894"
                           y3="1.11079"
                           yFract="0.25109438"
                           z3="10.51149"
                           zFract="0.62421357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16031"
                           xFract="0.44842614"
                           y3="1.95778"
                           yFract="0.44255611"
                           z3="4.08732"
                           zFract="0.24272112"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25079"
                           xFract="0.72523961"
                           y3="2.51815"
                           yFract="0.5692279"
                           z3="6.3628"
                           zFract="0.37784806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33186"
                           xFract="0.02299258"
                           y3="4.24232"
                           yFract="0.95897525"
                           z3="16.77673"
                           zFract="0.99626814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27205"
                           xFract="0.67065938"
                           y3="3.73047"
                           yFract="0.84327243"
                           z3="2.17179"
                           zFract="0.12896942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64468"
                           xFract="0.32098294"
                           y3="1.72331"
                           yFract="0.38955409"
                           z3="12.44253"
                           zFract="0.73888632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11225"
                           xFract="0.9565827"
                           y3="3.07289"
                           yFract="0.69462698"
                           z3="14.59677"
                           zFract="0.86681355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.81682"
                           xFract="0.35895199"
                           y3="1.76109"
                           yFract="0.39809429"
                           z3="8.46536"
                           zFract="0.50270634"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90606"
                           xFract="0.53838475"
                           y3="3.19407"
                           yFract="0.72201922"
                           z3="10.48629"
                           zFract="0.6227171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.641">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28911"
                           xFract="0.92680656"
                           y3="4.23516"
                           yFract="0.95735775"
                           z3="4.40089"
                           zFract="0.26134214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90558"
                           xFract="0.19607789"
                           y3="0.16631"
                           yFract="0.03759455"
                           z3="6.33573"
                           zFract="0.37624054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.49401"
                           xFract="0.52056714"
                           y3="2.01807"
                           yFract="0.45618473"
                           z3="0.07494"
                           zFract="0.00445023"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06906"
                           xFract="0.15839393"
                           y3="1.52102"
                           yFract="0.34382631"
                           z3="2.0292"
                           zFract="0.12050187"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8746"
                           xFract="0.81657308"
                           y3="3.97781"
                           yFract="0.89918373"
                           z3="12.62847"
                           zFract="0.74992816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86575"
                           xFract="0.46649945"
                           y3="0.89583"
                           yFract="0.20250264"
                           z3="14.80788"
                           zFract="0.87935009"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21345"
                           xFract="0.86971343"
                           y3="3.86107"
                           yFract="0.87279475"
                           z3="8.5703"
                           zFract="0.50893809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43779"
                           xFract="0.03350597"
                           y3="1.05472"
                           yFract="0.23841919"
                           z3="10.50366"
                           zFract="0.6237486"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69034"
                           xFract="0.93199737"
                           y3="1.85409"
                           yFract="0.41911756"
                           z3="4.16851"
                           zFract="0.2475425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.35411"
                           xFract="0.20271108"
                           y3="2.40684"
                           yFract="0.54406572"
                           z3="6.24451"
                           zFract="0.37082354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07508"
                           xFract="0.48610201"
                           y3="4.17079"
                           yFract="0.94280643"
                           z3="0.02318"
                           zFract="0.00137652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50342"
                           xFract="0.13256782"
                           y3="3.7769"
                           yFract="0.85376731"
                           z3="2.1646"
                           zFract="0.12854245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23587"
                           xFract="0.83523958"
                           y3="1.78518"
                           yFract="0.40354037"
                           z3="12.55717"
                           zFract="0.74569409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51172"
                           xFract="0.45775881"
                           y3="3.16374"
                           yFract="0.71516304"
                           z3="14.74159"
                           zFract="0.87541353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.31375"
                           xFract="0.84219988"
                           y3="1.71187"
                           yFract="0.38696867"
                           z3="8.5155"
                           zFract="0.50568385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66031"
                           xFract="0.04856973"
                           y3="3.30546"
                           yFract="0.74719834"
                           z3="10.59569"
                           zFract="0.6292137"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15904"
                           xFract="0.42441665"
                           y3="4.03053"
                           yFract="0.91110063"
                           z3="4.36202"
                           zFract="0.25903389"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47502"
                           xFract="0.68532523"
                           y3="0.04458"
                           yFract="0.01007807"
                           z3="6.44445"
                           zFract="0.38269676"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.09319"
                           xFract="0.01851166"
                           y3="2.05724"
                           yFract="0.46503853"
                           z3="16.71004"
                           zFract="0.99230783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52731"
                           xFract="0.64905342"
                           y3="1.36514"
                           yFract="0.30859024"
                           z3="2.03787"
                           zFract="0.12101673"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59745"
                           xFract="0.34398497"
                           y3="4.07825"
                           yFract="0.92188763"
                           z3="12.65714"
                           zFract="0.7516307"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52294"
                           xFract="0.00544254"
                           y3="0.95391"
                           yFract="0.21563109"
                           z3="14.55478"
                           zFract="0.86432002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.42398"
                           xFract="0.35450514"
                           y3="3.87087"
                           yFract="0.87500946"
                           z3="8.40594"
                           zFract="0.49917774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.15039"
                           xFract="0.54623864"
                           y3="1.10832"
                           yFract="0.25053603"
                           z3="10.52057"
                           zFract="0.62475278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16717"
                           xFract="0.45041107"
                           y3="1.96346"
                           yFract="0.44384008"
                           z3="4.10474"
                           zFract="0.24375559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.25913"
                           xFract="0.72618736"
                           y3="2.51209"
                           yFract="0.56785804"
                           z3="6.36282"
                           zFract="0.37784925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33269"
                           xFract="0.02266169"
                           y3="4.24083"
                           yFract="0.95863843"
                           z3="16.76841"
                           zFract="0.99577407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27429"
                           xFract="0.67180091"
                           y3="3.73669"
                           yFract="0.84467846"
                           z3="2.16297"
                           zFract="0.12844566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64378"
                           xFract="0.32130294"
                           y3="1.7277"
                           yFract="0.39054645"
                           z3="12.43843"
                           zFract="0.73864284"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10369"
                           xFract="0.95607337"
                           y3="3.08321"
                           yFract="0.69695982"
                           z3="14.59204"
                           zFract="0.86653267"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.82299"
                           xFract="0.35944214"
                           y3="1.75474"
                           yFract="0.39665888"
                           z3="8.47366"
                           zFract="0.50319922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9099"
                           xFract="0.53935802"
                           y3="3.19603"
                           yFract="0.72246227"
                           z3="10.47549"
                           zFract="0.62207575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.642">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28985"
                           xFract="0.92597828"
                           y3="4.22655"
                           yFract="0.95541146"
                           z3="4.40061"
                           zFract="0.26132551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90291"
                           xFract="0.19634298"
                           y3="0.17328"
                           yFract="0.03917012"
                           z3="6.33306"
                           zFract="0.37608198"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.48205"
                           xFract="0.51868128"
                           y3="2.0221"
                           yFract="0.45709571"
                           z3="0.07535"
                           zFract="0.00447458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07566"
                           xFract="0.15677185"
                           y3="1.5181"
                           yFract="0.34316625"
                           z3="2.02138"
                           zFract="0.12003749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86693"
                           xFract="0.81563556"
                           y3="3.9828"
                           yFract="0.90031172"
                           z3="12.64135"
                           zFract="0.75069303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8629"
                           xFract="0.46593813"
                           y3="0.8958"
                           yFract="0.20249586"
                           z3="14.8077"
                           zFract="0.8793394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.21733"
                           xFract="0.87015879"
                           y3="3.85829"
                           yFract="0.87216633"
                           z3="8.56611"
                           zFract="0.50868927"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45135"
                           xFract="0.03026932"
                           y3="1.04957"
                           yFract="0.23725503"
                           z3="10.50725"
                           zFract="0.62396179"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67969"
                           xFract="0.93118288"
                           y3="1.86533"
                           yFract="0.42165836"
                           z3="4.16447"
                           zFract="0.24730259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.33651"
                           xFract="0.20507828"
                           y3="2.3973"
                           yFract="0.54190921"
                           z3="6.22723"
                           zFract="0.36979738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07333"
                           xFract="0.48539774"
                           y3="4.16759"
                           yFract="0.94208307"
                           z3="0.02721"
                           zFract="0.00161584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48474"
                           xFract="0.13621567"
                           y3="3.77682"
                           yFract="0.85374923"
                           z3="2.14313"
                           zFract="0.12726748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23373"
                           xFract="0.83426456"
                           y3="1.78026"
                           yFract="0.4024282"
                           z3="12.56513"
                           zFract="0.74616679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50251"
                           xFract="0.4565605"
                           y3="3.16909"
                           yFract="0.7163724"
                           z3="14.74726"
                           zFract="0.87575024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.3264"
                           xFract="0.84482097"
                           y3="1.71315"
                           yFract="0.38725802"
                           z3="8.51399"
                           zFract="0.50559418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.66631"
                           xFract="0.04521714"
                           y3="3.28619"
                           yFract="0.74284236"
                           z3="10.6039"
                           zFract="0.62970124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17247"
                           xFract="0.42145976"
                           y3="4.02763"
                           yFract="0.91044508"
                           z3="4.36668"
                           zFract="0.25931061"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4805"
                           xFract="0.68761644"
                           y3="0.05536"
                           yFract="0.01251489"
                           z3="6.44448"
                           zFract="0.38269854"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.09938"
                           xFract="0.01868443"
                           y3="2.06949"
                           yFract="0.46780764"
                           z3="16.70705"
                           zFract="0.99213027"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52258"
                           xFract="0.64842697"
                           y3="1.36779"
                           yFract="0.30918927"
                           z3="2.03819"
                           zFract="0.12103573"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59366"
                           xFract="0.34396174"
                           y3="4.07148"
                           yFract="0.92035728"
                           z3="12.66565"
                           zFract="0.75213606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51273"
                           xFract="0.00821326"
                           y3="0.96074"
                           yFract="0.21717501"
                           z3="14.56103"
                           zFract="0.86469117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.41901"
                           xFract="0.35438514"
                           y3="3.8612"
                           yFract="0.87282355"
                           z3="8.40612"
                           zFract="0.49918843"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.15743"
                           xFract="0.54721785"
                           y3="1.10479"
                           yFract="0.24973808"
                           z3="10.52943"
                           zFract="0.62527892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17408"
                           xFract="0.45233797"
                           y3="1.96854"
                           yFract="0.44498841"
                           z3="4.12242"
                           zFract="0.2448055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.26722"
                           xFract="0.72691324"
                           y3="2.5045"
                           yFract="0.56614233"
                           z3="6.36266"
                           zFract="0.37783975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33468"
                           xFract="0.02215457"
                           y3="4.23979"
                           yFract="0.95840334"
                           z3="16.76003"
                           zFract="0.99527643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27556"
                           xFract="0.6726576"
                           y3="3.74207"
                           yFract="0.84589461"
                           z3="2.1542"
                           zFract="0.12792486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64338"
                           xFract="0.32179428"
                           y3="1.73274"
                           yFract="0.39168574"
                           z3="12.43599"
                           zFract="0.73849795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0952"
                           xFract="0.9555721"
                           y3="3.09348"
                           yFract="0.69928135"
                           z3="14.58787"
                           zFract="0.86628503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.82898"
                           xFract="0.35982473"
                           y3="1.74775"
                           yFract="0.39507879"
                           z3="8.48097"
                           zFract="0.50363332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91291"
                           xFract="0.540266"
                           y3="3.19885"
                           yFract="0.72309974"
                           z3="10.46525"
                           zFract="0.62146766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.643">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29118"
                           xFract="0.92519656"
                           y3="4.21733"
                           yFract="0.95332728"
                           z3="4.39885"
                           zFract="0.261221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90133"
                           xFract="0.19694126"
                           y3="0.18131"
                           yFract="0.0409853"
                           z3="6.33162"
                           zFract="0.37599647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.46961"
                           xFract="0.51679188"
                           y3="2.02693"
                           yFract="0.45818753"
                           z3="0.07506"
                           zFract="0.00445736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08215"
                           xFract="0.15521425"
                           y3="1.51556"
                           yFract="0.34259208"
                           z3="2.01383"
                           zFract="0.11958914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85968"
                           xFract="0.81472375"
                           y3="3.98729"
                           yFract="0.90132668"
                           z3="12.6534"
                           zFract="0.75140861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86066"
                           xFract="0.46554256"
                           y3="0.89618"
                           yFract="0.20258176"
                           z3="14.80701"
                           zFract="0.87929843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22075"
                           xFract="0.87062938"
                           y3="3.85653"
                           yFract="0.87176848"
                           z3="8.56095"
                           zFract="0.50838285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46503"
                           xFract="0.02696058"
                           y3="1.04399"
                           yFract="0.23599367"
                           z3="10.51033"
                           zFract="0.62414469"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66853"
                           xFract="0.93030923"
                           y3="1.87693"
                           yFract="0.42428054"
                           z3="4.16023"
                           zFract="0.2470508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.3190"
                           xFract="0.20736796"
                           y3="2.38723"
                           yFract="0.53963289"
                           z3="6.2111"
                           zFract="0.36883952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07257"
                           xFract="0.48498109"
                           y3="4.16522"
                           yFract="0.94154734"
                           z3="0.03184"
                           zFract="0.00189078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46493"
                           xFract="0.13997283"
                           y3="3.77575"
                           yFract="0.85350736"
                           z3="2.12247"
                           zFract="0.12604061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23167"
                           xFract="0.83332442"
                           y3="1.77551"
                           yFract="0.40135447"
                           z3="12.57344"
                           zFract="0.74666027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49438"
                           xFract="0.45552389"
                           y3="3.1740"
                           yFract="0.7174823"
                           z3="14.75245"
                           zFract="0.87605844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.33979"
                           xFract="0.84752251"
                           y3="1.71386"
                           yFract="0.38741852"
                           z3="8.51161"
                           zFract="0.50545284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67198"
                           xFract="0.04197324"
                           y3="3.26731"
                           yFract="0.73857454"
                           z3="10.61187"
                           zFract="0.63017453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18641"
                           xFract="0.41848892"
                           y3="4.02549"
                           yFract="0.90996133"
                           z3="4.3701"
                           zFract="0.25951371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48589"
                           xFract="0.69006634"
                           y3="0.0677"
                           yFract="0.01530434"
                           z3="6.44504"
                           zFract="0.3827318"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.10587"
                           xFract="0.01870692"
                           y3="2.08093"
                           yFract="0.47039365"
                           z3="16.70418"
                           zFract="0.99195984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51808"
                           xFract="0.64788171"
                           y3="1.37076"
                           yFract="0.30986064"
                           z3="2.03919"
                           zFract="0.12109511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59009"
                           xFract="0.34383779"
                           y3="4.0642"
                           yFract="0.91871163"
                           z3="12.67392"
                           zFract="0.75262716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50382"
                           xFract="0.01070123"
                           y3="0.96732"
                           yFract="0.21866242"
                           z3="14.56782"
                           zFract="0.86509439"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.41413"
                           xFract="0.35430742"
                           y3="3.85206"
                           yFract="0.87075746"
                           z3="8.40668"
                           zFract="0.49922169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16401"
                           xFract="0.54798154"
                           y3="1.10015"
                           yFract="0.24868921"
                           z3="10.53797"
                           zFract="0.62578606"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18089"
                           xFract="0.45417183"
                           y3="1.97297"
                           yFract="0.44598982"
                           z3="4.14015"
                           zFract="0.24585837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.27508"
                           xFract="0.72743924"
                           y3="2.49554"
                           yFract="0.56411692"
                           z3="6.36239"
                           zFract="0.37782372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.33787"
                           xFract="0.02147244"
                           y3="4.23928"
                           yFract="0.95828805"
                           z3="16.75165"
                           zFract="0.99477879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2760"
                           xFract="0.67325235"
                           y3="3.74657"
                           yFract="0.84691183"
                           z3="2.14557"
                           zFract="0.12741238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64348"
                           xFract="0.32245132"
                           y3="1.73838"
                           yFract="0.39296066"
                           z3="12.43517"
                           zFract="0.73844925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0868"
                           xFract="0.95506923"
                           y3="3.10358"
                           yFract="0.70156445"
                           z3="14.58427"
                           zFract="0.86607125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.83482"
                           xFract="0.36010675"
                           y3="1.74013"
                           yFract="0.39335629"
                           z3="8.48727"
                           zFract="0.50400744"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91505"
                           xFract="0.54108957"
                           y3="3.20243"
                           yFract="0.72390899"
                           z3="10.45573"
                           zFract="0.62090233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s7s9s10s15s25;s19;s1s4s11s17s20s25;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.644">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29297"
                           xFract="0.92445515"
                           y3="4.20767"
                           yFract="0.95114364"
                           z3="4.39561"
                           zFract="0.26102859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90087"
                           xFract="0.1978594"
                           y3="0.19023"
                           yFract="0.04300166"
                           z3="6.33143"
                           zFract="0.37598519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.45681"
                           xFract="0.51491338"
                           y3="2.03248"
                           yFract="0.4594421"
                           z3="0.07407"
                           zFract="0.00439857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08843"
                           xFract="0.15374185"
                           y3="1.51341"
                           yFract="0.34210607"
                           z3="2.00666"
                           zFract="0.11916335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85291"
                           xFract="0.81384487"
                           y3="3.99124"
                           yFract="0.90221958"
                           z3="12.66453"
                           zFract="0.75206955"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85909"
                           xFract="0.46533015"
                           y3="0.89702"
                           yFract="0.20277164"
                           z3="14.80586"
                           zFract="0.87923014"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22378"
                           xFract="0.87113552"
                           y3="3.85576"
                           yFract="0.87159443"
                           z3="8.55485"
                           zFract="0.5080206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4786"
                           xFract="0.02362703"
                           y3="1.0380"
                           yFract="0.23463963"
                           z3="10.51295"
                           zFract="0.62430028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65701"
                           xFract="0.92938546"
                           y3="1.88871"
                           yFract="0.4269434"
                           z3="4.1558"
                           zFract="0.24678773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.30168"
                           xFract="0.20957862"
                           y3="2.37679"
                           yFract="0.53727294"
                           z3="6.19625"
                           zFract="0.36795767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07275"
                           xFract="0.4848547"
                           y3="4.16379"
                           yFract="0.94122408"
                           z3="0.03701"
                           zFract="0.0021978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44425"
                           xFract="0.14378954"
                           y3="3.7737"
                           yFract="0.85304397"
                           z3="2.10272"
                           zFract="0.12486777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22968"
                           xFract="0.83242171"
                           y3="1.77097"
                           yFract="0.4003282"
                           z3="12.58213"
                           zFract="0.74717631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48738"
                           xFract="0.45465763"
                           y3="3.17846"
                           yFract="0.71849049"
                           z3="14.75716"
                           zFract="0.87633814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.35379"
                           xFract="0.85027565"
                           y3="1.71397"
                           yFract="0.38744339"
                           z3="8.50842"
                           zFract="0.50526341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.67728"
                           xFract="0.03886959"
                           y3="3.24903"
                           yFract="0.73444235"
                           z3="10.61956"
                           zFract="0.6306312"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20067"
                           xFract="0.41554925"
                           y3="4.02418"
                           yFract="0.90966521"
                           z3="4.37225"
                           zFract="0.25964138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49116"
                           xFract="0.69264646"
                           y3="0.0814"
                           yFract="0.01840123"
                           z3="6.44607"
                           zFract="0.38279296"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.11269"
                           xFract="0.01856083"
                           y3="2.09145"
                           yFract="0.47277169"
                           z3="16.70143"
                           zFract="0.99179653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.5138"
                           xFract="0.64741908"
                           y3="1.37408"
                           yFract="0.31061112"
                           z3="2.04084"
                           zFract="0.1211931"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58684"
                           xFract="0.34360261"
                           y3="4.05649"
                           yFract="0.91696879"
                           z3="12.68183"
                           zFract="0.75309689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49631"
                           xFract="0.01289026"
                           y3="0.97368"
                           yFract="0.2201001"
                           z3="14.57509"
                           zFract="0.86552611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.40934"
                           xFract="0.35427764"
                           y3="3.8435"
                           yFract="0.86882247"
                           z3="8.40753"
                           zFract="0.49927216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16998"
                           xFract="0.5485015"
                           y3="1.09441"
                           yFract="0.24739169"
                           z3="10.5461"
                           zFract="0.62626885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18743"
                           xFract="0.45587259"
                           y3="1.97669"
                           yFract="0.44683072"
                           z3="4.1577"
                           zFract="0.24690056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.28273"
                           xFract="0.72779077"
                           y3="2.4854"
                           yFract="0.56182478"
                           z3="6.36205"
                           zFract="0.37780352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34227"
                           xFract="0.02061672"
                           y3="4.23933"
                           yFract="0.95829936"
                           z3="16.7433"
                           zFract="0.99428294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27573"
                           xFract="0.67360413"
                           y3="3.75015"
                           yFract="0.84772109"
                           z3="2.13719"
                           zFract="0.12691474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64405"
                           xFract="0.32325688"
                           y3="1.74452"
                           yFract="0.39434861"
                           z3="12.43588"
                           zFract="0.73849141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07854"
                           xFract="0.95456212"
                           y3="3.1134"
                           yFract="0.70378425"
                           z3="14.58128"
                           zFract="0.86589369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.84057"
                           xFract="0.36029994"
                           y3="1.73188"
                           yFract="0.39149138"
                           z3="8.49256"
                           zFract="0.50432158"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.9163"
                           xFract="0.54181124"
                           y3="3.20665"
                           yFract="0.72486293"
                           z3="10.44704"
                           zFract="0.62038628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s25;s19;s1s4s11s20s25;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.645">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29512"
                           xFract="0.92375597"
                           y3="4.19776"
                           yFract="0.94890349"
                           z3="4.39092"
                           zFract="0.26075008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90155"
                           xFract="0.19907869"
                           y3="0.19984"
                           yFract="0.045174"
                           z3="6.33248"
                           zFract="0.37604754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.44375"
                           xFract="0.51305293"
                           y3="2.03864"
                           yFract="0.46083457"
                           z3="0.07242"
                           zFract="0.00430058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09443"
                           xFract="0.15236268"
                           y3="1.5116"
                           yFract="0.34169692"
                           z3="1.99999"
                           zFract="0.11876726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84665"
                           xFract="0.8130048"
                           y3="3.99465"
                           yFract="0.90299041"
                           z3="12.67462"
                           zFract="0.75266873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85826"
                           xFract="0.46532138"
                           y3="0.89838"
                           yFract="0.20307907"
                           z3="14.80431"
                           zFract="0.87913809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22646"
                           xFract="0.87167712"
                           y3="3.85591"
                           yFract="0.87162833"
                           z3="8.54789"
                           zFract="0.50760729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49184"
                           xFract="0.02031174"
                           y3="1.0316"
                           yFract="0.23319291"
                           z3="10.51519"
                           zFract="0.6244333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.64531"
                           xFract="0.92842419"
                           y3="1.90047"
                           yFract="0.42960175"
                           z3="4.15119"
                           zFract="0.24651397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.28465"
                           xFract="0.21171104"
                           y3="2.36616"
                           yFract="0.53487003"
                           z3="6.18279"
                           zFract="0.36715836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07384"
                           xFract="0.48502513"
                           y3="4.16341"
                           yFract="0.94113819"
                           z3="0.04262"
                           zFract="0.00253094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42294"
                           xFract="0.14762222"
                           y3="3.7707"
                           yFract="0.85236582"
                           z3="2.08396"
                           zFract="0.12375373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22777"
                           xFract="0.8315618"
                           y3="1.76667"
                           yFract="0.39935619"
                           z3="12.59121"
                           zFract="0.74771552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48153"
                           xFract="0.4539645"
                           y3="3.18246"
                           yFract="0.71939468"
                           z3="14.7614"
                           zFract="0.87658993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.36826"
                           xFract="0.85305186"
                           y3="1.71347"
                           yFract="0.38733036"
                           z3="8.50446"
                           zFract="0.50502825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68218"
                           xFract="0.0359324"
                           y3="3.23153"
                           yFract="0.73048647"
                           z3="10.6269"
                           zFract="0.63106707"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21509"
                           xFract="0.41267547"
                           y3="4.02373"
                           yFract="0.90956348"
                           z3="4.37315"
                           zFract="0.25969483"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49627"
                           xFract="0.69532298"
                           y3="0.09623"
                           yFract="0.02175355"
                           z3="6.44748"
                           zFract="0.38287669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.11985"
                           xFract="0.01823629"
                           y3="2.10098"
                           yFract="0.47492595"
                           z3="16.69881"
                           zFract="0.99164095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50972"
                           xFract="0.64704194"
                           y3="1.37781"
                           yFract="0.31145429"
                           z3="2.04307"
                           zFract="0.12132552"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58402"
                           xFract="0.34324142"
                           y3="4.04841"
                           yFract="0.91514231"
                           z3="12.68932"
                           zFract="0.75354168"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49029"
                           xFract="0.01476274"
                           y3="0.97982"
                           yFract="0.22148805"
                           z3="14.58279"
                           zFract="0.86598336"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.40467"
                           xFract="0.35429783"
                           y3="3.83559"
                           yFract="0.86703442"
                           z3="8.40862"
                           zFract="0.49933689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17519"
                           xFract="0.54874834"
                           y3="1.08757"
                           yFract="0.24584551"
                           z3="10.55375"
                           zFract="0.62672314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19356"
                           xFract="0.45740944"
                           y3="1.97967"
                           yFract="0.44750435"
                           z3="4.17486"
                           zFract="0.24791959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.29019"
                           xFract="0.72799434"
                           y3="2.47428"
                           yFract="0.55931111"
                           z3="6.36172"
                           zFract="0.37778393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.34783"
                           xFract="0.019604"
                           y3="4.2400"
                           yFract="0.95845081"
                           z3="16.73506"
                           zFract="0.99379361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27489"
                           xFract="0.67373581"
                           y3="3.75277"
                           yFract="0.84831334"
                           z3="2.12914"
                           zFract="0.1264367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64507"
                           xFract="0.32419913"
                           y3="1.75109"
                           yFract="0.39583376"
                           z3="12.43802"
                           zFract="0.7386185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07045"
                           xFract="0.95404534"
                           y3="3.12284"
                           yFract="0.70591816"
                           z3="14.57891"
                           zFract="0.86575295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.84623"
                           xFract="0.36040656"
                           y3="1.72302"
                           yFract="0.38948858"
                           z3="8.49685"
                           zFract="0.50457634"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91668"
                           xFract="0.54241911"
                           y3="3.21137"
                           yFract="0.72592988"
                           z3="10.43928"
                           zFract="0.61992546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.646">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29753"
                           xFract="0.92309864"
                           y3="4.18777"
                           yFract="0.94664525"
                           z3="4.38486"
                           zFract="0.26039021"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90335"
                           xFract="0.20057149"
                           y3="0.20993"
                           yFract="0.04745484"
                           z3="6.33472"
                           zFract="0.37618056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.43054"
                           xFract="0.51122188"
                           y3="2.04532"
                           yFract="0.46234458"
                           z3="0.07015"
                           zFract="0.00416578"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10008"
                           xFract="0.1510882"
                           y3="1.51011"
                           yFract="0.3413601"
                           z3="1.99389"
                           zFract="0.11840502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84097"
                           xFract="0.81221837"
                           y3="3.99753"
                           yFract="0.90364143"
                           z3="12.68361"
                           zFract="0.75320259"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8582"
                           xFract="0.46552325"
                           y3="0.90027"
                           yFract="0.2035063"
                           z3="14.80241"
                           zFract="0.87902526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.22883"
                           xFract="0.87225298"
                           y3="3.8569"
                           yFract="0.87185212"
                           z3="8.54014"
                           zFract="0.50714707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5045"
                           xFract="0.01706705"
                           y3="1.02482"
                           yFract="0.23166029"
                           z3="10.51709"
                           zFract="0.62454612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63359"
                           xFract="0.92744091"
                           y3="1.91207"
                           yFract="0.43222392"
                           z3="4.14641"
                           zFract="0.24623012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.26799"
                           xFract="0.21376989"
                           y3="2.35552"
                           yFract="0.53246486"
                           z3="6.1708"
                           zFract="0.36644635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07576"
                           xFract="0.48548916"
                           y3="4.16419"
                           yFract="0.9413145"
                           z3="0.04856"
                           zFract="0.00288368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.40126"
                           xFract="0.15142447"
                           y3="3.76679"
                           yFract="0.85148197"
                           z3="2.06623"
                           zFract="0.12270086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22593"
                           xFract="0.83074271"
                           y3="1.76261"
                           yFract="0.39843842"
                           z3="12.6007"
                           zFract="0.74827907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47685"
                           xFract="0.45345069"
                           y3="3.18602"
                           yFract="0.72019942"
                           z3="14.76516"
                           zFract="0.87681321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.38307"
                           xFract="0.85582567"
                           y3="1.71236"
                           yFract="0.38707945"
                           z3="8.49982"
                           zFract="0.50475271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.68668"
                           xFract="0.03317864"
                           y3="3.21496"
                           yFract="0.72674083"
                           z3="10.63387"
                           zFract="0.63148098"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.22949"
                           xFract="0.40990731"
                           y3="4.02418"
                           yFract="0.9096652"
                           z3="4.37281"
                           zFract="0.25967464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50119"
                           xFract="0.69806516"
                           y3="0.11197"
                           yFract="0.02531157"
                           z3="6.44919"
                           zFract="0.38297824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.12739"
                           xFract="0.01772093"
                           y3="2.10948"
                           yFract="0.47684737"
                           z3="16.69632"
                           zFract="0.99149308"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50581"
                           xFract="0.64674556"
                           y3="1.38196"
                           yFract="0.31239239"
                           z3="2.04582"
                           zFract="0.12148883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58173"
                           xFract="0.34274257"
                           y3="4.04003"
                           yFract="0.91324801"
                           z3="12.69629"
                           zFract="0.75395558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48582"
                           xFract="0.01631144"
                           y3="0.98578"
                           yFract="0.22283531"
                           z3="14.59085"
                           zFract="0.866462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.40012"
                           xFract="0.35437026"
                           y3="3.82835"
                           yFract="0.86539782"
                           z3="8.40988"
                           zFract="0.49941172"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17949"
                           xFract="0.54869497"
                           y3="1.07965"
                           yFract="0.24405519"
                           z3="10.56085"
                           zFract="0.62714477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19913"
                           xFract="0.45874625"
                           y3="1.98185"
                           yFract="0.44799714"
                           z3="4.19143"
                           zFract="0.24890358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.2975"
                           xFract="0.72808377"
                           y3="2.46241"
                           yFract="0.5566279"
                           z3="6.36143"
                           zFract="0.37776671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.35453"
                           xFract="0.01844044"
                           y3="4.24131"
                           yFract="0.95874693"
                           z3="16.7270"
                           zFract="0.99331498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27365"
                           xFract="0.67368068"
                           y3="3.75443"
                           yFract="0.84868859"
                           z3="2.12153"
                           zFract="0.12598479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64652"
                           xFract="0.32526286"
                           y3="1.75799"
                           yFract="0.3973935"
                           z3="12.44149"
                           zFract="0.73882456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06258"
                           xFract="0.95351963"
                           y3="3.13182"
                           yFract="0.70794809"
                           z3="14.57718"
                           zFract="0.86565022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.85188"
                           xFract="0.36044794"
                           y3="1.7136"
                           yFract="0.3873592"
                           z3="8.50018"
                           zFract="0.50477408"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91618"
                           xFract="0.54289426"
                           y3="3.21644"
                           yFract="0.72707595"
                           z3="10.43251"
                           zFract="0.61952343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s10s16;s8s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.647">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30014"
                           xFract="0.92248951"
                           y3="4.17786"
                           yFract="0.9444051"
                           z3="4.37751"
                           zFract="0.25995374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.90625"
                           xFract="0.20231241"
                           y3="0.22031"
                           yFract="0.04980124"
                           z3="6.33808"
                           zFract="0.37638009"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.41728"
                           xFract="0.50942739"
                           y3="2.05241"
                           yFract="0.46394727"
                           z3="0.06729"
                           zFract="0.00399594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10532"
                           xFract="0.14992338"
                           y3="1.50888"
                           yFract="0.34108206"
                           z3="1.98845"
                           zFract="0.11808197"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83591"
                           xFract="0.81149567"
                           y3="3.9999"
                           yFract="0.90417716"
                           z3="12.69143"
                           zFract="0.75366698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85894"
                           xFract="0.46594503"
                           y3="0.90272"
                           yFract="0.20406012"
                           z3="14.80021"
                           zFract="0.87889462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23093"
                           xFract="0.87286188"
                           y3="3.85865"
                           yFract="0.87224771"
                           z3="8.53168"
                           zFract="0.50664468"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51637"
                           xFract="0.01393745"
                           y3="1.01769"
                           yFract="0.23004855"
                           z3="10.51874"
                           zFract="0.62464411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.62202"
                           xFract="0.92645084"
                           y3="1.92335"
                           yFract="0.43477376"
                           z3="4.14151"
                           zFract="0.24593914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.25183"
                           xFract="0.21574895"
                           y3="2.34504"
                           yFract="0.53009586"
                           z3="6.16034"
                           zFract="0.36582519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07843"
                           xFract="0.48623903"
                           y3="4.1662"
                           yFract="0.94176887"
                           z3="0.05473"
                           zFract="0.00325008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.37948"
                           xFract="0.15515023"
                           y3="3.76203"
                           yFract="0.85040598"
                           z3="2.04959"
                           zFract="0.12171271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22414"
                           xFract="0.82996166"
                           y3="1.7588"
                           yFract="0.39757717"
                           z3="12.61057"
                           zFract="0.74886519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47334"
                           xFract="0.45311733"
                           y3="3.18915"
                           yFract="0.72090696"
                           z3="14.76849"
                           zFract="0.87701096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.39809"
                           xFract="0.85857392"
                           y3="1.71066"
                           yFract="0.38669517"
                           z3="8.49455"
                           zFract="0.50443975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69077"
                           xFract="0.03062494"
                           y3="3.19945"
                           yFract="0.72323479"
                           z3="10.64042"
                           zFract="0.63186994"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.24369"
                           xFract="0.40728117"
                           y3="4.02554"
                           yFract="0.90997262"
                           z3="4.3713"
                           zFract="0.25958497"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50591"
                           xFract="0.70084843"
                           y3="0.12842"
                           yFract="0.02903009"
                           z3="6.4511"
                           zFract="0.38309166"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.13531"
                           xFract="0.01701138"
                           y3="2.11692"
                           yFract="0.47852918"
                           z3="16.69396"
                           zFract="0.99135293"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50202"
                           xFract="0.64652352"
                           y3="1.38656"
                           yFract="0.31343222"
                           z3="2.04901"
                           zFract="0.12167826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58005"
                           xFract="0.34209831"
                           y3="4.03142"
                           yFract="0.91130172"
                           z3="12.70266"
                           zFract="0.75433386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48295"
                           xFract="0.01752544"
                           y3="0.99155"
                           yFract="0.22413961"
                           z3="14.5992"
                           zFract="0.86695785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39568"
                           xFract="0.35450027"
                           y3="3.82181"
                           yFract="0.86391946"
                           z3="8.41125"
                           zFract="0.49949307"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18277"
                           xFract="0.54832663"
                           y3="1.07071"
                           yFract="0.24203431"
                           z3="10.56736"
                           zFract="0.62753135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20402"
                           xFract="0.45985838"
                           y3="1.98322"
                           yFract="0.44830683"
                           z3="4.20723"
                           zFract="0.24984185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.30469"
                           xFract="0.72808868"
                           y3="2.4500"
                           yFract="0.55382262"
                           z3="6.36126"
                           zFract="0.37775661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.3623"
                           xFract="0.01714313"
                           y3="4.24329"
                           yFract="0.95919451"
                           z3="16.71919"
                           zFract="0.99285119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27213"
                           xFract="0.67346111"
                           y3="3.75512"
                           yFract="0.84884456"
                           z3="2.11441"
                           zFract="0.12556197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64836"
                           xFract="0.32643007"
                           y3="1.76513"
                           yFract="0.3990075"
                           z3="12.44615"
                           zFract="0.73910129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05497"
                           xFract="0.9529838"
                           y3="3.14026"
                           yFract="0.70985595"
                           z3="14.57611"
                           zFract="0.86558668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.85755"
                           xFract="0.36043445"
                           y3="1.70366"
                           yFract="0.38511226"
                           z3="8.50258"
                           zFract="0.50491661"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91484"
                           xFract="0.54322871"
                           y3="3.22172"
                           yFract="0.7282695"
                           z3="10.42678"
                           zFract="0.61918316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s16;s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.648">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30286"
                           xFract="0.92192904"
                           y3="4.16819"
                           yFract="0.9422192"
                           z3="4.36902"
                           zFract="0.25944957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91021"
                           xFract="0.20426536"
                           y3="0.23073"
                           yFract="0.05215668"
                           z3="6.34247"
                           zFract="0.37664079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.40406"
                           xFract="0.50767576"
                           y3="2.05981"
                           yFract="0.46562003"
                           z3="0.0639"
                           zFract="0.00379463"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11009"
                           xFract="0.14887316"
                           y3="1.50785"
                           yFract="0.34084923"
                           z3="1.9837"
                           zFract="0.1177999"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83151"
                           xFract="0.81084679"
                           y3="4.00178"
                           yFract="0.90460214"
                           z3="12.69804"
                           zFract="0.7540595"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86049"
                           xFract="0.46658754"
                           y3="0.90572"
                           yFract="0.20473827"
                           z3="14.79777"
                           zFract="0.87874972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2328"
                           xFract="0.87349696"
                           y3="3.86103"
                           yFract="0.87278571"
                           z3="8.5226"
                           zFract="0.50610547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.52725"
                           xFract="0.01096663"
                           y3="1.01025"
                           yFract="0.22836674"
                           z3="10.52021"
                           zFract="0.6247314"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.61075"
                           xFract="0.92547202"
                           y3="1.93421"
                           yFract="0.43722866"
                           z3="4.13651"
                           zFract="0.24564222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.23628"
                           xFract="0.21764928"
                           y3="2.33492"
                           yFract="0.52780824"
                           z3="6.15145"
                           zFract="0.36529727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08178"
                           xFract="0.48726896"
                           y3="4.16951"
                           yFract="0.94251709"
                           z3="0.06095"
                           zFract="0.00361945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.35783"
                           xFract="0.15875898"
                           y3="3.75646"
                           yFract="0.84914689"
                           z3="2.03408"
                           zFract="0.12079166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22241"
                           xFract="0.82922175"
                           y3="1.75525"
                           yFract="0.39677469"
                           z3="12.62081"
                           zFract="0.74947328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47098"
                           xFract="0.45296275"
                           y3="3.19187"
                           yFract="0.72152181"
                           z3="14.77141"
                           zFract="0.87718436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.41318"
                           xFract="0.86127144"
                           y3="1.70839"
                           yFract="0.38618204"
                           z3="8.48875"
                           zFract="0.50409533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69448"
                           xFract="0.02827561"
                           y3="3.18509"
                           yFract="0.71998871"
                           z3="10.6465"
                           zFract="0.632231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25756"
                           xFract="0.40482248"
                           y3="4.02781"
                           yFract="0.91048575"
                           z3="4.36868"
                           zFract="0.25942938"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51041"
                           xFract="0.70364176"
                           y3="0.14534"
                           yFract="0.03285486"
                           z3="6.45308"
                           zFract="0.38320924"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.14364"
                           xFract="0.01610176"
                           y3="2.1233"
                           yFract="0.47997138"
                           z3="16.69176"
                           zFract="0.99122229"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49834"
                           xFract="0.64637615"
                           y3="1.39163"
                           yFract="0.31457829"
                           z3="2.05256"
                           zFract="0.12188908"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57904"
                           xFract="0.34130367"
                           y3="4.02264"
                           yFract="0.90931701"
                           z3="12.7084"
                           zFract="0.75467472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4817"
                           xFract="0.01840421"
                           y3="0.99716"
                           yFract="0.22540775"
                           z3="14.60777"
                           zFract="0.86746677"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.39137"
                           xFract="0.35468734"
                           y3="3.8160"
                           yFract="0.86260611"
                           z3="8.41268"
                           zFract="0.49957799"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18489"
                           xFract="0.54762044"
                           y3="1.06079"
                           yFract="0.23979189"
                           z3="10.57326"
                           zFract="0.62788172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20811"
                           xFract="0.46071896"
                           y3="1.98375"
                           yFract="0.44842664"
                           z3="4.22209"
                           zFract="0.25072429"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31178"
                           xFract="0.72803784"
                           y3="2.43727"
                           yFract="0.55094501"
                           z3="6.36124"
                           zFract="0.37775542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.37106"
                           xFract="0.01572888"
                           y3="4.24595"
                           yFract="0.9597958"
                           z3="16.71172"
                           zFract="0.99240759"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27047"
                           xFract="0.67310562"
                           y3="3.75485"
                           yFract="0.84878353"
                           z3="2.10788"
                           zFract="0.1251742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65056"
                           xFract="0.32768244"
                           y3="1.7724"
                           yFract="0.40065088"
                           z3="12.4519"
                           zFract="0.73944274"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04768"
                           xFract="0.95244392"
                           y3="3.14811"
                           yFract="0.71163044"
                           z3="14.5757"
                           zFract="0.86556233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86329"
                           xFract="0.36038381"
                           y3="1.69327"
                           yFract="0.3827636"
                           z3="8.50414"
                           zFract="0.50500924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91269"
                           xFract="0.54341137"
                           y3="3.22706"
                           yFract="0.7294766"
                           z3="10.42212"
                           zFract="0.61890643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s16;s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.649">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30563"
                           xFract="0.92142356"
                           y3="4.15892"
                           yFract="0.94012371"
                           z3="4.35951"
                           zFract="0.25888483"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.91518"
                           xFract="0.20639681"
                           y3="0.24098"
                           yFract="0.05447369"
                           z3="6.34778"
                           zFract="0.37695612"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.39096"
                           xFract="0.50597023"
                           y3="2.06741"
                           yFract="0.46733801"
                           z3="0.06001"
                           zFract="0.00356363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11435"
                           xFract="0.14793748"
                           y3="1.50695"
                           yFract="0.34064578"
                           z3="1.9797"
                           zFract="0.11756236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8278"
                           xFract="0.81028326"
                           y3="4.00322"
                           yFract="0.90492765"
                           z3="12.7034"
                           zFract="0.7543778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86284"
                           xFract="0.46744883"
                           y3="0.90927"
                           yFract="0.20554075"
                           z3="14.79513"
                           zFract="0.87859295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23447"
                           xFract="0.87415166"
                           y3="3.86393"
                           yFract="0.87344126"
                           z3="8.51297"
                           zFract="0.50553361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53696"
                           xFract="0.00819433"
                           y3="1.00254"
                           yFract="0.22662389"
                           z3="10.52157"
                           zFract="0.62481216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59996"
                           xFract="0.92452501"
                           y3="1.94452"
                           yFract="0.43955923"
                           z3="4.13145"
                           zFract="0.24534173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.22144"
                           xFract="0.21947391"
                           y3="2.32536"
                           yFract="0.52564721"
                           z3="6.14415"
                           zFract="0.36486377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08571"
                           xFract="0.48856501"
                           y3="4.17417"
                           yFract="0.94357048"
                           z3="0.06709"
                           zFract="0.00398407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33654"
                           xFract="0.16221363"
                           y3="3.75015"
                           yFract="0.84772052"
                           z3="2.01971"
                           zFract="0.11993831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22072"
                           xFract="0.82851679"
                           y3="1.75194"
                           yFract="0.39602647"
                           z3="12.63139"
                           zFract="0.75010157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46974"
                           xFract="0.45298448"
                           y3="3.19421"
                           yFract="0.72205077"
                           z3="14.77395"
                           zFract="0.8773352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.42823"
                           xFract="0.86390236"
                           y3="1.7056"
                           yFract="0.38555137"
                           z3="8.4825"
                           zFract="0.50372418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.69781"
                           xFract="0.02613856"
                           y3="3.17195"
                           yFract="0.71701842"
                           z3="10.65209"
                           zFract="0.63256295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27093"
                           xFract="0.40256339"
                           y3="4.03098"
                           yFract="0.91120233"
                           z3="4.36503"
                           zFract="0.25921263"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51471"
                           xFract="0.70642532"
                           y3="0.16252"
                           yFract="0.0367384"
                           z3="6.45504"
                           zFract="0.38332564"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.15237"
                           xFract="0.01499968"
                           y3="2.12867"
                           yFract="0.48118526"
                           z3="16.68973"
                           zFract="0.99110174"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49471"
                           xFract="0.64629168"
                           y3="1.39717"
                           yFract="0.31583061"
                           z3="2.05638"
                           zFract="0.12211592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57876"
                           xFract="0.34035482"
                           y3="4.01376"
                           yFract="0.90730968"
                           z3="12.71346"
                           zFract="0.7549752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48205"
                           xFract="0.01895055"
                           y3="1.0026"
                           yFract="0.22663746"
                           z3="14.61648"
                           zFract="0.86798401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38718"
                           xFract="0.35493456"
                           y3="3.81093"
                           yFract="0.86146004"
                           z3="8.41411"
                           zFract="0.49966291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18577"
                           xFract="0.54656979"
                           y3="1.04997"
                           yFract="0.23734603"
                           z3="10.57853"
                           zFract="0.62819467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21131"
                           xFract="0.46130924"
                           y3="1.98343"
                           yFract="0.4483543"
                           z3="4.23586"
                           zFract="0.25154201"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.31882"
                           xFract="0.72796591"
                           y3="2.42444"
                           yFract="0.54804479"
                           z3="6.36143"
                           zFract="0.37776671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.38072"
                           xFract="0.0142153"
                           y3="4.24929"
                           yFract="0.9605508"
                           z3="16.70469"
                           zFract="0.99199012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26881"
                           xFract="0.67264502"
                           y3="3.75365"
                           yFract="0.84851227"
                           z3="2.10199"
                           zFract="0.12482442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65306"
                           xFract="0.32900033"
                           y3="1.77973"
                           yFract="0.40230783"
                           z3="12.45863"
                           zFract="0.7398424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04074"
                           xFract="0.95190135"
                           y3="3.15533"
                           yFract="0.71326252"
                           z3="14.57597"
                           zFract="0.86557837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.86916"
                           xFract="0.36031793"
                           y3="1.68252"
                           yFract="0.38033357"
                           z3="8.50491"
                           zFract="0.50505497"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90977"
                           xFract="0.54343312"
                           y3="3.23231"
                           yFract="0.73066336"
                           z3="10.41854"
                           zFract="0.61869384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s16;s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.650">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30838"
                           xFract="0.92097181"
                           y3="4.15016"
                           yFract="0.93814352"
                           z3="4.34914"
                           zFract="0.25826902"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92112"
                           xFract="0.20867295"
                           y3="0.25083"
                           yFract="0.05670028"
                           z3="6.35389"
                           zFract="0.37731895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.37805"
                           xFract="0.50431433"
                           y3="2.07512"
                           yFract="0.46908085"
                           z3="0.05569"
                           zFract="0.00330709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11807"
                           xFract="0.1471143"
                           y3="1.50611"
                           yFract="0.3404559"
                           z3="1.97645"
                           zFract="0.11736937"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82481"
                           xFract="0.80981547"
                           y3="4.00426"
                           yFract="0.90516274"
                           z3="12.70751"
                           zFract="0.75462187"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86595"
                           xFract="0.4685188"
                           y3="0.91335"
                           yFract="0.20646303"
                           z3="14.79233"
                           zFract="0.87842667"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23597"
                           xFract="0.87481603"
                           y3="3.86721"
                           yFract="0.8741827"
                           z3="8.5029"
                           zFract="0.50493561"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54536"
                           xFract="0.00565361"
                           y3="0.99461"
                           yFract="0.22483131"
                           z3="10.52288"
                           zFract="0.62488996"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58979"
                           xFract="0.92362929"
                           y3="1.95421"
                           yFract="0.44174965"
                           z3="4.1264"
                           zFract="0.24504184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.20744"
                           xFract="0.22121773"
                           y3="2.31654"
                           yFract="0.52365345"
                           z3="6.13845"
                           zFract="0.36452528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09011"
                           xFract="0.49011018"
                           y3="4.18022"
                           yFract="0.94493809"
                           z3="0.07298"
                           zFract="0.00433384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.31583"
                           xFract="0.16547561"
                           y3="3.74314"
                           yFract="0.84613591"
                           z3="2.00651"
                           zFract="0.11915445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21907"
                           xFract="0.82784792"
                           y3="1.74888"
                           yFract="0.39533476"
                           z3="12.64226"
                           zFract="0.75074707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.46959"
                           xFract="0.45318004"
                           y3="3.1962"
                           yFract="0.72250061"
                           z3="14.77615"
                           zFract="0.87746584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.44314"
                           xFract="0.86645275"
                           y3="1.70234"
                           yFract="0.38481445"
                           z3="8.47588"
                           zFract="0.50333106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70081"
                           xFract="0.02420853"
                           y3="3.16007"
                           yFract="0.71433295"
                           z3="10.65715"
                           zFract="0.63286344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.28368"
                           xFract="0.40052401"
                           y3="4.03502"
                           yFract="0.91211557"
                           z3="4.36042"
                           zFract="0.25893887"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51882"
                           xFract="0.70917847"
                           y3="0.17976"
                           yFract="0.0406355"
                           z3="6.45685"
                           zFract="0.38343312"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.16153"
                           xFract="0.01370152"
                           y3="2.13305"
                           yFract="0.48217536"
                           z3="16.68789"
                           zFract="0.99099247"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4911"
                           xFract="0.64626312"
                           y3="1.40317"
                           yFract="0.31718691"
                           z3="2.06039"
                           zFract="0.12235405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57926"
                           xFract="0.33924876"
                           y3="4.00484"
                           yFract="0.90529332"
                           z3="12.71782"
                           zFract="0.75523412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4840"
                           xFract="0.01916672"
                           y3="1.00789"
                           yFract="0.22783327"
                           z3="14.62527"
                           zFract="0.86850599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.38311"
                           xFract="0.35523966"
                           y3="3.80658"
                           yFract="0.86047672"
                           z3="8.41549"
                           zFract="0.49974486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18533"
                           xFract="0.54516578"
                           y3="1.03831"
                           yFract="0.23471029"
                           z3="10.58318"
                           zFract="0.62847081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21353"
                           xFract="0.4616116"
                           y3="1.98226"
                           yFract="0.44808983"
                           z3="4.24838"
                           zFract="0.2522855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.32585"
                           xFract="0.7279022"
                           y3="2.4117"
                           yFract="0.54516492"
                           z3="6.36185"
                           zFract="0.37779165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.39117"
                           xFract="0.01262505"
                           y3="4.25332"
                           yFract="0.96146178"
                           z3="16.69819"
                           zFract="0.99160413"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26725"
                           xFract="0.67210002"
                           y3="3.75153"
                           yFract="0.84803304"
                           z3="2.09679"
                           zFract="0.12451563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65583"
                           xFract="0.33036542"
                           y3="1.78701"
                           yFract="0.40395347"
                           z3="12.46621"
                           zFract="0.74029253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03419"
                           xFract="0.95136167"
                           y3="3.1619"
                           yFract="0.71474766"
                           z3="14.5769"
                           zFract="0.86563359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.87521"
                           xFract="0.36025564"
                           y3="1.67149"
                           yFract="0.37784024"
                           z3="8.50497"
                           zFract="0.50505853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90615"
                           xFract="0.54328958"
                           y3="3.23731"
                           yFract="0.73179361"
                           z3="10.41601"
                           zFract="0.6185436"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s16;s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.651">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31108"
                           xFract="0.92058262"
                           y3="4.14204"
                           yFract="0.93630799"
                           z3="4.33804"
                           zFract="0.25760986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.92797"
                           xFract="0.21105943"
                           y3="0.26008"
                           yFract="0.05879125"
                           z3="6.36069"
                           zFract="0.37772276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.3654"
                           xFract="0.50271272"
                           y3="2.08286"
                           yFract="0.47083047"
                           z3="0.05098"
                           zFract="0.00302739"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12122"
                           xFract="0.14640043"
                           y3="1.50525"
                           yFract="0.3402615"
                           z3="1.97396"
                           zFract="0.1172215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82256"
                           xFract="0.80945299"
                           y3="4.00495"
                           yFract="0.90531871"
                           z3="12.71038"
                           zFract="0.7547923"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86979"
                           xFract="0.46979045"
                           y3="0.91795"
                           yFract="0.20750286"
                           z3="14.7894"
                           zFract="0.87825268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23732"
                           xFract="0.87548042"
                           y3="3.87075"
                           yFract="0.87498292"
                           z3="8.49247"
                           zFract="0.50431623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.55233"
                           xFract="0.00337476"
                           y3="0.98652"
                           yFract="0.22300257"
                           z3="10.52421"
                           zFract="0.62496894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58039"
                           xFract="0.92280407"
                           y3="1.96319"
                           yFract="0.44377958"
                           z3="4.12139"
                           zFract="0.24474433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.19439"
                           xFract="0.22288183"
                           y3="2.30866"
                           yFract="0.52187218"
                           z3="6.13433"
                           zFract="0.36428062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09488"
                           xFract="0.49188828"
                           y3="4.18769"
                           yFract="0.94662668"
                           z3="0.07846"
                           zFract="0.00465926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29587"
                           xFract="0.16852069"
                           y3="3.73551"
                           yFract="0.84441116"
                           z3="1.99449"
                           zFract="0.11844065"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21743"
                           xFract="0.82720362"
                           y3="1.74602"
                           yFract="0.39468825"
                           z3="12.65336"
                           zFract="0.75140623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47048"
                           xFract="0.45354528"
                           y3="3.19789"
                           yFract="0.72288263"
                           z3="14.77803"
                           zFract="0.87757748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.45782"
                           xFract="0.86891065"
                           y3="1.69866"
                           yFract="0.38398259"
                           z3="8.4690"
                           zFract="0.50292249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70351"
                           xFract="0.02247964"
                           y3="3.14945"
                           yFract="0.7119323"
                           z3="10.66165"
                           zFract="0.63313067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2957"
                           xFract="0.39872135"
                           y3="4.03989"
                           yFract="0.91321643"
                           z3="4.35494"
                           zFract="0.25861345"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52274"
                           xFract="0.71188085"
                           y3="0.19688"
                           yFract="0.04450547"
                           z3="6.45838"
                           zFract="0.38352398"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.17111"
                           xFract="0.01221942"
                           y3="2.13653"
                           yFract="0.48296201"
                           z3="16.68626"
                           zFract="0.99089568"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48747"
                           xFract="0.6462815"
                           y3="1.40962"
                           yFract="0.31864493"
                           z3="2.06449"
                           zFract="0.12259753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58058"
                           xFract="0.33798442"
                           y3="3.99594"
                           yFract="0.90328147"
                           z3="12.72146"
                           zFract="0.75545028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4875"
                           xFract="0.01906136"
                           y3="1.01302"
                           yFract="0.2289929"
                           z3="14.63405"
                           zFract="0.86902738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37913"
                           xFract="0.35560966"
                           y3="3.80296"
                           yFract="0.85965842"
                           z3="8.41678"
                           zFract="0.49982146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18353"
                           xFract="0.54341302"
                           y3="1.02592"
                           yFract="0.23190953"
                           z3="10.58721"
                           zFract="0.62871013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21471"
                           xFract="0.46161542"
                           y3="1.98025"
                           yFract="0.44763547"
                           z3="4.25954"
                           zFract="0.25294822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3329"
                           xFract="0.72787744"
                           y3="2.39927"
                           yFract="0.54235512"
                           z3="6.36254"
                           zFract="0.37783262"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.40232"
                           xFract="0.01097236"
                           y3="4.25801"
                           yFract="0.96252195"
                           z3="16.69232"
                           zFract="0.99125554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2659"
                           xFract="0.67149553"
                           y3="3.74852"
                           yFract="0.84735263"
                           z3="2.09235"
                           zFract="0.12425196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65882"
                           xFract="0.33175889"
                           y3="1.79416"
                           yFract="0.40556973"
                           z3="12.47456"
                           zFract="0.74078838"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02808"
                           xFract="0.95083465"
                           y3="3.16782"
                           yFract="0.71608588"
                           z3="14.5785"
                           zFract="0.86572861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.88149"
                           xFract="0.3602169"
                           y3="1.66027"
                           yFract="0.37530396"
                           z3="8.50441"
                           zFract="0.50502528"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90186"
                           xFract="0.54297192"
                           y3="3.24193"
                           yFract="0.73283796"
                           z3="10.41451"
                           zFract="0.61845452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7s16;s13s15;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.652">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31366"
                           xFract="0.92025469"
                           y3="4.13467"
                           yFract="0.93464201"
                           z3="4.32637"
                           zFract="0.25691685"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.93568"
                           xFract="0.21352157"
                           y3="0.26851"
                           yFract="0.06069685"
                           z3="6.36805"
                           zFract="0.37815983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.35305"
                           xFract="0.50116193"
                           y3="2.09053"
                           yFract="0.47256427"
                           z3="0.04593"
                           zFract="0.0027275"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12377"
                           xFract="0.1457916"
                           y3="1.50428"
                           yFract="0.34004223"
                           z3="1.97224"
                           zFract="0.11711936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82106"
                           xFract="0.80920342"
                           y3="4.00534"
                           yFract="0.90540687"
                           z3="12.71202"
                           zFract="0.75488969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8743"
                           xFract="0.47124752"
                           y3="0.92303"
                           yFract="0.2086512"
                           z3="14.78637"
                           zFract="0.87807274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23852"
                           xFract="0.87612901"
                           y3="3.87441"
                           yFract="0.87581026"
                           z3="8.48176"
                           zFract="0.50368023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.55777"
                           xFract="0.00138186"
                           y3="0.97831"
                           yFract="0.2211467"
                           z3="10.52561"
                           zFract="0.62505208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5719"
                           xFract="0.92207335"
                           y3="1.97143"
                           yFract="0.44564223"
                           z3="4.11648"
                           zFract="0.24445276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.18239"
                           xFract="0.22446469"
                           y3="2.30188"
                           yFract="0.52033957"
                           z3="6.13179"
                           zFract="0.36412978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09992"
                           xFract="0.49388198"
                           y3="4.1966"
                           yFract="0.94864079"
                           z3="0.08339"
                           zFract="0.00495203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27684"
                           xFract="0.17131816"
                           y3="3.7273"
                           yFract="0.84255529"
                           z3="1.98367"
                           zFract="0.11779812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21579"
                           xFract="0.82658192"
                           y3="1.74336"
                           yFract="0.39408696"
                           z3="12.66463"
                           zFract="0.75207549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47234"
                           xFract="0.4540699"
                           y3="3.19931"
                           yFract="0.72320362"
                           z3="14.77964"
                           zFract="0.87767309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.4722"
                           xFract="0.87127025"
                           y3="1.69463"
                           yFract="0.38307161"
                           z3="8.46196"
                           zFract="0.50250443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70596"
                           xFract="0.02093984"
                           y3="3.14007"
                           yFract="0.70981195"
                           z3="10.66556"
                           zFract="0.63336286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30686"
                           xFract="0.39717521"
                           y3="4.04554"
                           yFract="0.91449361"
                           z3="4.34868"
                           zFract="0.2582417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52652"
                           xFract="0.71451967"
                           y3="0.21368"
                           yFract="0.04830311"
                           z3="6.45954"
                           zFract="0.38359286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.18113"
                           xFract="0.01055738"
                           y3="2.13918"
                           yFract="0.48356104"
                           z3="16.68488"
                           zFract="0.99081373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48378"
                           xFract="0.64633448"
                           y3="1.41648"
                           yFract="0.32019563"
                           z3="2.06862"
                           zFract="0.12284278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58274"
                           xFract="0.33656243"
                           y3="3.9871"
                           yFract="0.90128319"
                           z3="12.72438"
                           zFract="0.75562368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49249"
                           xFract="0.01864623"
                           y3="1.01799"
                           yFract="0.23011637"
                           z3="14.64274"
                           zFract="0.86954343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37523"
                           xFract="0.35604084"
                           y3="3.80002"
                           yFract="0.85899383"
                           z3="8.41794"
                           zFract="0.49989035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.18034"
                           xFract="0.54131355"
                           y3="1.01287"
                           yFract="0.22895958"
                           z3="10.59065"
                           zFract="0.62891441"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21479"
                           xFract="0.46131009"
                           y3="1.97741"
                           yFract="0.44699348"
                           z3="4.26923"
                           zFract="0.25352365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.33999"
                           xFract="0.72791476"
                           y3="2.38732"
                           yFract="0.53965382"
                           z3="6.36351"
                           zFract="0.37789023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.41405"
                           xFract="0.00927846"
                           y3="4.26334"
                           yFract="0.9637268"
                           z3="16.68716"
                           zFract="0.99094912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26486"
                           xFract="0.67085453"
                           y3="3.74465"
                           yFract="0.84647782"
                           z3="2.08869"
                           zFract="0.12403462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66202"
                           xFract="0.33316747"
                           y3="1.80108"
                           yFract="0.40713399"
                           z3="12.48357"
                           zFract="0.74132343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02245"
                           xFract="0.9503304"
                           y3="3.17311"
                           yFract="0.71728168"
                           z3="14.58077"
                           zFract="0.86586341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.88804"
                           xFract="0.36022198"
                           y3="1.64897"
                           yFract="0.3727496"
                           z3="8.50331"
                           zFract="0.50495996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89698"
                           xFract="0.54248112"
                           y3="3.24604"
                           yFract="0.73376702"
                           z3="10.41402"
                           zFract="0.61842542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7;s8;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s13s15;s1s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s8s13s21s22s24;s5s6s13s14;s2s7s8s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.653">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31608"
                           xFract="0.91998813"
                           y3="4.12812"
                           yFract="0.93316138"
                           z3="4.31424"
                           zFract="0.25619652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.94421"
                           xFract="0.21603009"
                           y3="0.27593"
                           yFract="0.06237414"
                           z3="6.37583"
                           zFract="0.37862184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.34103"
                           xFract="0.49965992"
                           y3="2.09806"
                           yFract="0.47426643"
                           z3="0.04061"
                           zFract="0.00241158"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12571"
                           xFract="0.14528297"
                           y3="1.50314"
                           yFract="0.33978453"
                           z3="1.97129"
                           zFract="0.11706295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82034"
                           xFract="0.80907716"
                           y3="4.00547"
                           yFract="0.90543626"
                           z3="12.71244"
                           zFract="0.75491463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87941"
                           xFract="0.47287177"
                           y3="0.92855"
                           yFract="0.20989899"
                           z3="14.78327"
                           zFract="0.87788865"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23959"
                           xFract="0.87675215"
                           y3="3.87807"
                           yFract="0.8766376"
                           z3="8.47087"
                           zFract="0.50303354"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54654"
                           xFract="0.99969021"
                           y3="0.97003"
                           yFract="0.21927613"
                           z3="10.52712"
                           zFract="0.62514175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56443"
                           xFract="0.9214519"
                           y3="1.97887"
                           yFract="0.44732404"
                           z3="4.11173"
                           zFract="0.24417068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.17153"
                           xFract="0.22597019"
                           y3="2.29639"
                           yFract="0.51909856"
                           z3="6.13081"
                           zFract="0.36407159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10513"
                           xFract="0.49607399"
                           y3="4.20697"
                           yFract="0.95098492"
                           z3="0.0876"
                           zFract="0.00520203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25889"
                           xFract="0.17384656"
                           y3="3.71858"
                           yFract="0.84058414"
                           z3="1.97402"
                           zFract="0.11722506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21415"
                           xFract="0.8259783"
                           y3="1.74086"
                           yFract="0.39352184"
                           z3="12.67599"
                           zFract="0.75275009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47512"
                           xFract="0.45474975"
                           y3="3.20051"
                           yFract="0.72347488"
                           z3="14.7810"
                           zFract="0.87775385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48621"
                           xFract="0.87352465"
                           y3="1.69031"
                           yFract="0.38209508"
                           z3="8.45486"
                           zFract="0.5020828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.70821"
                           xFract="0.01957482"
                           y3="3.13189"
                           yFract="0.70796286"
                           z3="10.66885"
                           zFract="0.63355823"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31708"
                           xFract="0.39589559"
                           y3="4.05192"
                           yFract="0.9159358"
                           z3="4.34171"
                           zFract="0.2578278"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53019"
                           xFract="0.71708156"
                           y3="0.22999"
                           yFract="0.05198998"
                           z3="6.46021"
                           zFract="0.38363265"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.19156"
                           xFract="0.00873256"
                           y3="2.1411"
                           yFract="0.48399505"
                           z3="16.68378"
                           zFract="0.9907484"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4800"
                           xFract="0.64641392"
                           y3="1.42373"
                           yFract="0.32183449"
                           z3="2.07269"
                           zFract="0.12308448"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58575"
                           xFract="0.3349876"
                           y3="3.97838"
                           yFract="0.89931204"
                           z3="12.72658"
                           zFract="0.75575432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49891"
                           xFract="0.01793307"
                           y3="1.0228"
                           yFract="0.23120367"
                           z3="14.65128"
                           zFract="0.87005057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.37139"
                           xFract="0.35653488"
                           y3="3.79774"
                           yFract="0.85847844"
                           z3="8.41895"
                           zFract="0.49995033"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.17576"
                           xFract="0.53887868"
                           y3="0.99926"
                           yFract="0.22588304"
                           z3="10.59353"
                           zFract="0.62908543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21373"
                           xFract="0.4606923"
                           y3="1.97378"
                           yFract="0.44617292"
                           z3="4.27735"
                           zFract="0.25400585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.34714"
                           xFract="0.72804181"
                           y3="2.37606"
                           yFract="0.5371085"
                           z3="6.36477"
                           zFract="0.37796505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.42627"
                           xFract="0.00755984"
                           y3="4.2693"
                           yFract="0.96507405"
                           z3="16.68281"
                           zFract="0.9906908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26421"
                           xFract="0.67019832"
                           y3="3.73997"
                           yFract="0.8454199"
                           z3="2.08584"
                           zFract="0.12386537"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66538"
                           xFract="0.33457346"
                           y3="1.8077"
                           yFract="0.40863044"
                           z3="12.49318"
                           zFract="0.74189411"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01732"
                           xFract="0.94985508"
                           y3="3.17779"
                           yFract="0.71833959"
                           z3="14.5837"
                           zFract="0.8660374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.8949"
                           xFract="0.36029"
                           y3="1.63769"
                           yFract="0.37019976"
                           z3="8.50177"
                           zFract="0.50486851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89156"
                           xFract="0.54181002"
                           y3="3.24949"
                           yFract="0.7345469"
                           z3="10.41448"
                           zFract="0.61845274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s8s13s15;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.654">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3183"
                           xFract="0.91978414"
                           y3="4.12247"
                           yFract="0.9318842"
                           z3="4.30177"
                           zFract="0.255456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.95351"
                           xFract="0.21855711"
                           y3="0.28218"
                           yFract="0.06378695"
                           z3="6.38392"
                           zFract="0.37910225"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.32938"
                           xFract="0.49820886"
                           y3="2.1054"
                           yFract="0.47592563"
                           z3="0.03505"
                           zFract="0.00208141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12703"
                           xFract="0.14486519"
                           y3="1.50173"
                           yFract="0.3394658"
                           z3="1.97109"
                           zFract="0.11705107"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82039"
                           xFract="0.80907904"
                           y3="4.0054"
                           yFract="0.90542044"
                           z3="12.71167"
                           zFract="0.75486891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88503"
                           xFract="0.47464108"
                           y3="0.93447"
                           yFract="0.21123721"
                           z3="14.78012"
                           zFract="0.87770159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24053"
                           xFract="0.87733515"
                           y3="3.8816"
                           yFract="0.87743556"
                           z3="8.45989"
                           zFract="0.50238151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.5443"
                           xFract="0.99831585"
                           y3="0.96175"
                           yFract="0.21740444"
                           z3="10.5288"
                           zFract="0.62524151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55809"
                           xFract="0.92095898"
                           y3="1.98549"
                           yFract="0.44882048"
                           z3="4.10719"
                           zFract="0.24390108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16189"
                           xFract="0.22739735"
                           y3="2.29232"
                           yFract="0.51817854"
                           z3="6.13137"
                           zFract="0.36410484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11042"
                           xFract="0.49844667"
                           y3="4.2188"
                           yFract="0.95365909"
                           z3="0.09099"
                           zFract="0.00540334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24215"
                           xFract="0.17608609"
                           y3="3.7094"
                           yFract="0.83850901"
                           z3="1.96555"
                           zFract="0.11672208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2125"
                           xFract="0.82538742"
                           y3="1.73849"
                           yFract="0.3929861"
                           z3="12.68734"
                           zFract="0.7534241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47876"
                           xFract="0.45557762"
                           y3="3.20153"
                           yFract="0.72370545"
                           z3="14.78214"
                           zFract="0.87782155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49981"
                           xFract="0.87567392"
                           y3="1.68577"
                           yFract="0.38106881"
                           z3="8.4478"
                           zFract="0.50166355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71032"
                           xFract="0.01836493"
                           y3="3.12484"
                           yFract="0.70636921"
                           z3="10.67152"
                           zFract="0.63371678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32628"
                           xFract="0.39489477"
                           y3="4.0590"
                           yFract="0.91753623"
                           z3="4.33411"
                           zFract="0.25737648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53379"
                           xFract="0.71955177"
                           y3="0.24561"
                           yFract="0.05552088"
                           z3="6.46026"
                           zFract="0.38363562"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.20243"
                           xFract="0.00675153"
                           y3="2.1424"
                           yFract="0.48428891"
                           z3="16.68301"
                           zFract="0.99070268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47609"
                           xFract="0.64650748"
                           y3="1.43133"
                           yFract="0.32355247"
                           z3="2.07663"
                           zFract="0.12331845"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58961"
                           xFract="0.33326445"
                           y3="3.96982"
                           yFract="0.89737705"
                           z3="12.7281"
                           zFract="0.75584459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50668"
                           xFract="0.01693641"
                           y3="1.02744"
                           yFract="0.23225254"
                           z3="14.65957"
                           zFract="0.87054286"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36759"
                           xFract="0.35709004"
                           y3="3.79607"
                           yFract="0.85810094"
                           z3="8.41977"
                           zFract="0.49999902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16981"
                           xFract="0.53612248"
                           y3="0.98518"
                           yFract="0.22270026"
                           z3="10.5959"
                           zFract="0.62922617"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2115"
                           xFract="0.45975843"
                           y3="1.96938"
                           yFract="0.4451783"
                           z3="4.28385"
                           zFract="0.25439184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.35434"
                           xFract="0.7282736"
                           y3="2.36564"
                           yFract="0.53475307"
                           z3="6.3663"
                           zFract="0.37805591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.43886"
                           xFract="0.00583548"
                           y3="4.27585"
                           yFract="0.96655468"
                           z3="16.67935"
                           zFract="0.99048533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26402"
                           xFract="0.66954288"
                           y3="3.7345"
                           yFract="0.84418341"
                           z3="2.08382"
                           zFract="0.12374542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66886"
                           xFract="0.33596"
                           y3="1.81394"
                           yFract="0.410041"
                           z3="12.50331"
                           zFract="0.74249567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01274"
                           xFract="0.94942527"
                           y3="3.18192"
                           yFract="0.71927318"
                           z3="14.58728"
                           zFract="0.86625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90213"
                           xFract="0.36044402"
                           y3="1.62653"
                           yFract="0.36767705"
                           z3="8.49986"
                           zFract="0.50475508"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88567"
                           xFract="0.540961"
                           y3="3.25218"
                           yFract="0.73515497"
                           z3="10.41586"
                           zFract="0.61853469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s8s13s15;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.655">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32026"
                           xFract="0.91963888"
                           y3="4.11779"
                           yFract="0.93082629"
                           z3="4.28906"
                           zFract="0.25470123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.96354"
                           xFract="0.22107672"
                           y3="0.2871"
                           yFract="0.06489912"
                           z3="6.39219"
                           zFract="0.37959336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.31811"
                           xFract="0.49680507"
                           y3="2.1125"
                           yFract="0.47753058"
                           z3="0.0293"
                           zFract="0.00173995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12772"
                           xFract="0.14453119"
                           y3="1.49997"
                           yFract="0.33906795"
                           z3="1.97162"
                           zFract="0.11708254"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82122"
                           xFract="0.80921666"
                           y3="4.00518"
                           yFract="0.9053707"
                           z3="12.70976"
                           zFract="0.75475548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89109"
                           xFract="0.47653608"
                           y3="0.94074"
                           yFract="0.21265454"
                           z3="14.77696"
                           zFract="0.87751394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24134"
                           xFract="0.87786331"
                           y3="3.88487"
                           yFract="0.87817474"
                           z3="8.44889"
                           zFract="0.50172828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54369"
                           xFract="0.99726737"
                           y3="0.95353"
                           yFract="0.21554631"
                           z3="10.53066"
                           zFract="0.62535196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55297"
                           xFract="0.92060768"
                           y3="1.99125"
                           yFract="0.45012253"
                           z3="4.10293"
                           zFract="0.2436481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15351"
                           xFract="0.2287553"
                           y3="2.28982"
                           yFract="0.51761341"
                           z3="6.13345"
                           zFract="0.36422836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1157"
                           xFract="0.50098354"
                           y3="4.2321"
                           yFract="0.95666556"
                           z3="0.09344"
                           zFract="0.00554883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.22674"
                           xFract="0.17802231"
                           y3="3.69984"
                           yFract="0.83634797"
                           z3="1.95823"
                           zFract="0.11628739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21081"
                           xFract="0.82480114"
                           y3="1.73623"
                           yFract="0.39247522"
                           z3="12.69858"
                           zFract="0.75409157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48319"
                           xFract="0.45654658"
                           y3="3.20243"
                           yFract="0.7239089"
                           z3="14.78305"
                           zFract="0.87787559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.51297"
                           xFract="0.87771897"
                           y3="1.68107"
                           yFract="0.38000638"
                           z3="8.44089"
                           zFract="0.50125321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71235"
                           xFract="0.01728938"
                           y3="3.11884"
                           yFract="0.70501291"
                           z3="10.67354"
                           zFract="0.63383674"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33436"
                           xFract="0.39418555"
                           y3="4.06672"
                           yFract="0.91928134"
                           z3="4.32594"
                           zFract="0.25689131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53738"
                           xFract="0.72192507"
                           y3="0.26039"
                           yFract="0.0588619"
                           z3="6.45961"
                           zFract="0.38359702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.21373"
                           xFract="0.00462642"
                           y3="2.14317"
                           yFract="0.48446297"
                           z3="16.68262"
                           zFract="0.99067952"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47202"
                           xFract="0.64660248"
                           y3="1.43922"
                           yFract="0.325336"
                           z3="2.08037"
                           zFract="0.12354054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59432"
                           xFract="0.33139864"
                           y3="3.96147"
                           yFract="0.89548953"
                           z3="12.72894"
                           zFract="0.75589447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51573"
                           xFract="0.01566996"
                           y3="1.03191"
                           yFract="0.23326298"
                           z3="14.66755"
                           zFract="0.87101675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.36379"
                           xFract="0.35771075"
                           y3="3.79498"
                           yFract="0.85785455"
                           z3="8.42038"
                           zFract="0.50003525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.16251"
                           xFract="0.53306019"
                           y3="0.97073"
                           yFract="0.21943384"
                           z3="10.5978"
                           zFract="0.629339"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2081"
                           xFract="0.45851301"
                           y3="1.96425"
                           yFract="0.44401867"
                           z3="4.28866"
                           zFract="0.25467748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.36161"
                           xFract="0.72863211"
                           y3="2.35622"
                           yFract="0.53262368"
                           z3="6.36808"
                           zFract="0.37816161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.45174"
                           xFract="0.00411877"
                           y3="4.28297"
                           yFract="0.96816415"
                           z3="16.67686"
                           zFract="0.99033747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26432"
                           xFract="0.66889972"
                           y3="3.72829"
                           yFract="0.84277964"
                           z3="2.08263"
                           zFract="0.12367475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67245"
                           xFract="0.33731608"
                           y3="1.81972"
                           yFract="0.41134757"
                           z3="12.51391"
                           zFract="0.74312514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00871"
                           xFract="0.94904549"
                           y3="3.18554"
                           yFract="0.72009147"
                           z3="14.59151"
                           zFract="0.86650119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.90977"
                           xFract="0.3607043"
                           y3="1.6156"
                           yFract="0.36520632"
                           z3="8.49768"
                           zFract="0.50462562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87935"
                           xFract="0.53992721"
                           y3="3.25398"
                           yFract="0.73556186"
                           z3="10.4181"
                           zFract="0.61866771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s8s13s15;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.656">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32193"
                           xFract="0.91954987"
                           y3="4.11411"
                           yFract="0.92999442"
                           z3="4.27621"
                           zFract="0.25393815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.97426"
                           xFract="0.22356864"
                           y3="0.29058"
                           yFract="0.06568578"
                           z3="6.4005"
                           zFract="0.38008684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.30721"
                           xFract="0.49543981"
                           y3="2.1193"
                           yFract="0.47906772"
                           z3="0.02341"
                           zFract="0.00139018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12777"
                           xFract="0.14427388"
                           y3="1.49778"
                           yFract="0.3385729"
                           z3="1.97288"
                           zFract="0.11715737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82283"
                           xFract="0.80949454"
                           y3="4.00485"
                           yFract="0.90529611"
                           z3="12.70674"
                           zFract="0.75457614"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89749"
                           xFract="0.47853155"
                           y3="0.94731"
                           yFract="0.21413969"
                           z3="14.77378"
                           zFract="0.8773251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24202"
                           xFract="0.87832533"
                           y3="3.88778"
                           yFract="0.87883255"
                           z3="8.43795"
                           zFract="0.50107862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54468"
                           xFract="0.99654228"
                           y3="0.9454"
                           yFract="0.21370852"
                           z3="10.53273"
                           zFract="0.62547489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54914"
                           xFract="0.92041173"
                           y3="1.99615"
                           yFract="0.45123017"
                           z3="4.09901"
                           zFract="0.24341532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14642"
                           xFract="0.23004946"
                           y3="2.28899"
                           yFract="0.51742579"
                           z3="6.13701"
                           zFract="0.36443977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12086"
                           xFract="0.50366307"
                           y3="4.24687"
                           yFract="0.96000432"
                           z3="0.09488"
                           zFract="0.00563435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21273"
                           xFract="0.17964716"
                           y3="3.68995"
                           yFract="0.83411234"
                           z3="1.95204"
                           zFract="0.1159198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20909"
                           xFract="0.8242169"
                           y3="1.73404"
                           yFract="0.39198017"
                           z3="12.7096"
                           zFract="0.75474598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48834"
                           xFract="0.45764745"
                           y3="3.20325"
                           yFract="0.72409426"
                           z3="14.78377"
                           zFract="0.87791835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.52567"
                           xFract="0.87966379"
                           y3="1.67628"
                           yFract="0.37892361"
                           z3="8.43424"
                           zFract="0.50085831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71435"
                           xFract="0.01632707"
                           y3="3.11379"
                           yFract="0.70387136"
                           z3="10.67488"
                           zFract="0.63391631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34127"
                           xFract="0.39377318"
                           y3="4.07504"
                           yFract="0.92116207"
                           z3="4.31724"
                           zFract="0.25637467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54101"
                           xFract="0.72419093"
                           y3="0.27415"
                           yFract="0.06197235"
                           z3="6.45813"
                           zFract="0.38350913"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.22545"
                           xFract="0.00237387"
                           y3="2.14354"
                           yFract="0.48454661"
                           z3="16.68266"
                           zFract="0.99068189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46776"
                           xFract="0.64668855"
                           y3="1.44736"
                           yFract="0.32717604"
                           z3="2.08383"
                           zFract="0.12374601"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59984"
                           xFract="0.32940138"
                           y3="3.95336"
                           yFract="0.89365627"
                           z3="12.72914"
                           zFract="0.75590634"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52598"
                           xFract="0.01414825"
                           y3="1.0362"
                           yFract="0.23423273"
                           z3="14.67514"
                           zFract="0.87146747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35996"
                           xFract="0.35839836"
                           y3="3.79443"
                           yFract="0.85773022"
                           z3="8.42079"
                           zFract="0.50005959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.15392"
                           xFract="0.52971258"
                           y3="0.95599"
                           yFract="0.21610186"
                           z3="10.59929"
                           zFract="0.62942748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20351"
                           xFract="0.45695778"
                           y3="1.95844"
                           yFract="0.44270532"
                           z3="4.29178"
                           zFract="0.25486276"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.36892"
                           xFract="0.7291307"
                           y3="2.34797"
                           yFract="0.53075877"
                           z3="6.37008"
                           zFract="0.37828038"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.4648"
                           xFract="0.00242672"
                           y3="4.29062"
                           yFract="0.96989343"
                           z3="16.67543"
                           zFract="0.99025255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26517"
                           xFract="0.66828625"
                           y3="3.72139"
                           yFract="0.8412199"
                           z3="2.08225"
                           zFract="0.12365219"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67611"
                           xFract="0.33862823"
                           y3="1.82499"
                           yFract="0.41253885"
                           z3="12.52493"
                           zFract="0.74377955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00529"
                           xFract="0.94873653"
                           y3="3.18873"
                           yFract="0.72081257"
                           z3="14.59639"
                           zFract="0.86679099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.91784"
                           xFract="0.36108719"
                           y3="1.60501"
                           yFract="0.36281246"
                           z3="8.49531"
                           zFract="0.50448488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87266"
                           xFract="0.53870909"
                           y3="3.25479"
                           yFract="0.73574496"
                           z3="10.42116"
                           zFract="0.61884942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s8s13s15;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.657">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32325"
                           xFract="0.9195099"
                           y3="4.11147"
                           yFract="0.92939765"
                           z3="4.2633"
                           zFract="0.2531715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.98562"
                           xFract="0.2260118"
                           y3="0.29252"
                           yFract="0.06612432"
                           z3="6.40872"
                           zFract="0.38057497"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.29668"
                           xFract="0.49411081"
                           y3="2.12578"
                           yFract="0.48053252"
                           z3="0.01744"
                           zFract="0.00103566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1272"
                           xFract="0.14407917"
                           y3="1.49507"
                           yFract="0.33796031"
                           z3="1.97485"
                           zFract="0.11727435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82521"
                           xFract="0.80991525"
                           y3="4.00445"
                           yFract="0.90520569"
                           z3="12.70266"
                           zFract="0.75433386"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90413"
                           xFract="0.48060113"
                           y3="0.95412"
                           yFract="0.21567909"
                           z3="14.77062"
                           zFract="0.87713745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24257"
                           xFract="0.87870879"
                           y3="3.89022"
                           yFract="0.87938411"
                           z3="8.42716"
                           zFract="0.50043787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54724"
                           xFract="0.9961415"
                           y3="0.93742"
                           yFract="0.21190465"
                           z3="10.53501"
                           zFract="0.62561028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54667"
                           xFract="0.92038255"
                           y3="2.00017"
                           yFract="0.45213889"
                           z3="4.09549"
                           zFract="0.24320629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14062"
                           xFract="0.23128888"
                           y3="2.28991"
                           yFract="0.51763376"
                           z3="6.14204"
                           zFract="0.36473847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12584"
                           xFract="0.50647125"
                           y3="4.26309"
                           yFract="0.96367085"
                           z3="0.09524"
                           zFract="0.00565573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20021"
                           xFract="0.18095093"
                           y3="3.6798"
                           yFract="0.83181794"
                           z3="1.94693"
                           zFract="0.11561635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20734"
                           xFract="0.82363244"
                           y3="1.7319"
                           yFract="0.39149643"
                           z3="12.72029"
                           zFract="0.7553808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49414"
                           xFract="0.45887218"
                           y3="3.20404"
                           yFract="0.72427284"
                           z3="14.78426"
                           zFract="0.87794744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.53789"
                           xFract="0.88151351"
                           y3="1.67148"
                           yFract="0.37783857"
                           z3="8.42797"
                           zFract="0.50048597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7164"
                           xFract="0.01544992"
                           y3="3.10958"
                           yFract="0.70291969"
                           z3="10.67554"
                           zFract="0.63395551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34693"
                           xFract="0.39366543"
                           y3="4.08389"
                           yFract="0.92316261"
                           z3="4.30808"
                           zFract="0.25583072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54476"
                           xFract="0.7263469"
                           y3="0.28673"
                           yFract="0.06481605"
                           z3="6.45572"
                           zFract="0.38336602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-1.23759"
                           xFract="0.00000746"
                           y3="2.14363"
                           yFract="0.48456695"
                           z3="16.6832"
                           zFract="0.99071396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46328"
                           xFract="0.64675076"
                           y3="1.45567"
                           yFract="0.32905452"
                           z3="2.08695"
                           zFract="0.12393129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60616"
                           xFract="0.32727916"
                           y3="3.94553"
                           yFract="0.8918863"
                           z3="12.72875"
                           zFract="0.75588318"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53732"
                           xFract="0.01239168"
                           y3="1.0403"
                           yFract="0.23515953"
                           z3="14.68228"
                           zFract="0.87189147"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35607"
                           xFract="0.35915085"
                           y3="3.79435"
                           yFract="0.85771214"
                           z3="8.42097"
                           zFract="0.50007028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1441"
                           xFract="0.5261027"
                           y3="0.94106"
                           yFract="0.21272694"
                           z3="10.60041"
                           zFract="0.62949399"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19774"
                           xFract="0.45510259"
                           y3="1.95202"
                           yFract="0.44125408"
                           z3="4.2932"
                           zFract="0.25494708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.37623"
                           xFract="0.72977734"
                           y3="2.34103"
                           yFract="0.52918998"
                           z3="6.37223"
                           zFract="0.37840805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-2.47794"
                           xFract="0.00077553"
                           y3="4.29877"
                           yFract="0.97173573"
                           z3="16.67513"
                           zFract="0.99023473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26657"
                           xFract="0.66770698"
                           y3="3.71384"
                           yFract="0.83951322"
                           z3="2.08266"
                           zFract="0.12367653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6798"
                           xFract="0.33987955"
                           y3="1.82967"
                           yFract="0.41359676"
                           z3="12.53634"
                           zFract="0.74445712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00249"
                           xFract="0.94850825"
                           y3="3.19156"
                           yFract="0.72145229"
                           z3="14.6019"
                           zFract="0.86711819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.92639"
                           xFract="0.36161264"
                           y3="1.59485"
                           yFract="0.36051579"
                           z3="8.49283"
                           zFract="0.50433761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86566"
                           xFract="0.53730822"
                           y3="3.25452"
                           yFract="0.73568392"
                           z3="10.4250"
                           zFract="0.61907746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14s19;s7;s8s13s15;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s13s14s21s22s24;s5s6s13s14;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.658">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3242"
                           xFract="0.91951729"
                           y3="4.10989"
                           yFract="0.92904049"
                           z3="4.2504"
                           zFract="0.25240545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.99756"
                           xFract="0.22838766"
                           y3="0.29286"
                           yFract="0.06620118"
                           z3="6.41672"
                           zFract="0.38105004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.28649"
                           xFract="0.49280994"
                           y3="2.13192"
                           yFract="0.48192046"
                           z3="0.01142"
                           zFract="0.00067816"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1260"
                           xFract="0.1439411"
                           y3="1.49177"
                           yFract="0.33721434"
                           z3="1.97751"
                           zFract="0.11743231"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82835"
                           xFract="0.81048135"
                           y3="4.00402"
                           yFract="0.90510849"
                           z3="12.69757"
                           zFract="0.75403159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9109"
                           xFract="0.48271764"
                           y3="0.96112"
                           yFract="0.21726144"
                           z3="14.76749"
                           zFract="0.87695158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24298"
                           xFract="0.87899928"
                           y3="3.89208"
                           yFract="0.87980456"
                           z3="8.41658"
                           zFract="0.49980959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55132"
                           xFract="0.99605975"
                           y3="0.92963"
                           yFract="0.21014372"
                           z3="10.53753"
                           zFract="0.62575993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54559"
                           xFract="0.92052602"
                           y3="2.00331"
                           yFract="0.45284869"
                           z3="4.09242"
                           zFract="0.24302398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13609"
                           xFract="0.23248651"
                           y3="2.29266"
                           yFract="0.5182554"
                           z3="6.1485"
                           zFract="0.36512209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13052"
                           xFract="0.50938119"
                           y3="4.28073"
                           yFract="0.96765837"
                           z3="0.09451"
                           zFract="0.00561238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18922"
                           xFract="0.18193257"
                           y3="3.66945"
                           yFract="0.82947833"
                           z3="1.94288"
                           zFract="0.11537585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20553"
                           xFract="0.82303849"
                           y3="1.72978"
                           yFract="0.3910172"
                           z3="12.73054"
                           zFract="0.75598948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50051"
                           xFract="0.46021075"
                           y3="3.20485"
                           yFract="0.72445594"
                           z3="14.78454"
                           zFract="0.87796407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.54963"
                           xFract="0.88327379"
                           y3="1.66672"
                           yFract="0.37676257"
                           z3="8.42217"
                           zFract="0.50014154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71855"
                           xFract="0.0146357"
                           y3="3.1061"
                           yFract="0.70213303"
                           z3="10.67549"
                           zFract="0.63395254"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35129"
                           xFract="0.39386868"
                           y3="4.09324"
                           yFract="0.92527617"
                           z3="4.29849"
                           zFract="0.25526122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54869"
                           xFract="0.72838553"
                           y3="0.29796"
                           yFract="0.06735459"
                           z3="6.45229"
                           zFract="0.38316233"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.85803"
                           xFract="0.99754142"
                           y3="2.14355"
                           yFract="0.48454999"
                           z3="16.68429"
                           zFract="0.99077869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45858"
                           xFract="0.64678008"
                           y3="1.46407"
                           yFract="0.33095333"
                           z3="2.08968"
                           zFract="0.12409341"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61323"
                           xFract="0.32504516"
                           y3="3.93801"
                           yFract="0.8901864"
                           z3="12.72779"
                           zFract="0.75582618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54967"
                           xFract="0.01041365"
                           y3="1.04419"
                           yFract="0.23603886"
                           z3="14.68892"
                           zFract="0.87228578"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.35208"
                           xFract="0.35997151"
                           y3="3.7947"
                           yFract="0.85779125"
                           z3="8.42094"
                           zFract="0.5000685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13313"
                           xFract="0.52225526"
                           y3="0.92602"
                           yFract="0.20932714"
                           z3="10.60121"
                           zFract="0.6295415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1908"
                           xFract="0.45295507"
                           y3="1.94504"
                           yFract="0.43967625"
                           z3="4.29293"
                           zFract="0.25493105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38351"
                           xFract="0.73058313"
                           y3="2.33555"
                           yFract="0.52795123"
                           z3="6.37449"
                           zFract="0.37854226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.61709"
                           xFract="0.99917504"
                           y3="4.30737"
                           yFract="0.97368088"
                           z3="16.67601"
                           zFract="0.99028699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26851"
                           xFract="0.66716448"
                           y3="3.70568"
                           yFract="0.83766866"
                           z3="2.08383"
                           zFract="0.12374601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68351"
                           xFract="0.34106246"
                           y3="1.83371"
                           yFract="0.41451001"
                           z3="12.54811"
                           zFract="0.74515607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00034"
                           xFract="0.9483767"
                           y3="3.19412"
                           yFract="0.72203098"
                           z3="14.60804"
                           zFract="0.86748281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.93542"
                           xFract="0.36229309"
                           y3="1.58523"
                           yFract="0.3583412"
                           z3="8.49031"
                           zFract="0.50418797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85839"
                           xFract="0.53572226"
                           y3="3.25308"
                           yFract="0.73535841"
                           z3="10.42957"
                           zFract="0.61934884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14;s7;s8s13;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s6s13s14s21s22s24;s5s6s13s14s19s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.659">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32474"
                           xFract="0.91956423"
                           y3="4.10937"
                           yFract="0.92892295"
                           z3="4.2376"
                           zFract="0.25164534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.01003"
                           xFract="0.23068192"
                           y3="0.29156"
                           yFract="0.06590731"
                           z3="6.42436"
                           zFract="0.38150374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.27662"
                           xFract="0.49153328"
                           y3="2.13772"
                           yFract="0.48323155"
                           z3="0.00541"
                           zFract="0.00032127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12418"
                           xFract="0.14384868"
                           y3="1.4878"
                           yFract="0.33631693"
                           z3="1.98085"
                           zFract="0.11763066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83225"
                           xFract="0.81119736"
                           y3="4.0036"
                           yFract="0.90501355"
                           z3="12.69152"
                           zFract="0.75367232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91771"
                           xFract="0.48485553"
                           y3="0.96824"
                           yFract="0.21887092"
                           z3="14.76441"
                           zFract="0.87676867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24326"
                           xFract="0.87918972"
                           y3="3.89328"
                           yFract="0.88007582"
                           z3="8.40627"
                           zFract="0.49919734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55683"
                           xFract="0.99628395"
                           y3="0.92207"
                           yFract="0.20843478"
                           z3="10.54026"
                           zFract="0.62592205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54594"
                           xFract="0.92084998"
                           y3="2.00557"
                           yFract="0.45335956"
                           z3="4.08989"
                           zFract="0.24287374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13278"
                           xFract="0.23365441"
                           y3="2.29726"
                           yFract="0.51929523"
                           z3="6.15636"
                           zFract="0.36558884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13483"
                           xFract="0.51237354"
                           y3="4.29974"
                           yFract="0.97195557"
                           z3="0.09269"
                           zFract="0.0055043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1798"
                           xFract="0.18259217"
                           y3="3.65897"
                           yFract="0.82710933"
                           z3="1.93982"
                           zFract="0.11519413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20368"
                           xFract="0.82243558"
                           y3="1.72765"
                           yFract="0.39053571"
                           z3="12.74023"
                           zFract="0.75656491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50738"
                           xFract="0.46165512"
                           y3="3.20573"
                           yFract="0.72465487"
                           z3="14.78457"
                           zFract="0.87796585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56089"
                           xFract="0.88495141"
                           y3="1.66206"
                           yFract="0.37570918"
                           z3="8.41695"
                           zFract="0.49983156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72086"
                           xFract="0.01385684"
                           y3="3.10321"
                           yFract="0.70147975"
                           z3="10.67471"
                           zFract="0.63390622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35429"
                           xFract="0.39438677"
                           y3="4.10302"
                           yFract="0.92748694"
                           z3="4.28852"
                           zFract="0.25466917"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55287"
                           xFract="0.73030582"
                           y3="0.30771"
                           yFract="0.06955858"
                           z3="6.44773"
                           zFract="0.38289154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.84509"
                           xFract="0.99499466"
                           y3="2.14343"
                           yFract="0.48452286"
                           z3="16.68601"
                           zFract="0.99088083"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45365"
                           xFract="0.64676663"
                           y3="1.47249"
                           yFract="0.33285667"
                           z3="2.09194"
                           zFract="0.12422762"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62101"
                           xFract="0.32271172"
                           y3="3.93084"
                           yFract="0.88856562"
                           z3="12.72633"
                           zFract="0.75573948"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.56291"
                           xFract="0.00823766"
                           y3="1.04787"
                           yFract="0.23687072"
                           z3="14.69499"
                           zFract="0.87264624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34795"
                           xFract="0.36086252"
                           y3="3.79543"
                           yFract="0.85795627"
                           z3="8.42069"
                           zFract="0.50005366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12111"
                           xFract="0.51820227"
                           y3="0.91098"
                           yFract="0.20592735"
                           z3="10.60173"
                           zFract="0.62957238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18271"
                           xFract="0.45052817"
                           y3="1.93758"
                           yFract="0.43798991"
                           z3="4.29103"
                           zFract="0.25481822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3907"
                           xFract="0.73155101"
                           y3="2.33166"
                           yFract="0.5270719"
                           z3="6.37677"
                           zFract="0.37867766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.60405"
                           xFract="0.99764288"
                           y3="4.3164"
                           yFract="0.97572211"
                           z3="16.67815"
                           zFract="0.99041407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27099"
                           xFract="0.66666553"
                           y3="3.69697"
                           yFract="0.83569976"
                           z3="2.08568"
                           zFract="0.12385587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68722"
                           xFract="0.34216739"
                           y3="1.83706"
                           yFract="0.41526727"
                           z3="12.56023"
                           zFract="0.74587581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99887"
                           xFract="0.94835792"
                           y3="3.1965"
                           yFract="0.72256898"
                           z3="14.61479"
                           zFract="0.86788365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.94497"
                           xFract="0.36314655"
                           y3="1.57624"
                           yFract="0.35630901"
                           z3="8.48783"
                           zFract="0.50404069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85091"
                           xFract="0.53395616"
                           y3="3.25041"
                           yFract="0.73475485"
                           z3="10.43484"
                           zFract="0.6196618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7s8;;s1s10s12;s2s15;;s3s4s9;s5s14s16;s6s14;s7;s8s13;s1s9s10s17s20;s2s7s9s10s15s18s25;s19;s1s3s4s11s12s20;s5s6s13s14s21s22s24;s5s6s13s14s19s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.660">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32487"
                           xFract="0.91965071"
                           y3="4.10991"
                           yFract="0.92904502"
                           z3="4.22497"
                           zFract="0.25089532"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.02294"
                           xFract="0.23287694"
                           y3="0.28862"
                           yFract="0.06524273"
                           z3="6.4315"
                           zFract="0.38192774"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.26704"
                           xFract="0.49027497"
                           y3="2.14318"
                           yFract="0.48446578"
                           z3="16.83902"
                           zFract="0.99996717"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12176"
                           xFract="0.14379009"
                           y3="1.48309"
                           yFract="0.33525223"
                           z3="1.98484"
                           zFract="0.1178676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83688"
                           xFract="0.81205854"
                           y3="4.0032"
                           yFract="0.90492313"
                           z3="12.68459"
                           zFract="0.75326079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92444"
                           xFract="0.48698455"
                           y3="0.97542"
                           yFract="0.22049396"
                           z3="14.7614"
                           zFract="0.87658993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24338"
                           xFract="0.87926407"
                           y3="3.89373"
                           yFract="0.88017754"
                           z3="8.39632"
                           zFract="0.49860647"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56371"
                           xFract="0.99680686"
                           y3="0.91478"
                           yFract="0.20678688"
                           z3="10.54321"
                           zFract="0.62609723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54771"
                           xFract="0.92135359"
                           y3="2.00696"
                           yFract="0.45367377"
                           z3="4.08794"
                           zFract="0.24275794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13061"
                           xFract="0.23481049"
                           y3="2.30373"
                           yFract="0.52075777"
                           z3="6.16557"
                           zFract="0.36613577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13866"
                           xFract="0.51541999"
                           y3="4.32006"
                           yFract="0.97654891"
                           z3="0.08981"
                           zFract="0.00533327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.17197"
                           xFract="0.1829326"
                           y3="3.64842"
                           yFract="0.8247245"
                           z3="1.93771"
                           zFract="0.11506883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20178"
                           xFract="0.82182062"
                           y3="1.7255"
                           yFract="0.39004971"
                           z3="12.74925"
                           zFract="0.75710056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51467"
                           xFract="0.46319301"
                           y3="3.20671"
                           yFract="0.7248764"
                           z3="14.78434"
                           zFract="0.8779522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.57166"
                           xFract="0.88655118"
                           y3="1.65756"
                           yFract="0.37469196"
                           z3="8.41241"
                           zFract="0.49956196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.7234"
                           xFract="0.01308495"
                           y3="3.10078"
                           yFract="0.70093045"
                           z3="10.67318"
                           zFract="0.63381536"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35588"
                           xFract="0.39522384"
                           y3="4.11318"
                           yFract="0.92978361"
                           z3="4.27818"
                           zFract="0.25405514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55737"
                           xFract="0.73210452"
                           y3="0.31583"
                           yFract="0.07139411"
                           z3="6.44195"
                           zFract="0.3825483"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.83178"
                           xFract="0.99238451"
                           y3="2.14339"
                           yFract="0.48451381"
                           z3="16.68843"
                           zFract="0.99102454"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4485"
                           xFract="0.64669994"
                           y3="1.48082"
                           yFract="0.33473967"
                           z3="2.09372"
                           zFract="0.12433332"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62945"
                           xFract="0.32028976"
                           y3="3.92403"
                           yFract="0.88702622"
                           z3="12.72441"
                           zFract="0.75562546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57695"
                           xFract="0.0058768"
                           y3="1.0513"
                           yFract="0.23764607"
                           z3="14.70046"
                           zFract="0.87297107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.34363"
                           xFract="0.36182803"
                           y3="3.79649"
                           yFract="0.85819589"
                           z3="8.42023"
                           zFract="0.50002634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10814"
                           xFract="0.51397122"
                           y3="0.89601"
                           yFract="0.20254338"
                           z3="10.60201"
                           zFract="0.62958901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17348"
                           xFract="0.44783514"
                           y3="1.92974"
                           yFract="0.43621768"
                           z3="4.28755"
                           zFract="0.25461156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39772"
                           xFract="0.73267663"
                           y3="2.32946"
                           yFract="0.52657459"
                           z3="6.3790"
                           zFract="0.37881008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.59121"
                           xFract="0.99619283"
                           y3="4.32581"
                           yFract="0.97784924"
                           z3="16.68158"
                           zFract="0.99061776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27394"
                           xFract="0.6662032"
                           y3="3.68777"
                           yFract="0.8336201"
                           z3="2.08814"
                           zFract="0.12400196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69088"
                           xFract="0.34317888"
                           y3="1.83967"
                           yFract="0.41585726"
                           z3="12.57268"
                           zFract="0.74661513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99811"
                           xFract="0.94847023"
                           y3="3.19881"
                           yFract="0.72309115"
                           z3="14.62212"
                           zFract="0.86831893"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.95505"
                           xFract="0.3641874"
                           y3="1.56799"
                           yFract="0.3544441"
                           z3="8.48546"
                           zFract="0.50389995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84325"
                           xFract="0.53200789"
                           y3="3.24644"
                           yFract="0.73385743"
                           z3="10.44076"
                           zFract="0.62001335"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7s8;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7;s8s13;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s3s19;s1s4s11s12s20;s5s6s13s14s21s22s24;s5s6s13s14s19s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.661">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32458"
                           xFract="0.91977139"
                           y3="4.11148"
                           yFract="0.92939991"
                           z3="4.21259"
                           zFract="0.25016014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03621"
                           xFract="0.23496161"
                           y3="0.28408"
                           yFract="0.06421647"
                           z3="6.43797"
                           zFract="0.38231195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.25771"
                           xFract="0.48902718"
                           y3="2.1483"
                           yFract="0.48562315"
                           z3="16.83318"
                           zFract="0.99962036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11875"
                           xFract="0.14375544"
                           y3="1.47757"
                           yFract="0.33400444"
                           z3="1.98945"
                           zFract="0.11814136"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84222"
                           xFract="0.81306324"
                           y3="4.00284"
                           yFract="0.90484175"
                           z3="12.67685"
                           zFract="0.75280116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93096"
                           xFract="0.48907133"
                           y3="0.98259"
                           yFract="0.22211474"
                           z3="14.75848"
                           zFract="0.87641653"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24336"
                           xFract="0.87921947"
                           y3="3.89337"
                           yFract="0.88009617"
                           z3="8.38678"
                           zFract="0.49803995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.57183"
                           xFract="0.99760755"
                           y3="0.9078"
                           yFract="0.20520905"
                           z3="10.54635"
                           zFract="0.6262837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55089"
                           xFract="0.92203828"
                           y3="2.00751"
                           yFract="0.4537981"
                           z3="4.08664"
                           zFract="0.24268074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12949"
                           xFract="0.23597125"
                           y3="2.31206"
                           yFract="0.52264077"
                           z3="6.1761"
                           zFract="0.36676108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1419"
                           xFract="0.51848544"
                           y3="4.34157"
                           yFract="0.98141124"
                           z3="0.08595"
                           zFract="0.00510405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.16573"
                           xFract="0.18296175"
                           y3="3.63787"
                           yFract="0.82233968"
                           z3="1.93646"
                           zFract="0.1149946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19982"
                           xFract="0.82118827"
                           y3="1.7233"
                           yFract="0.3895524"
                           z3="12.75744"
                           zFract="0.75758691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52229"
                           xFract="0.46481358"
                           y3="3.20785"
                           yFract="0.7251341"
                           z3="14.7838"
                           zFract="0.87792013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58196"
                           xFract="0.88808155"
                           y3="1.65326"
                           yFract="0.37371995"
                           z3="8.40863"
                           zFract="0.49933749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72622"
                           xFract="0.01229667"
                           y3="3.09869"
                           yFract="0.700458"
                           z3="10.67086"
                           zFract="0.63367759"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35603"
                           xFract="0.3963801"
                           y3="4.12367"
                           yFract="0.93215487"
                           z3="4.26753"
                           zFract="0.2534227"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56227"
                           xFract="0.733786"
                           y3="0.32222"
                           yFract="0.07283857"
                           z3="6.43488"
                           zFract="0.38212846"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.81814"
                           xFract="0.98973123"
                           y3="2.14354"
                           yFract="0.48454772"
                           z3="16.6916"
                           zFract="0.99121279"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44316"
                           xFract="0.64657684"
                           y3="1.48898"
                           yFract="0.33658423"
                           z3="2.09496"
                           zFract="0.12440696"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6385"
                           xFract="0.31779247"
                           y3="3.91761"
                           yFract="0.88557498"
                           z3="12.72209"
                           zFract="0.75548769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59165"
                           xFract="0.00335847"
                           y3="1.05448"
                           yFract="0.23836491"
                           z3="14.70528"
                           zFract="0.8732573"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.33908"
                           xFract="0.36286796"
                           y3="3.79781"
                           yFract="0.85849427"
                           z3="8.41961"
                           zFract="0.49998952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09434"
                           xFract="0.50959915"
                           y3="0.88123"
                           yFract="0.19920236"
                           z3="10.6021"
                           zFract="0.62959435"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16315"
                           xFract="0.444894"
                           y3="1.92161"
                           yFract="0.43437989"
                           z3="4.28259"
                           zFract="0.25431702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4045"
                           xFract="0.73395757"
                           y3="2.32905"
                           yFract="0.52648191"
                           z3="6.38109"
                           zFract="0.37893419"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57867"
                           xFract="0.99483994"
                           y3="4.33556"
                           yFract="0.98005322"
                           z3="16.68637"
                           zFract="0.99090221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27731"
                           xFract="0.6657745"
                           y3="3.67814"
                           yFract="0.83144324"
                           z3="2.09112"
                           zFract="0.12417892"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69447"
                           xFract="0.34408851"
                           y3="1.8415"
                           yFract="0.41627094"
                           z3="12.58543"
                           zFract="0.74737228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99809"
                           xFract="0.94873192"
                           y3="3.20116"
                           yFract="0.72362237"
                           z3="14.63003"
                           zFract="0.86878866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.96564"
                           xFract="0.36542191"
                           y3="1.56057"
                           yFract="0.35276681"
                           z3="8.48324"
                           zFract="0.50376812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83548"
                           xFract="0.52988777"
                           y3="3.24114"
                           yFract="0.73265937"
                           z3="10.44729"
                           zFract="0.62040113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7s8;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7;s8s13;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s3s19;s1s4s11s12s20;s5s6s13s14s21s22s24;s5s6s13s14s19s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.662">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32387"
                           xFract="0.91992287"
                           y3="4.11405"
                           yFract="0.92998086"
                           z3="4.20053"
                           zFract="0.24944397"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04977"
                           xFract="0.23692899"
                           y3="0.2780"
                           yFract="0.06284209"
                           z3="6.44365"
                           zFract="0.38264925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.2486"
                           xFract="0.48778741"
                           y3="2.15311"
                           yFract="0.48671045"
                           z3="16.8275"
                           zFract="0.99928306"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11518"
                           xFract="0.14373209"
                           y3="1.47118"
                           yFract="0.33255998"
                           z3="1.99466"
                           zFract="0.11845075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84824"
                           xFract="0.81420671"
                           y3="4.00253"
                           yFract="0.90477168"
                           z3="12.66839"
                           zFract="0.75229877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93715"
                           xFract="0.49107994"
                           y3="0.98964"
                           yFract="0.22370839"
                           z3="14.75568"
                           zFract="0.87625025"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24318"
                           xFract="0.87904408"
                           y3="3.89213"
                           yFract="0.87981586"
                           z3="8.37774"
                           zFract="0.49750312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.5811"
                           xFract="0.99867067"
                           y3="0.90115"
                           yFract="0.20370583"
                           z3="10.54965"
                           zFract="0.62647967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55545"
                           xFract="0.92290158"
                           y3="2.00725"
                           yFract="0.45373933"
                           z3="4.08604"
                           zFract="0.24264511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12929"
                           xFract="0.23715421"
                           y3="2.32218"
                           yFract="0.52492839"
                           z3="6.18788"
                           zFract="0.36746063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14445"
                           xFract="0.52153449"
                           y3="4.36413"
                           yFract="0.98651093"
                           z3="0.08118"
                           zFract="0.00482079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.16107"
                           xFract="0.18269178"
                           y3="3.62741"
                           yFract="0.8199752"
                           z3="1.93603"
                           zFract="0.11496907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19783"
                           xFract="0.82054439"
                           y3="1.72105"
                           yFract="0.38904378"
                           z3="12.76468"
                           zFract="0.75801685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53015"
                           xFract="0.46650488"
                           y3="3.2092"
                           yFract="0.72543927"
                           z3="14.78294"
                           zFract="0.87786906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.59178"
                           xFract="0.88954508"
                           y3="1.6492"
                           yFract="0.37280219"
                           z3="8.40571"
                           zFract="0.49916408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72938"
                           xFract="0.0114633"
                           y3="3.09679"
                           yFract="0.70002851"
                           z3="10.66774"
                           zFract="0.63349231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35471"
                           xFract="0.3978524"
                           y3="4.13441"
                           yFract="0.93458265"
                           z3="4.25658"
                           zFract="0.25277244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56762"
                           xFract="0.73535213"
                           y3="0.32681"
                           yFract="0.07387614"
                           z3="6.42646"
                           zFract="0.38162844"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.80423"
                           xFract="0.98706352"
                           y3="2.14403"
                           yFract="0.48465848"
                           z3="16.69558"
                           zFract="0.99144914"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43766"
                           xFract="0.64639077"
                           y3="1.49686"
                           yFract="0.3383655"
                           z3="2.09565"
                           zFract="0.12444793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64806"
                           xFract="0.31524281"
                           y3="3.91161"
                           yFract="0.88421868"
                           z3="12.71942"
                           zFract="0.75532913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60689"
                           xFract="0.00070392"
                           y3="1.05739"
                           yFract="0.23902271"
                           z3="14.70943"
                           zFract="0.87350374"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.33426"
                           xFract="0.36398447"
                           y3="3.79934"
                           yFract="0.85884013"
                           z3="8.41883"
                           zFract="0.4999432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07985"
                           xFract="0.50512253"
                           y3="0.86672"
                           yFract="0.19592238"
                           z3="10.60205"
                           zFract="0.62959138"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15175"
                           xFract="0.44172304"
                           y3="1.9133"
                           yFract="0.43250142"
                           z3="4.27625"
                           zFract="0.25394053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41096"
                           xFract="0.7353861"
                           y3="2.3305"
                           yFract="0.52680969"
                           z3="6.38296"
                           zFract="0.37904524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56654"
                           xFract="0.99360008"
                           y3="4.3456"
                           yFract="0.98232276"
                           z3="16.69252"
                           zFract="0.99126742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2810"
                           xFract="0.66536888"
                           y3="3.66816"
                           yFract="0.82918727"
                           z3="2.09449"
                           zFract="0.12437905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69796"
                           xFract="0.34488476"
                           y3="1.8425"
                           yFract="0.41649699"
                           z3="12.59845"
                           zFract="0.74814546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99883"
                           xFract="0.94915709"
                           y3="3.20364"
                           yFract="0.72418297"
                           z3="14.63846"
                           zFract="0.86928927"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.97672"
                           xFract="0.36685632"
                           y3="1.55407"
                           yFract="0.35129749"
                           z3="8.48122"
                           zFract="0.50364817"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82763"
                           xFract="0.52759827"
                           y3="3.23448"
                           yFract="0.73115387"
                           z3="10.45439"
                           zFract="0.62082275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7s8;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s3s19;s1s4s11s12s20;s5s6s13s14s21s22s24;s5s6s13s14s19s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.663">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32278"
                           xFract="0.92010621"
                           y3="4.11756"
                           yFract="0.9307743"
                           z3="4.18888"
                           zFract="0.24875215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06351"
                           xFract="0.23876885"
                           y3="0.27048"
                           yFract="0.0611422"
                           z3="6.44838"
                           zFract="0.38293014"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.23967"
                           xFract="0.48654897"
                           y3="2.15762"
                           yFract="0.48772993"
                           z3="16.82206"
                           zFract="0.99896001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11109"
                           xFract="0.14370994"
                           y3="1.4639"
                           yFract="0.33091434"
                           z3="2.00044"
                           zFract="0.11879399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8549"
                           xFract="0.81548111"
                           y3="4.00227"
                           yFract="0.90471291"
                           z3="12.6593"
                           zFract="0.75175897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94288"
                           xFract="0.49298041"
                           y3="0.99653"
                           yFract="0.22526588"
                           z3="14.75302"
                           zFract="0.87609229"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24286"
                           xFract="0.8787373"
                           y3="3.88997"
                           yFract="0.8793276"
                           z3="8.36927"
                           zFract="0.49700013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.59136"
                           xFract="0.99996942"
                           y3="0.89487"
                           yFract="0.20228623"
                           z3="10.55308"
                           zFract="0.62668335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56134"
                           xFract="0.92393709"
                           y3="2.00621"
                           yFract="0.45350424"
                           z3="4.0862"
                           zFract="0.24265461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12988"
                           xFract="0.23837806"
                           y3="2.33403"
                           yFract="0.52760708"
                           z3="6.20084"
                           zFract="0.36823024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14617"
                           xFract="0.52452164"
                           y3="4.38758"
                           yFract="0.99181179"
                           z3="0.07561"
                           zFract="0.00449002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15796"
                           xFract="0.18213531"
                           y3="3.6171"
                           yFract="0.81764462"
                           z3="1.93632"
                           zFract="0.11498629"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19579"
                           xFract="0.81988394"
                           y3="1.71874"
                           yFract="0.38852161"
                           z3="12.77082"
                           zFract="0.75838147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53817"
                           xFract="0.46825575"
                           y3="3.2108"
                           yFract="0.72580095"
                           z3="14.7817"
                           zFract="0.87779542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60112"
                           xFract="0.89094403"
                           y3="1.6454"
                           yFract="0.3719432"
                           z3="8.40368"
                           zFract="0.49904354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73293"
                           xFract="0.01055811"
                           y3="3.09493"
                           yFract="0.69960805"
                           z3="10.66379"
                           zFract="0.63325775"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35188"
                           xFract="0.39964065"
                           y3="4.14533"
                           yFract="0.93705111"
                           z3="4.2454"
                           zFract="0.25210853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57349"
                           xFract="0.7368087"
                           y3="0.32953"
                           yFract="0.07449099"
                           z3="6.41663"
                           zFract="0.3810447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.79013"
                           xFract="0.98441061"
                           y3="2.14498"
                           yFract="0.48487322"
                           z3="16.70044"
                           zFract="0.99173774"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43207"
                           xFract="0.64614074"
                           y3="1.50433"
                           yFract="0.34005409"
                           z3="2.09578"
                           zFract="0.12445565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65806"
                           xFract="0.31265787"
                           y3="3.90606"
                           yFract="0.8829641"
                           z3="12.71647"
                           zFract="0.75515395"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48565"
                           xFract="0.99793896"
                           y3="1.0600"
                           yFract="0.23961382"
                           z3="14.71292"
                           zFract="0.87371099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.32912"
                           xFract="0.36518171"
                           y3="3.80103"
                           yFract="0.85922216"
                           z3="8.41795"
                           zFract="0.49989094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06481"
                           xFract="0.50058231"
                           y3="0.8526"
                           yFract="0.19273055"
                           z3="10.60189"
                           zFract="0.62958188"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13933"
                           xFract="0.43834675"
                           y3="1.90494"
                           yFract="0.43061164"
                           z3="4.26866"
                           zFract="0.2534898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41701"
                           xFract="0.73694572"
                           y3="2.33382"
                           yFract="0.52756017"
                           z3="6.3845"
                           zFract="0.37913669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55492"
                           xFract="0.99248606"
                           y3="4.35587"
                           yFract="0.98464429"
                           z3="16.70004"
                           zFract="0.99171399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28493"
                           xFract="0.66498086"
                           y3="3.65792"
                           yFract="0.82687252"
                           z3="2.09814"
                           zFract="0.1245958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70131"
                           xFract="0.34555639"
                           y3="1.84264"
                           yFract="0.41652863"
                           z3="12.6117"
                           zFract="0.7489323"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00034"
                           xFract="0.94976125"
                           y3="3.20637"
                           yFract="0.72480009"
                           z3="14.64739"
                           zFract="0.86981957"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.98827"
                           xFract="0.36849576"
                           y3="1.54857"
                           yFract="0.35005422"
                           z3="8.47945"
                           zFract="0.50354306"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81976"
                           xFract="0.52515113"
                           y3="3.22646"
                           yFract="0.72934095"
                           z3="10.46201"
                           zFract="0.62127526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7s8;;s1s10s12;s2s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s11s12s20;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s7s10s15s23s24s26;s5s7s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.664">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32136"
                           xFract="0.92032553"
                           y3="4.12196"
                           yFract="0.93176892"
                           z3="4.17773"
                           zFract="0.24809002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07733"
                           xFract="0.24047517"
                           y3="0.26164"
                           yFract="0.05914392"
                           z3="6.45202"
                           zFract="0.3831463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.23087"
                           xFract="0.4853066"
                           y3="2.16187"
                           yFract="0.48869064"
                           z3="16.81692"
                           zFract="0.99865478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10652"
                           xFract="0.14367552"
                           y3="1.45568"
                           yFract="0.32905621"
                           z3="2.00673"
                           zFract="0.11916751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86213"
                           xFract="0.81687163"
                           y3="4.00205"
                           yFract="0.90466318"
                           z3="12.6497"
                           zFract="0.75118889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9480"
                           xFract="0.49473095"
                           y3="1.00315"
                           yFract="0.22676233"
                           z3="14.75052"
                           zFract="0.87594383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24242"
                           xFract="0.87830079"
                           y3="3.88687"
                           yFract="0.87862684"
                           z3="8.36145"
                           zFract="0.49653575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50571"
                           xFract="0.00147685"
                           y3="0.88898"
                           yFract="0.20095368"
                           z3="10.55657"
                           zFract="0.6268906"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56848"
                           xFract="0.9251348"
                           y3="2.00444"
                           yFract="0.45310413"
                           z3="4.08714"
                           zFract="0.24271043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13112"
                           xFract="0.23965663"
                           y3="2.34749"
                           yFract="0.53064971"
                           z3="6.21488"
                           zFract="0.36906399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14695"
                           xFract="0.52739824"
                           y3="4.41168"
                           yFract="0.9972596"
                           z3="0.06936"
                           zFract="0.00411887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15636"
                           xFract="0.18131038"
                           y3="3.60703"
                           yFract="0.8153683"
                           z3="1.93727"
                           zFract="0.1150427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19373"
                           xFract="0.81921167"
                           y3="1.71636"
                           yFract="0.38798361"
                           z3="12.77571"
                           zFract="0.75867185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54624"
                           xFract="0.47005032"
                           y3="3.2127"
                           yFract="0.72623045"
                           z3="14.78006"
                           zFract="0.87769803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.60999"
                           xFract="0.89228261"
                           y3="1.64188"
                           yFract="0.37114751"
                           z3="8.4026"
                           zFract="0.4989794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73692"
                           xFract="0.00955661"
                           y3="3.09298"
                           yFract="0.69916725"
                           z3="10.65899"
                           zFract="0.6329727"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34754"
                           xFract="0.40173468"
                           y3="4.15634"
                           yFract="0.93953992"
                           z3="4.23403"
                           zFract="0.25143334"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57991"
                           xFract="0.73816045"
                           y3="0.33037"
                           yFract="0.07468088"
                           z3="6.40538"
                           zFract="0.38037663"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.77594"
                           xFract="0.9818079"
                           y3="2.14653"
                           yFract="0.4852236"
                           z3="16.7062"
                           zFract="0.99207979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42645"
                           xFract="0.64582494"
                           y3="1.51127"
                           yFract="0.34162288"
                           z3="2.09535"
                           zFract="0.12443012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66839"
                           xFract="0.31006145"
                           y3="3.90098"
                           yFract="0.88181576"
                           z3="12.71329"
                           zFract="0.75496511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46978"
                           xFract="0.995091"
                           y3="1.06229"
                           yFract="0.24013147"
                           z3="14.71574"
                           zFract="0.87387846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.32363"
                           xFract="0.36645878"
                           y3="3.80282"
                           yFract="0.85962679"
                           z3="8.41701"
                           zFract="0.49983512"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04941"
                           xFract="0.49602587"
                           y3="0.83896"
                           yFract="0.18964723"
                           z3="10.60167"
                           zFract="0.62956882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12596"
                           xFract="0.43479353"
                           y3="1.89666"
                           yFract="0.42873994"
                           z3="4.25998"
                           zFract="0.25297435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42258"
                           xFract="0.7386216"
                           y3="2.3390"
                           yFract="0.52873111"
                           z3="6.38564"
                           zFract="0.37920439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.54392"
                           xFract="0.99151376"
                           y3="4.36632"
                           yFract="0.9870065"
                           z3="16.70892"
                           zFract="0.99224132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28895"
                           xFract="0.66459124"
                           y3="3.64751"
                           yFract="0.82451934"
                           z3="2.10194"
                           zFract="0.12482146"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70447"
                           xFract="0.34609363"
                           y3="1.84192"
                           yFract="0.41636588"
                           z3="12.62515"
                           zFract="0.74973101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00267"
                           xFract="0.9505655"
                           y3="3.20945"
                           yFract="0.72549633"
                           z3="14.65674"
                           zFract="0.87037481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.00025"
                           xFract="0.37034032"
                           y3="1.54414"
                           yFract="0.34905282"
                           z3="8.47794"
                           zFract="0.50345339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81192"
                           xFract="0.52255616"
                           y3="3.21708"
                           yFract="0.7272206"
                           z3="10.47009"
                           zFract="0.62175508"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s11s12s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.665">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31965"
                           xFract="0.92057625"
                           y3="4.12714"
                           yFract="0.93293985"
                           z3="4.16718"
                           zFract="0.24746352"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09112"
                           xFract="0.24204339"
                           y3="0.25163"
                           yFract="0.05688116"
                           z3="6.45446"
                           zFract="0.38329119"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.22216"
                           xFract="0.48405811"
                           y3="2.16591"
                           yFract="0.48960388"
                           z3="16.81215"
                           zFract="0.99837152"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10154"
                           xFract="0.14361738"
                           y3="1.44654"
                           yFract="0.32699011"
                           z3="2.0135"
                           zFract="0.11956954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86986"
                           xFract="0.81836341"
                           y3="4.00186"
                           yFract="0.90462023"
                           z3="12.63971"
                           zFract="0.75059564"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95237"
                           xFract="0.49629851"
                           y3="1.00945"
                           yFract="0.22818644"
                           z3="14.7482"
                           zFract="0.87580606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24185"
                           xFract="0.87773371"
                           y3="3.88284"
                           yFract="0.87771586"
                           z3="8.35436"
                           zFract="0.49611472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49394"
                           xFract="0.00316162"
                           y3="0.8835"
                           yFract="0.19971493"
                           z3="10.56008"
                           zFract="0.62709904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57675"
                           xFract="0.92647912"
                           y3="2.00201"
                           yFract="0.45255483"
                           z3="4.0889"
                           zFract="0.24281495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13287"
                           xFract="0.24100151"
                           y3="2.36242"
                           yFract="0.53402464"
                           z3="6.22988"
                           zFract="0.36995475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.70075"
                           xFract="0.53011102"
                           y3="0.01238"
                           yFract="0.00279909"
                           z3="0.06256"
                           zFract="0.00371506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15621"
                           xFract="0.18023775"
                           y3="3.59728"
                           yFract="0.81316432"
                           z3="1.93882"
                           zFract="0.11513475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19165"
                           xFract="0.81853096"
                           y3="1.71394"
                           yFract="0.38743657"
                           z3="12.77923"
                           zFract="0.75888089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55425"
                           xFract="0.47187158"
                           y3="3.21494"
                           yFract="0.7267368"
                           z3="14.77798"
                           zFract="0.87757451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.61837"
                           xFract="0.89355918"
                           y3="1.63866"
                           yFract="0.37041963"
                           z3="8.40247"
                           zFract="0.49897168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74137"
                           xFract="0.00844019"
                           y3="3.09081"
                           yFract="0.69867673"
                           z3="10.65333"
                           zFract="0.63263659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34171"
                           xFract="0.40412265"
                           y3="4.16737"
                           yFract="0.94203325"
                           z3="4.22251"
                           zFract="0.25074923"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58693"
                           xFract="0.73942282"
                           y3="0.32938"
                           yFract="0.07445709"
                           z3="6.39274"
                           zFract="0.37962602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.76176"
                           xFract="0.97928965"
                           y3="2.14881"
                           yFract="0.48573899"
                           z3="16.7129"
                           zFract="0.99247766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42089"
                           xFract="0.64544628"
                           y3="1.51755"
                           yFract="0.34304247"
                           z3="2.09438"
                           zFract="0.12437251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67892"
                           xFract="0.30748013"
                           y3="3.89638"
                           yFract="0.88077593"
                           z3="12.70995"
                           zFract="0.75476677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45384"
                           xFract="0.99219204"
                           y3="1.06425"
                           yFract="0.24057453"
                           z3="14.71793"
                           zFract="0.87400851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.31776"
                           xFract="0.36781475"
                           y3="3.80465"
                           yFract="0.86004046"
                           z3="8.41607"
                           zFract="0.4997793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03382"
                           xFract="0.49149666"
                           y3="0.82589"
                           yFract="0.18669275"
                           z3="10.60141"
                           zFract="0.62955338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11174"
                           xFract="0.43109764"
                           y3="1.88859"
                           yFract="0.42691571"
                           z3="4.2504"
                           zFract="0.25240545"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4276"
                           xFract="0.74039212"
                           y3="2.34597"
                           yFract="0.53030668"
                           z3="6.38629"
                           zFract="0.37924299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53364"
                           xFract="0.99069484"
                           y3="4.37688"
                           yFract="0.98939359"
                           z3="16.71912"
                           zFract="0.99284703"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29293"
                           xFract="0.66418701"
                           y3="3.63704"
                           yFract="0.8221526"
                           z3="2.10574"
                           zFract="0.12504711"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70741"
                           xFract="0.34648721"
                           y3="1.84031"
                           yFract="0.41600194"
                           z3="12.63873"
                           zFract="0.75053744"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0058"
                           xFract="0.95157836"
                           y3="3.21299"
                           yFract="0.72629654"
                           z3="14.66646"
                           zFract="0.87095202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.01257"
                           xFract="0.37237803"
                           y3="1.54083"
                           yFract="0.3483046"
                           z3="8.4767"
                           zFract="0.50337975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80416"
                           xFract="0.51982992"
                           y3="3.2064"
                           yFract="0.72480639"
                           z3="10.4786"
                           zFract="0.62226044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s12s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.666">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31773"
                           xFract="0.9208627"
                           y3="4.1330"
                           yFract="0.9342645"
                           z3="4.15734"
                           zFract="0.24687918"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.10476"
                           xFract="0.24347148"
                           y3="0.24064"
                           yFract="0.05439688"
                           z3="6.4556"
                           zFract="0.38335889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.21349"
                           xFract="0.48279598"
                           y3="2.16976"
                           yFract="0.49047417"
                           z3="16.80782"
                           zFract="0.99811439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09622"
                           xFract="0.14352182"
                           y3="1.43648"
                           yFract="0.32471605"
                           z3="2.02066"
                           zFract="0.11999473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87801"
                           xFract="0.81993855"
                           y3="4.00168"
                           yFract="0.90457954"
                           z3="12.62946"
                           zFract="0.74998695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95587"
                           xFract="0.49765053"
                           y3="1.01535"
                           yFract="0.22952014"
                           z3="14.74608"
                           zFract="0.87568017"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2412"
                           xFract="0.87704925"
                           y3="3.87791"
                           yFract="0.87660143"
                           z3="8.34808"
                           zFract="0.49574179"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.48168"
                           xFract="0.00499318"
                           y3="0.87847"
                           yFract="0.1985779"
                           z3="10.56354"
                           zFract="0.62730451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58604"
                           xFract="0.92795644"
                           y3="1.99899"
                           yFract="0.45187216"
                           z3="4.09149"
                           zFract="0.24296875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13497"
                           xFract="0.24242367"
                           y3="2.37864"
                           yFract="0.53769116"
                           z3="6.2457"
                           zFract="0.3708942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69929"
                           xFract="0.53260562"
                           y3="0.03698"
                           yFract="0.00835992"
                           z3="0.05535"
                           zFract="0.0032869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15742"
                           xFract="0.17894296"
                           y3="3.58792"
                           yFract="0.81104849"
                           z3="1.94088"
                           zFract="0.11525708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18957"
                           xFract="0.81784459"
                           y3="1.71147"
                           yFract="0.38687823"
                           z3="12.78126"
                           zFract="0.75900143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56212"
                           xFract="0.47370724"
                           y3="3.21755"
                           yFract="0.72732679"
                           z3="14.77543"
                           zFract="0.87742308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.62626"
                           xFract="0.89477034"
                           y3="1.63571"
                           yFract="0.36975279"
                           z3="8.40329"
                           zFract="0.49902038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74631"
                           xFract="0.0071849"
                           y3="3.08826"
                           yFract="0.6981003"
                           z3="10.6468"
                           zFract="0.63224881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33441"
                           xFract="0.4067871"
                           y3="4.1783"
                           yFract="0.94450398"
                           z3="4.21088"
                           zFract="0.2500586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59458"
                           xFract="0.74061073"
                           y3="0.32664"
                           yFract="0.07383771"
                           z3="6.37874"
                           zFract="0.37879464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.74774"
                           xFract="0.97690106"
                           y3="2.15196"
                           yFract="0.48645104"
                           z3="16.72054"
                           zFract="0.99293136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4155"
                           xFract="0.64501049"
                           y3="1.52303"
                           yFract="0.34428122"
                           z3="2.0929"
                           zFract="0.12428462"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68953"
                           xFract="0.3049408"
                           y3="3.89229"
                           yFract="0.87985138"
                           z3="12.70651"
                           zFract="0.75456249"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43801"
                           xFract="0.98927505"
                           y3="1.06586"
                           yFract="0.24093846"
                           z3="14.71953"
                           zFract="0.87410352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.31149"
                           xFract="0.3692479"
                           y3="3.80647"
                           yFract="0.86045187"
                           z3="8.41521"
                           zFract="0.49972823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01826"
                           xFract="0.48705018"
                           y3="0.8135"
                           yFract="0.18389199"
                           z3="10.60117"
                           zFract="0.62953913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09676"
                           xFract="0.42729705"
                           y3="1.88091"
                           yFract="0.42517965"
                           z3="4.24009"
                           zFract="0.2517932"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43201"
                           xFract="0.74223311"
                           y3="2.35462"
                           yFract="0.53226201"
                           z3="6.38638"
                           zFract="0.37924834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52419"
                           xFract="0.99004293"
                           y3="4.38748"
                           yFract="0.99178971"
                           z3="16.73057"
                           zFract="0.99352698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29673"
                           xFract="0.66375433"
                           y3="3.62663"
                           yFract="0.81979942"
                           z3="2.10939"
                           zFract="0.12526387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71007"
                           xFract="0.3467299"
                           y3="1.83785"
                           yFract="0.41544586"
                           z3="12.6524"
                           zFract="0.75134922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00974"
                           xFract="0.95280855"
                           y3="3.21705"
                           yFract="0.72721431"
                           z3="14.67647"
                           zFract="0.87154645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.02516"
                           xFract="0.37460197"
                           y3="1.5387"
                           yFract="0.34782312"
                           z3="8.47571"
                           zFract="0.50332096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79654"
                           xFract="0.5169898"
                           y3="3.19447"
                           yFract="0.72210961"
                           z3="10.48747"
                           zFract="0.62278717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s12s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.667">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31569"
                           xFract="0.92118783"
                           y3="4.13941"
                           yFract="0.93571348"
                           z3="4.14831"
                           zFract="0.24634295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11813"
                           xFract="0.24475968"
                           y3="0.22888"
                           yFract="0.05173853"
                           z3="6.45537"
                           zFract="0.38334523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.20483"
                           xFract="0.48152224"
                           y3="2.17349"
                           yFract="0.49131734"
                           z3="16.80398"
                           zFract="0.99788635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09064"
                           xFract="0.14337995"
                           y3="1.42556"
                           yFract="0.32224759"
                           z3="2.02813"
                           zFract="0.12043833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88649"
                           xFract="0.82157377"
                           y3="4.00146"
                           yFract="0.90452981"
                           z3="12.61911"
                           zFract="0.74937233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95834"
                           xFract="0.49874893"
                           y3="1.02079"
                           yFract="0.23074985"
                           z3="14.74417"
                           zFract="0.87556674"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24049"
                           xFract="0.87625923"
                           y3="3.87215"
                           yFract="0.87529939"
                           z3="8.34267"
                           zFract="0.49542052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46917"
                           xFract="0.00692567"
                           y3="0.8739"
                           yFract="0.19754485"
                           z3="10.56687"
                           zFract="0.62750226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59619"
                           xFract="0.92954674"
                           y3="1.99548"
                           yFract="0.45107873"
                           z3="4.0949"
                           zFract="0.24317125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13729"
                           xFract="0.24392483"
                           y3="2.39594"
                           yFract="0.54160183"
                           z3="6.26219"
                           zFract="0.37187345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69655"
                           xFract="0.53482252"
                           y3="0.06134"
                           yFract="0.01386649"
                           z3="0.04787"
                           zFract="0.00284271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.15992"
                           xFract="0.17744988"
                           y3="3.57904"
                           yFract="0.80904117"
                           z3="1.94339"
                           zFract="0.11540613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1875"
                           xFract="0.81715906"
                           y3="1.70899"
                           yFract="0.38631762"
                           z3="12.7817"
                           zFract="0.75902756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56973"
                           xFract="0.47553495"
                           y3="3.22054"
                           yFract="0.72800268"
                           z3="14.77239"
                           zFract="0.87724256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.63366"
                           xFract="0.89591722"
                           y3="1.63304"
                           yFract="0.36914923"
                           z3="8.40504"
                           zFract="0.4991243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75178"
                           xFract="0.0057716"
                           y3="3.08523"
                           yFract="0.69741536"
                           z3="10.63941"
                           zFract="0.63180997"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3257"
                           xFract="0.40970836"
                           y3="4.18906"
                           yFract="0.94693628"
                           z3="4.19922"
                           zFract="0.24936618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60285"
                           xFract="0.74173692"
                           y3="0.32228"
                           yFract="0.07285214"
                           z3="6.36347"
                           zFract="0.37788785"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.73403"
                           xFract="0.97468618"
                           y3="2.15611"
                           yFract="0.48738915"
                           z3="16.72911"
                           zFract="0.99344028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.41039"
                           xFract="0.64452439"
                           y3="1.52758"
                           yFract="0.34530975"
                           z3="2.09097"
                           zFract="0.12417001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70007"
                           xFract="0.30247168"
                           y3="3.8887"
                           yFract="0.87903986"
                           z3="12.70303"
                           zFract="0.75435583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4225"
                           xFract="0.98638002"
                           y3="1.06711"
                           yFract="0.24122102"
                           z3="14.72062"
                           zFract="0.87416825"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.30479"
                           xFract="0.37076184"
                           y3="3.80826"
                           yFract="0.8608565"
                           z3="8.41448"
                           zFract="0.49968488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00296"
                           xFract="0.48274162"
                           y3="0.80188"
                           yFract="0.18126529"
                           z3="10.60095"
                           zFract="0.62952606"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08117"
                           xFract="0.42343356"
                           y3="1.87373"
                           yFract="0.42355661"
                           z3="4.22929"
                           zFract="0.25115186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43576"
                           xFract="0.7441167"
                           y3="2.36479"
                           yFract="0.53456094"
                           z3="6.38583"
                           zFract="0.37921567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.51564"
                           xFract="0.98956382"
                           y3="4.39805"
                           yFract="0.99417906"
                           z3="16.74319"
                           zFract="0.9942764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30017"
                           xFract="0.66327264"
                           y3="3.61641"
                           yFract="0.81748919"
                           z3="2.11276"
                           zFract="0.12546399"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7124"
                           xFract="0.34681418"
                           y3="1.83456"
                           yFract="0.41470215"
                           z3="12.66607"
                           zFract="0.752161"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01448"
                           xFract="0.9542643"
                           y3="3.22172"
                           yFract="0.72826996"
                           z3="14.68668"
                           zFract="0.87215276"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.03791"
                           xFract="0.37698947"
                           y3="1.53774"
                           yFract="0.34760611"
                           z3="8.47494"
                           zFract="0.50327523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78909"
                           xFract="0.51405299"
                           y3="3.18139"
                           yFract="0.71915288"
                           z3="10.49664"
                           zFract="0.62333172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s12s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s7s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.668">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31362"
                           xFract="0.92155456"
                           y3="4.14624"
                           yFract="0.9372574"
                           z3="4.14019"
                           zFract="0.24586075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1311"
                           xFract="0.2459108"
                           y3="0.2166"
                           yFract="0.04896265"
                           z3="6.45372"
                           zFract="0.38324725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.19614"
                           xFract="0.48023358"
                           y3="2.17714"
                           yFract="0.49214242"
                           z3="16.80069"
                           zFract="0.99769098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.08491"
                           xFract="0.1431759"
                           y3="1.41383"
                           yFract="0.31959603"
                           z3="2.03582"
                           zFract="0.12089499"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89517"
                           xFract="0.82324249"
                           y3="4.00119"
                           yFract="0.90446878"
                           z3="12.60881"
                           zFract="0.74876068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95969"
                           xFract="0.49957042"
                           y3="1.02572"
                           yFract="0.23186428"
                           z3="14.74246"
                           zFract="0.8754652"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23976"
                           xFract="0.8753794"
                           y3="3.86563"
                           yFract="0.87382554"
                           z3="8.3382"
                           zFract="0.49515508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45663"
                           xFract="0.00892055"
                           y3="0.86983"
                           yFract="0.19662483"
                           z3="10.5700"
                           zFract="0.62768813"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.60704"
                           xFract="0.93123112"
                           y3="1.99159"
                           yFract="0.4501994"
                           z3="4.0991"
                           zFract="0.24342066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13968"
                           xFract="0.24550609"
                           y3="2.41407"
                           yFract="0.54570011"
                           z3="6.27918"
                           zFract="0.37288238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69247"
                           xFract="0.53670927"
                           y3="0.0851"
                           yFract="0.01923744"
                           z3="0.04026"
                           zFract="0.0023908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1636"
                           xFract="0.17578458"
                           y3="3.57068"
                           yFract="0.80715139"
                           z3="1.94631"
                           zFract="0.11557953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18545"
                           xFract="0.81647518"
                           y3="1.70649"
                           yFract="0.3857525"
                           z3="12.7805"
                           zFract="0.7589563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57698"
                           xFract="0.4773374"
                           y3="3.22393"
                           yFract="0.72876899"
                           z3="14.76887"
                           zFract="0.87703353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64055"
                           xFract="0.89699365"
                           y3="1.63063"
                           yFract="0.36860446"
                           z3="8.40764"
                           zFract="0.4992787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75775"
                           xFract="0.00419147"
                           y3="3.08159"
                           yFract="0.69659254"
                           z3="10.63117"
                           zFract="0.63132064"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.31567"
                           xFract="0.41285639"
                           y3="4.19954"
                           yFract="0.94930528"
                           z3="4.18756"
                           zFract="0.24867377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61173"
                           xFract="0.7428209"
                           y3="0.31649"
                           yFract="0.07154331"
                           z3="6.34705"
                           zFract="0.37691277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.72081"
                           xFract="0.97269268"
                           y3="2.16137"
                           yFract="0.48857817"
                           z3="16.73855"
                           zFract="0.99400086"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40569"
                           xFract="0.6439965"
                           y3="1.53105"
                           yFract="0.34609414"
                           z3="2.08864"
                           zFract="0.12403165"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71039"
                           xFract="0.30010214"
                           y3="3.88561"
                           yFract="0.87834137"
                           z3="12.69956"
                           zFract="0.75414977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40749"
                           xFract="0.98354106"
                           y3="1.06799"
                           yFract="0.24141994"
                           z3="14.72127"
                           zFract="0.87420685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.29769"
                           xFract="0.37234505"
                           y3="3.80997"
                           yFract="0.86124305"
                           z3="8.41399"
                           zFract="0.49965578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98816"
                           xFract="0.47862476"
                           y3="0.79109"
                           yFract="0.17882621"
                           z3="10.60081"
                           zFract="0.62951775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06514"
                           xFract="0.41956078"
                           y3="1.86723"
                           yFract="0.42208728"
                           z3="4.2182"
                           zFract="0.25049329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43883"
                           xFract="0.74601522"
                           y3="2.37627"
                           yFract="0.53715599"
                           z3="6.38459"
                           zFract="0.37914204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.50806"
                           xFract="0.9892599"
                           y3="4.40849"
                           yFract="0.99653902"
                           z3="16.75687"
                           zFract="0.99508878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30309"
                           xFract="0.66272419"
                           y3="3.6065"
                           yFract="0.81524904"
                           z3="2.1157"
                           zFract="0.12563858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71436"
                           xFract="0.34673561"
                           y3="1.83047"
                           yFract="0.41377761"
                           z3="12.67967"
                           zFract="0.75296862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01998"
                           xFract="0.95594004"
                           y3="3.22702"
                           yFract="0.72946802"
                           z3="14.69699"
                           zFract="0.87276501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.05074"
                           xFract="0.37952486"
                           y3="1.53795"
                           yFract="0.34765359"
                           z3="8.47435"
                           zFract="0.5032402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78187"
                           xFract="0.51104365"
                           y3="3.16727"
                           yFract="0.71596105"
                           z3="10.50604"
                           zFract="0.62388993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s12s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.669">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31162"
                           xFract="0.92196438"
                           y3="4.15333"
                           yFract="0.9388601"
                           z3="4.13307"
                           zFract="0.24543793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14355"
                           xFract="0.24692847"
                           y3="0.20404"
                           yFract="0.04612346"
                           z3="6.45063"
                           zFract="0.38306375"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.1874"
                           xFract="0.47893514"
                           y3="2.18079"
                           yFract="0.4929675"
                           z3="16.79799"
                           zFract="0.99753064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07914"
                           xFract="0.14289717"
                           y3="1.40137"
                           yFract="0.31677945"
                           z3="2.04362"
                           zFract="0.12135818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90393"
                           xFract="0.82491444"
                           y3="4.00081"
                           yFract="0.90438289"
                           z3="12.59871"
                           zFract="0.7481609"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95981"
                           xFract="0.50009235"
                           y3="1.03013"
                           yFract="0.23286116"
                           z3="14.74095"
                           zFract="0.87537553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23905"
                           xFract="0.87443228"
                           y3="3.85848"
                           yFract="0.87220929"
                           z3="8.33469"
                           zFract="0.49494664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.44431"
                           xFract="0.01093"
                           y3="0.86627"
                           yFract="0.1958201"
                           z3="10.57285"
                           zFract="0.62785737"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.61838"
                           xFract="0.93297977"
                           y3="1.98742"
                           yFract="0.44925677"
                           z3="4.10408"
                           zFract="0.24371639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14201"
                           xFract="0.24716353"
                           y3="2.43277"
                           yFract="0.54992724"
                           z3="6.29648"
                           zFract="0.37390972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.68697"
                           xFract="0.53820841"
                           y3="0.10789"
                           yFract="0.02438911"
                           z3="0.03266"
                           zFract="0.00193948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.16833"
                           xFract="0.17398266"
                           y3="3.56293"
                           yFract="0.8053995"
                           z3="1.94959"
                           zFract="0.11577431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18344"
                           xFract="0.81580139"
                           y3="1.70401"
                           yFract="0.38519189"
                           z3="12.7776"
                           zFract="0.75878409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5838"
                           xFract="0.47910315"
                           y3="3.22774"
                           yFract="0.72963024"
                           z3="14.76484"
                           zFract="0.87679421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.64693"
                           xFract="0.89799398"
                           y3="1.62843"
                           yFract="0.36810715"
                           z3="8.41103"
                           zFract="0.49948001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76423"
                           xFract="0.00243352"
                           y3="3.07726"
                           yFract="0.69561374"
                           z3="10.62212"
                           zFract="0.63078322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30441"
                           xFract="0.41620225"
                           y3="4.20964"
                           yFract="0.95158839"
                           z3="4.17597"
                           zFract="0.24798551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6212"
                           xFract="0.74388248"
                           y3="0.30948"
                           yFract="0.0699587"
                           z3="6.32963"
                           zFract="0.3758783"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70826"
                           xFract="0.9709671"
                           y3="2.16784"
                           yFract="0.49004071"
                           z3="16.74882"
                           zFract="0.99461074"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40152"
                           xFract="0.64343899"
                           y3="1.53334"
                           yFract="0.34661179"
                           z3="2.08599"
                           zFract="0.12387428"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72035"
                           xFract="0.29785506"
                           y3="3.88298"
                           yFract="0.87774685"
                           z3="12.69616"
                           zFract="0.75394786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39317"
                           xFract="0.98079648"
                           y3="1.06851"
                           yFract="0.24153749"
                           z3="14.72157"
                           zFract="0.87422467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.29018"
                           xFract="0.37399947"
                           y3="3.8116"
                           yFract="0.86161151"
                           z3="8.41379"
                           zFract="0.49964391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97411"
                           xFract="0.47475758"
                           y3="0.78121"
                           yFract="0.17659283"
                           z3="10.60076"
                           zFract="0.62951478"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04884"
                           xFract="0.41572557"
                           y3="1.86153"
                           yFract="0.42079879"
                           z3="4.20706"
                           zFract="0.24983175"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44119"
                           xFract="0.74789569"
                           y3="2.38882"
                           yFract="0.53999292"
                           z3="6.38261"
                           zFract="0.37902446"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.50148"
                           xFract="0.98912915"
                           y3="4.41873"
                           yFract="0.99885377"
                           z3="16.77147"
                           zFract="0.99595578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30536"
                           xFract="0.6620971"
                           y3="3.59702"
                           yFract="0.81310609"
                           z3="2.11811"
                           zFract="0.12578169"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7159"
                           xFract="0.3464923"
                           y3="1.82565"
                           yFract="0.41268805"
                           z3="12.6931"
                           zFract="0.75376615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02621"
                           xFract="0.95783555"
                           y3="3.2330"
                           yFract="0.7308198"
                           z3="14.70732"
                           zFract="0.87337844"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.06352"
                           xFract="0.38218045"
                           y3="1.53931"
                           yFract="0.34796102"
                           z3="8.47388"
                           zFract="0.50321229"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77491"
                           xFract="0.50798575"
                           y3="3.15227"
                           yFract="0.7125703"
                           z3="10.5156"
                           zFract="0.62445764"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s3s19;s1s4s12s17s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22s27;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.670">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30981"
                           xFract="0.92242157"
                           y3="4.16051"
                           yFract="0.94048313"
                           z3="4.12701"
                           zFract="0.24507807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15536"
                           xFract="0.24782199"
                           y3="0.19149"
                           yFract="0.04328654"
                           z3="6.44614"
                           zFract="0.38279712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.17858"
                           xFract="0.47762669"
                           y3="2.18449"
                           yFract="0.49380388"
                           z3="16.79592"
                           zFract="0.99740772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07345"
                           xFract="0.14253496"
                           y3="1.38831"
                           yFract="0.31382724"
                           z3="2.05142"
                           zFract="0.12182138"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91264"
                           xFract="0.82655965"
                           y3="4.00028"
                           yFract="0.90426308"
                           z3="12.58896"
                           zFract="0.74758191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95863"
                           xFract="0.5002965"
                           y3="1.03398"
                           yFract="0.23373145"
                           z3="14.73963"
                           zFract="0.87529714"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23843"
                           xFract="0.87344513"
                           y3="3.85082"
                           yFract="0.87047774"
                           z3="8.3322"
                           zFract="0.49479877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43245"
                           xFract="0.01290705"
                           y3="0.86322"
                           yFract="0.19513065"
                           z3="10.57535"
                           zFract="0.62800583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63002"
                           xFract="0.93476908"
                           y3="1.98309"
                           yFract="0.44827798"
                           z3="4.10978"
                           zFract="0.24405488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14415"
                           xFract="0.24888642"
                           y3="2.45172"
                           yFract="0.55421088"
                           z3="6.31389"
                           zFract="0.37494359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.68003"
                           xFract="0.53927419"
                           y3="0.12934"
                           yFract="0.02923788"
                           z3="0.02518"
                           zFract="0.00149529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1740"
                           xFract="0.17206794"
                           y3="3.55581"
                           yFract="0.80379003"
                           z3="1.9532"
                           zFract="0.11598869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18148"
                           xFract="0.81514191"
                           y3="1.70157"
                           yFract="0.38464033"
                           z3="12.77301"
                           zFract="0.75851152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59011"
                           xFract="0.48081539"
                           y3="3.23196"
                           yFract="0.73058417"
                           z3="14.76034"
                           zFract="0.87652698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65279"
                           xFract="0.89891624"
                           y3="1.62644"
                           yFract="0.36765731"
                           z3="8.41511"
                           zFract="0.49972229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.77119"
                           xFract="0.00049344"
                           y3="3.07215"
                           yFract="0.69445863"
                           z3="10.6123"
                           zFract="0.63020007"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29207"
                           xFract="0.41970755"
                           y3="4.21928"
                           yFract="0.95376751"
                           z3="4.16452"
                           zFract="0.24730556"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63122"
                           xFract="0.74493984"
                           y3="0.30148"
                           yFract="0.06815031"
                           z3="6.31138"
                           zFract="0.37479454"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69653"
                           xFract="0.9695456"
                           y3="2.17558"
                           yFract="0.49179033"
                           z3="16.75982"
                           zFract="0.99526396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39798"
                           xFract="0.64285787"
                           y3="1.53433"
                           yFract="0.34683558"
                           z3="2.0831"
                           zFract="0.12370266"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72977"
                           xFract="0.29576569"
                           y3="3.88081"
                           yFract="0.87725632"
                           z3="12.69287"
                           zFract="0.75375249"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37972"
                           xFract="0.97818039"
                           y3="1.06866"
                           yFract="0.24157139"
                           z3="14.72164"
                           zFract="0.87422882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2823"
                           xFract="0.37571616"
                           y3="3.81314"
                           yFract="0.86195963"
                           z3="8.41399"
                           zFract="0.49965578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96107"
                           xFract="0.47119549"
                           y3="0.77228"
                           yFract="0.1745742"
                           z3="10.60082"
                           zFract="0.62951834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0325"
                           xFract="0.41198878"
                           y3="1.85677"
                           yFract="0.41972279"
                           z3="4.19608"
                           zFract="0.24917972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44285"
                           xFract="0.74973068"
                           y3="2.40218"
                           yFract="0.54301295"
                           z3="6.37985"
                           zFract="0.37886056"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.05002"
                           xFract="0.98916995"
                           y3="0.0049"
                           yFract="0.00110876"
                           z3="16.78683"
                           zFract="0.99686792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30682"
                           xFract="0.66137361"
                           y3="3.58809"
                           yFract="0.81108746"
                           z3="2.11987"
                           zFract="0.12588621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71697"
                           xFract="0.34608239"
                           y3="1.82017"
                           yFract="0.4114493"
                           z3="12.70625"
                           zFract="0.75454705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03311"
                           xFract="0.95993681"
                           y3="3.23964"
                           yFract="0.73232078"
                           z3="14.71756"
                           zFract="0.87398654"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.07615"
                           xFract="0.38492874"
                           y3="1.54175"
                           yFract="0.34851258"
                           z3="8.47347"
                           zFract="0.50318794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76825"
                           xFract="0.50490407"
                           y3="3.13654"
                           yFract="0.70901454"
                           z3="10.52524"
                           zFract="0.6250301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s8;s1s12;s2s15;s3;s4s9s11;s5s14s16;s6s13s19;s7s10;s8s13;s1s4s9s10s20;s2s7s9s10s15s18s25;s19s22;s1s4s12s17s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.671">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30828"
                           xFract="0.92292113"
                           y3="4.16758"
                           yFract="0.94208131"
                           z3="4.12206"
                           zFract="0.24478412"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16643"
                           xFract="0.24860229"
                           y3="0.17922"
                           yFract="0.04051291"
                           z3="6.44028"
                           zFract="0.38244913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16967"
                           xFract="0.47631418"
                           y3="2.18831"
                           yFract="0.49466739"
                           z3="16.79449"
                           zFract="0.9973228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06795"
                           xFract="0.14208018"
                           y3="1.37476"
                           yFract="0.31076426"
                           z3="2.05911"
                           zFract="0.12227804"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92114"
                           xFract="0.82814114"
                           y3="3.99955"
                           yFract="0.90409807"
                           z3="12.57973"
                           zFract="0.74703379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95609"
                           xFract="0.50017563"
                           y3="1.03731"
                           yFract="0.23448419"
                           z3="14.73848"
                           zFract="0.87522885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23794"
                           xFract="0.87244275"
                           y3="3.8428"
                           yFract="0.86866482"
                           z3="8.33074"
                           zFract="0.49471207"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.42131"
                           xFract="0.01480078"
                           y3="0.86068"
                           yFract="0.19455648"
                           z3="10.57743"
                           zFract="0.62812935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.64174"
                           xFract="0.93657178"
                           y3="1.97874"
                           yFract="0.44729467"
                           z3="4.11615"
                           zFract="0.24443316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14599"
                           xFract="0.25066239"
                           y3="2.47062"
                           yFract="0.55848323"
                           z3="6.33121"
                           zFract="0.37597212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.67167"
                           xFract="0.53987436"
                           y3="0.14913"
                           yFract="0.0337114"
                           z3="0.01793"
                           zFract="0.00106475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18047"
                           xFract="0.17007233"
                           y3="3.54936"
                           yFract="0.802332"
                           z3="1.95712"
                           zFract="0.11622147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17959"
                           xFract="0.81450178"
                           y3="1.69918"
                           yFract="0.38410007"
                           z3="12.76676"
                           zFract="0.75814037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59586"
                           xFract="0.48246321"
                           y3="3.23658"
                           yFract="0.73162853"
                           z3="14.75538"
                           zFract="0.87623244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.65813"
                           xFract="0.89975365"
                           y3="1.6246"
                           yFract="0.36724138"
                           z3="8.41975"
                           zFract="0.49999784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32957"
                           xFract="0.99837017"
                           y3="3.0662"
                           yFract="0.69311476"
                           z3="10.60178"
                           zFract="0.62957535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.27879"
                           xFract="0.42333923"
                           y3="4.22841"
                           yFract="0.95583135"
                           z3="4.15326"
                           zFract="0.2466369"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64174"
                           xFract="0.74601371"
                           y3="0.29276"
                           yFract="0.06617916"
                           z3="6.29252"
                           zFract="0.37367456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6858"
                           xFract="0.96846905"
                           y3="2.18464"
                           yFract="0.49383834"
                           z3="16.77145"
                           zFract="0.99595459"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39518"
                           xFract="0.64226678"
                           y3="1.53395"
                           yFract="0.34674968"
                           z3="2.08008"
                           zFract="0.12352332"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73853"
                           xFract="0.293853"
                           y3="3.87906"
                           yFract="0.87686073"
                           z3="12.68974"
                           zFract="0.75356662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36728"
                           xFract="0.97572474"
                           y3="1.06848"
                           yFract="0.2415307"
                           z3="14.72158"
                           zFract="0.87422526"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.27409"
                           xFract="0.37748953"
                           y3="3.81461"
                           yFract="0.86229192"
                           z3="8.41466"
                           zFract="0.49969557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94928"
                           xFract="0.46798888"
                           y3="0.76433"
                           yFract="0.17277711"
                           z3="10.60101"
                           zFract="0.62952962"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01636"
                           xFract="0.40840868"
                           y3="1.85305"
                           yFract="0.41888188"
                           z3="4.1855"
                           zFract="0.24855143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44381"
                           xFract="0.7514874"
                           y3="2.41606"
                           yFract="0.54615052"
                           z3="6.37628"
                           zFract="0.37864856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.04547"
                           xFract="0.98936652"
                           y3="0.01452"
                           yFract="0.00328336"
                           z3="16.80279"
                           zFract="0.99781569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30736"
                           xFract="0.66054234"
                           y3="3.5798"
                           yFract="0.80921351"
                           z3="2.12093"
                           zFract="0.12594916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71753"
                           xFract="0.34550596"
                           y3="1.8141"
                           yFract="0.41007718"
                           z3="12.71903"
                           zFract="0.75530597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04062"
                           xFract="0.96223096"
                           y3="3.24693"
                           yFract="0.73396868"
                           z3="14.7276"
                           zFract="0.87458275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.0885"
                           xFract="0.38773637"
                           y3="1.5452"
                           yFract="0.34929245"
                           z3="8.47304"
                           zFract="0.5031624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76192"
                           xFract="0.5018237"
                           y3="3.12025"
                           yFract="0.70533218"
                           z3="10.53489"
                           zFract="0.62560316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s15;s3;s4s9s11;s5s14;s6s13s19;s7s10;s8s13s16;s1s4s9s10s20;s2s7s9s10s15s18s25;s19s22;s1s4s12s17s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.672">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30714"
                           xFract="0.92346653"
                           y3="4.17438"
                           yFract="0.94361844"
                           z3="4.11824"
                           zFract="0.24455727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17667"
                           xFract="0.24928227"
                           y3="0.1675"
                           yFract="0.03786361"
                           z3="6.43313"
                           zFract="0.38202453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16066"
                           xFract="0.47500131"
                           y3="2.1923"
                           yFract="0.49556932"
                           z3="16.79371"
                           zFract="0.99727648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06278"
                           xFract="0.14152236"
                           y3="1.36087"
                           yFract="0.30762443"
                           z3="2.06658"
                           zFract="0.12272164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92932"
                           xFract="0.829634"
                           y3="3.99859"
                           yFract="0.90388106"
                           z3="12.57114"
                           zFract="0.74652368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95219"
                           xFract="0.49972975"
                           y3="1.04012"
                           yFract="0.23511939"
                           z3="14.73746"
                           zFract="0.87516828"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23763"
                           xFract="0.87145299"
                           y3="3.83458"
                           yFract="0.86680669"
                           z3="8.3303"
                           zFract="0.49468594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41112"
                           xFract="0.01656506"
                           y3="0.85864"
                           yFract="0.19409534"
                           z3="10.57901"
                           zFract="0.62822318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65333"
                           xFract="0.93836034"
                           y3="1.97449"
                           yFract="0.44633396"
                           z3="4.12313"
                           zFract="0.24484766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14744"
                           xFract="0.25247288"
                           y3="2.48915"
                           yFract="0.56267193"
                           z3="6.34825"
                           zFract="0.37698403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66194"
                           xFract="0.53998594"
                           y3="0.16697"
                           yFract="0.03774413"
                           z3="0.01099"
                           zFract="0.00065263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.18761"
                           xFract="0.16802467"
                           y3="3.54361"
                           yFract="0.80103222"
                           z3="1.96135"
                           zFract="0.11647267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17777"
                           xFract="0.81388214"
                           y3="1.69685"
                           yFract="0.38357337"
                           z3="12.75892"
                           zFract="0.7576748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60099"
                           xFract="0.48403374"
                           y3="3.24159"
                           yFract="0.73276104"
                           z3="14.74999"
                           zFract="0.87591236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66297"
                           xFract="0.90050788"
                           y3="1.62289"
                           yFract="0.36685483"
                           z3="8.42486"
                           zFract="0.50030129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32177"
                           xFract="0.99607576"
                           y3="3.05941"
                           yFract="0.69157988"
                           z3="10.59063"
                           zFract="0.62891322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.26473"
                           xFract="0.42705804"
                           y3="4.23696"
                           yFract="0.95776408"
                           z3="4.14225"
                           zFract="0.24598308"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6527"
                           xFract="0.74712059"
                           y3="0.28357"
                           yFract="0.06410176"
                           z3="6.27326"
                           zFract="0.37253083"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.67618"
                           xFract="0.9677556"
                           y3="2.19499"
                           yFract="0.49617795"
                           z3="16.78361"
                           zFract="0.9966767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39322"
                           xFract="0.64167738"
                           y3="1.53213"
                           yFract="0.34633827"
                           z3="2.0770"
                           zFract="0.12334042"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74648"
                           xFract="0.29214069"
                           y3="3.87768"
                           yFract="0.87654878"
                           z3="12.68678"
                           zFract="0.75339084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35598"
                           xFract="0.97345834"
                           y3="1.0680"
                           yFract="0.24142219"
                           z3="14.72148"
                           zFract="0.87421932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.26559"
                           xFract="0.3793129"
                           y3="3.81602"
                           yFract="0.86261066"
                           z3="8.41587"
                           zFract="0.49976743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93896"
                           xFract="0.46517967"
                           y3="0.75735"
                           yFract="0.17119928"
                           z3="10.60133"
                           zFract="0.62954863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00068"
                           xFract="0.40504861"
                           y3="1.85048"
                           yFract="0.41830093"
                           z3="4.17552"
                           zFract="0.24795878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44411"
                           xFract="0.75314205"
                           y3="2.43018"
                           yFract="0.54934234"
                           z3="6.37188"
                           zFract="0.37838727"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.04188"
                           xFract="0.98970468"
                           y3="0.02373"
                           yFract="0.00536528"
                           z3="16.81913"
                           zFract="0.99878602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30686"
                           xFract="0.65958773"
                           y3="3.57222"
                           yFract="0.80750005"
                           z3="2.12122"
                           zFract="0.12596638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71756"
                           xFract="0.34476926"
                           y3="1.80753"
                           yFract="0.40859203"
                           z3="12.73132"
                           zFract="0.7560358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04868"
                           xFract="0.96470285"
                           y3="3.25484"
                           yFract="0.73575674"
                           z3="14.73737"
                           zFract="0.87516293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.10047"
                           xFract="0.39057247"
                           y3="1.54956"
                           yFract="0.35027803"
                           z3="8.47253"
                           zFract="0.50313212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75594"
                           xFract="0.4987689"
                           y3="3.10358"
                           yFract="0.70156393"
                           z3="10.54449"
                           zFract="0.62617324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s15;s3;s4s9s11;s5s14;s6s13s19;s7s10;s8s13s16;s1s4s9s10s20;s2s7s9s10s15s18;s19s22;s1s4s12s17s20;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.673">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30648"
                           xFract="0.92405391"
                           y3="4.18072"
                           yFract="0.9450516"
                           z3="4.11552"
                           zFract="0.24439575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18599"
                           xFract="0.24987595"
                           y3="0.15661"
                           yFract="0.03540193"
                           z3="6.42479"
                           zFract="0.38152927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.15154"
                           xFract="0.47369516"
                           y3="2.19654"
                           yFract="0.49652777"
                           z3="16.79355"
                           zFract="0.99726698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05805"
                           xFract="0.14085694"
                           y3="1.34679"
                           yFract="0.30444165"
                           z3="2.07373"
                           zFract="0.12314623"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93704"
                           xFract="0.83100515"
                           y3="3.99735"
                           yFract="0.90360076"
                           z3="12.56331"
                           zFract="0.74605871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94694"
                           xFract="0.49896872"
                           y3="1.04248"
                           yFract="0.23565287"
                           z3="14.73653"
                           zFract="0.87511305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23757"
                           xFract="0.87050653"
                           y3="3.82631"
                           yFract="0.86493726"
                           z3="8.33086"
                           zFract="0.4947192"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40211"
                           xFract="0.01815032"
                           y3="0.85706"
                           yFract="0.19373819"
                           z3="10.58005"
                           zFract="0.62828494"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.66458"
                           xFract="0.9401072"
                           y3="1.97046"
                           yFract="0.44542298"
                           z3="4.13066"
                           zFract="0.24529482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1484"
                           xFract="0.25430019"
                           y3="2.50698"
                           yFract="0.5667024"
                           z3="6.36483"
                           zFract="0.37796861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65093"
                           xFract="0.53960167"
                           y3="0.18264"
                           yFract="0.04128633"
                           z3="0.00444"
                           zFract="0.00026366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.1953"
                           xFract="0.1659496"
                           y3="3.53857"
                           yFract="0.79989292"
                           z3="1.96591"
                           zFract="0.11674346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17604"
                           xFract="0.81328803"
                           y3="1.69459"
                           yFract="0.3830625"
                           z3="12.74959"
                           zFract="0.75712075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60548"
                           xFract="0.48551967"
                           y3="3.24696"
                           yFract="0.73397493"
                           z3="14.74423"
                           zFract="0.87557031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66731"
                           xFract="0.90117327"
                           y3="1.62126"
                           yFract="0.36648637"
                           z3="8.43029"
                           zFract="0.50062374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31362"
                           xFract="0.9936179"
                           y3="3.05178"
                           yFract="0.68985512"
                           z3="10.57893"
                           zFract="0.62821843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25008"
                           xFract="0.43082342"
                           y3="4.2449"
                           yFract="0.95955892"
                           z3="4.13153"
                           zFract="0.24534648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66405"
                           xFract="0.74828009"
                           y3="0.27417"
                           yFract="0.06197689"
                           z3="6.25382"
                           zFract="0.3713764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.66779"
                           xFract="0.96742422"
                           y3="2.20659"
                           yFract="0.49880013"
                           z3="16.79617"
                           zFract="0.99742256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39214"
                           xFract="0.64109636"
                           y3="1.52886"
                           yFract="0.34559909"
                           z3="2.07396"
                           zFract="0.12315989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75349"
                           xFract="0.29065084"
                           y3="3.87664"
                           yFract="0.87631369"
                           z3="12.68403"
                           zFract="0.75322754"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34591"
                           xFract="0.97140335"
                           y3="1.06726"
                           yFract="0.24125491"
                           z3="14.72146"
                           zFract="0.87421813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.25687"
                           xFract="0.3811782"
                           y3="3.81742"
                           yFract="0.86292713"
                           z3="8.4177"
                           zFract="0.4998761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93031"
                           xFract="0.46280476"
                           y3="0.75132"
                           yFract="0.16983619"
                           z3="10.60179"
                           zFract="0.62957594"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98572"
                           xFract="0.40196626"
                           y3="1.84912"
                           yFract="0.4179935"
                           z3="4.16634"
                           zFract="0.24741364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44377"
                           xFract="0.75466688"
                           y3="2.44426"
                           yFract="0.55252512"
                           z3="6.36665"
                           zFract="0.37807669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03917"
                           xFract="0.99016313"
                           y3="0.03248"
                           yFract="0.00734321"
                           z3="16.83568"
                           zFract="0.99976882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30528"
                           xFract="0.65850872"
                           y3="3.56541"
                           yFract="0.80596065"
                           z3="2.12073"
                           zFract="0.12593728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71701"
                           xFract="0.34387154"
                           y3="1.80054"
                           yFract="0.40701194"
                           z3="12.74305"
                           zFract="0.75673237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05718"
                           xFract="0.96732305"
                           y3="3.2633"
                           yFract="0.73766912"
                           z3="14.74675"
                           zFract="0.87571995"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.11198"
                           xFract="0.39340893"
                           y3="1.55472"
                           yFract="0.35144445"
                           z3="8.47188"
                           zFract="0.50309352"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75031"
                           xFract="0.49576001"
                           y3="3.08671"
                           yFract="0.69775047"
                           z3="10.55398"
                           zFract="0.6267368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s15;s3;s4s9s11;s14;s6s13s19;s7s10;s8s13s16;s1s4s9s10s20;s2s7s9s10s15s18;s19s22;s1s4s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s8s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.674">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30639"
                           xFract="0.92468053"
                           y3="4.18642"
                           yFract="0.94634008"
                           z3="4.11387"
                           zFract="0.24429776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19435"
                           xFract="0.25040377"
                           y3="0.1468"
                           yFract="0.03318438"
                           z3="6.41536"
                           zFract="0.38096928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.14232"
                           xFract="0.47240447"
                           y3="2.20109"
                           yFract="0.4975563"
                           z3="16.79401"
                           zFract="0.9972943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05386"
                           xFract="0.14008015"
                           y3="1.33266"
                           yFract="0.30124757"
                           z3="2.08046"
                           zFract="0.12354589"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94417"
                           xFract="0.83222463"
                           y3="3.99579"
                           yFract="0.90324812"
                           z3="12.55634"
                           zFract="0.7456448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9404"
                           xFract="0.49791108"
                           y3="1.04445"
                           yFract="0.23609818"
                           z3="14.73565"
                           zFract="0.87506079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2378"
                           xFract="0.8696304"
                           y3="3.81816"
                           yFract="0.86309496"
                           z3="8.33241"
                           zFract="0.49481124"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39444"
                           xFract="0.01952072"
                           y3="0.8559"
                           yFract="0.19347597"
                           z3="10.5805"
                           zFract="0.62831166"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67527"
                           xFract="0.94178399"
                           y3="1.96678"
                           yFract="0.44459112"
                           z3="4.13865"
                           zFract="0.2457693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1488"
                           xFract="0.25612183"
                           y3="2.52379"
                           yFract="0.5705023"
                           z3="6.38078"
                           zFract="0.37891579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.63874"
                           xFract="0.53872192"
                           y3="0.19597"
                           yFract="0.04429957"
                           z3="16.83789"
                           zFract="0.99990006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.20339"
                           xFract="0.16387646"
                           y3="3.53424"
                           yFract="0.79891413"
                           z3="1.97081"
                           zFract="0.11703444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1744"
                           xFract="0.81271945"
                           y3="1.6924"
                           yFract="0.38256745"
                           z3="12.7389"
                           zFract="0.75648593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60932"
                           xFract="0.48691565"
                           y3="3.25266"
                           yFract="0.73526341"
                           z3="14.73815"
                           zFract="0.87520925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67118"
                           xFract="0.90175343"
                           y3="1.61969"
                           yFract="0.36613148"
                           z3="8.43593"
                           zFract="0.50095867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.30518"
                           xFract="0.99101058"
                           y3="3.04333"
                           yFract="0.68794499"
                           z3="10.56677"
                           zFract="0.62749632"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2350"
                           xFract="0.43460063"
                           y3="4.2522"
                           yFract="0.96120908"
                           z3="4.12114"
                           zFract="0.24472948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67571"
                           xFract="0.7495014"
                           y3="0.26478"
                           yFract="0.05985429"
                           z3="6.23441"
                           zFract="0.37022376"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.66068"
                           xFract="0.96747341"
                           y3="2.21934"
                           yFract="0.50168226"
                           z3="16.80899"
                           zFract="0.99818387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39199"
                           xFract="0.64053352"
                           y3="1.52414"
                           yFract="0.34453213"
                           z3="2.07107"
                           zFract="0.12298827"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75947"
                           xFract="0.28939426"
                           y3="3.87588"
                           yFract="0.87614189"
                           z3="12.68148"
                           zFract="0.75307611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33711"
                           xFract="0.96957212"
                           y3="1.0663"
                           yFract="0.2410379"
                           z3="14.72159"
                           zFract="0.87422585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2480"
                           xFract="0.38307739"
                           y3="3.81886"
                           yFract="0.86325264"
                           z3="8.4202"
                           zFract="0.50002456"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92349"
                           xFract="0.46088983"
                           y3="0.74619"
                           yFract="0.16867656"
                           z3="10.60238"
                           zFract="0.62961098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97175"
                           xFract="0.39922125"
                           y3="1.84903"
                           yFract="0.41797315"
                           z3="4.15815"
                           zFract="0.24692728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44285"
                           xFract="0.75604426"
                           y3="2.45804"
                           yFract="0.55564009"
                           z3="6.36059"
                           zFract="0.37771682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03726"
                           xFract="0.99071942"
                           y3="0.04071"
                           yFract="0.0092036"
                           z3="0.01265"
                           zFract="0.00075121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.30256"
                           xFract="0.65729583"
                           y3="3.55939"
                           yFract="0.80459983"
                           z3="2.11944"
                           zFract="0.12586067"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71586"
                           xFract="0.34281907"
                           y3="1.79322"
                           yFract="0.40535725"
                           z3="12.75412"
                           zFract="0.75738976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06605"
                           xFract="0.97007105"
                           y3="3.27225"
                           yFract="0.73969227"
                           z3="14.7557"
                           zFract="0.87625144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.12293"
                           xFract="0.39621149"
                           y3="1.56055"
                           yFract="0.35276233"
                           z3="8.47103"
                           zFract="0.50304304"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74504"
                           xFract="0.49281934"
                           y3="3.06982"
                           yFract="0.69393249"
                           z3="10.5633"
                           zFract="0.62729026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s15;s3s11;s4s9;s14;s6s13s19;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;;s1s4s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.675">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30695"
                           xFract="0.92534285"
                           y3="4.19131"
                           yFract="0.94744547"
                           z3="4.11322"
                           zFract="0.24425916"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20171"
                           xFract="0.25088275"
                           y3="0.13829"
                           yFract="0.0312607"
                           z3="6.40495"
                           zFract="0.3803511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.1330"
                           xFract="0.47113377"
                           y3="2.20599"
                           yFract="0.49866394"
                           z3="16.79504"
                           zFract="0.99735546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05029"
                           xFract="0.13919103"
                           y3="1.31861"
                           yFract="0.29807157"
                           z3="2.0867"
                           zFract="0.12391644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9506"
                           xFract="0.83326526"
                           y3="3.99386"
                           yFract="0.90281185"
                           z3="12.55031"
                           zFract="0.74528672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93263"
                           xFract="0.49657422"
                           y3="1.04608"
                           yFract="0.23646664"
                           z3="14.73479"
                           zFract="0.87500972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2384"
                           xFract="0.86885722"
                           y3="3.81028"
                           yFract="0.86131368"
                           z3="8.33488"
                           zFract="0.49495792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3883"
                           xFract="0.02063456"
                           y3="0.85512"
                           yFract="0.19329965"
                           z3="10.58035"
                           zFract="0.62830275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68522"
                           xFract="0.94337017"
                           y3="1.96358"
                           yFract="0.44386776"
                           z3="4.14706"
                           zFract="0.24626872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14858"
                           xFract="0.25791679"
                           y3="2.53929"
                           yFract="0.57400607"
                           z3="6.39596"
                           zFract="0.37981723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.62551"
                           xFract="0.53736393"
                           y3="0.20687"
                           yFract="0.04676351"
                           z3="16.83224"
                           zFract="0.99956454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.21178"
                           xFract="0.16182258"
                           y3="3.5306"
                           yFract="0.7980913"
                           z3="1.9761"
                           zFract="0.11734858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17288"
                           xFract="0.81218115"
                           y3="1.69027"
                           yFract="0.38208597"
                           z3="12.72698"
                           zFract="0.75577808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61251"
                           xFract="0.48821829"
                           y3="3.25866"
                           yFract="0.73661971"
                           z3="14.73179"
                           zFract="0.87483157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67461"
                           xFract="0.90224859"
                           y3="1.61813"
                           yFract="0.36577884"
                           z3="8.44166"
                           zFract="0.50129894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.29653"
                           xFract="0.98827399"
                           y3="3.0341"
                           yFract="0.68585855"
                           z3="10.55423"
                           zFract="0.62675164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.21968"
                           xFract="0.43835137"
                           y3="4.25885"
                           yFract="0.96271232"
                           z3="4.11111"
                           zFract="0.24413386"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6876"
                           xFract="0.75079599"
                           y3="0.25564"
                           yFract="0.0577882"
                           z3="6.21524"
                           zFract="0.36908537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.65489"
                           xFract="0.96789402"
                           y3="2.23309"
                           yFract="0.50479045"
                           z3="16.82194"
                           zFract="0.99895289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39278"
                           xFract="0.6399942"
                           y3="1.5180"
                           yFract="0.34314419"
                           z3="2.0684"
                           zFract="0.12282972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76433"
                           xFract="0.28838181"
                           y3="3.87534"
                           yFract="0.87601982"
                           z3="12.67913"
                           zFract="0.75293655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32961"
                           xFract="0.96797955"
                           y3="1.0652"
                           yFract="0.24078925"
                           z3="14.72196"
                           zFract="0.87424783"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23905"
                           xFract="0.38500129"
                           y3="3.82038"
                           yFract="0.86359624"
                           z3="8.42342"
                           zFract="0.50021577"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91862"
                           xFract="0.45945158"
                           y3="0.7419"
                           yFract="0.1677068"
                           z3="10.6031"
                           zFract="0.62965374"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95903"
                           xFract="0.39687015"
                           y3="1.85026"
                           yFract="0.41825119"
                           z3="4.15107"
                           zFract="0.24650685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44137"
                           xFract="0.75725098"
                           y3="2.47128"
                           yFract="0.55863299"
                           z3="6.35372"
                           zFract="0.37730886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03602"
                           xFract="0.9913447"
                           y3="0.04839"
                           yFract="0.01093966"
                           z3="0.02902"
                           zFract="0.00172332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2987"
                           xFract="0.65595018"
                           y3="3.55417"
                           yFract="0.80341985"
                           z3="2.11739"
                           zFract="0.12573894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71409"
                           xFract="0.34161583"
                           y3="1.78564"
                           yFract="0.4036438"
                           z3="12.76445"
                           zFract="0.75800319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0752"
                           xFract="0.97292022"
                           y3="3.28161"
                           yFract="0.7418081"
                           z3="14.76415"
                           zFract="0.87675323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13325"
                           xFract="0.39895062"
                           y3="1.56691"
                           yFract="0.35420001"
                           z3="8.46992"
                           zFract="0.50297713"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74013"
                           xFract="0.48996496"
                           y3="3.05307"
                           yFract="0.69014615"
                           z3="10.57243"
                           zFract="0.62783243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9s15;s3s11;s4s9;s14;s6s13s19;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;;s1s4s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.676">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30825"
                           xFract="0.92604154"
                           y3="4.19524"
                           yFract="0.94833384"
                           z3="4.11348"
                           zFract="0.2442746"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20804"
                           xFract="0.25133303"
                           y3="0.13131"
                           yFract="0.02968287"
                           z3="6.3937"
                           zFract="0.37968303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.12362"
                           xFract="0.4698954"
                           y3="2.21128"
                           yFract="0.49985974"
                           z3="16.79659"
                           zFract="0.99744751"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04742"
                           xFract="0.13818973"
                           y3="1.30478"
                           yFract="0.2949453"
                           z3="2.0924"
                           zFract="0.12425493"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95626"
                           xFract="0.8341122"
                           y3="3.99155"
                           yFract="0.90228968"
                           z3="12.54526"
                           zFract="0.74498683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92374"
                           xFract="0.4949921"
                           y3="1.04748"
                           yFract="0.23678311"
                           z3="14.73393"
                           zFract="0.87495865"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.23941"
                           xFract="0.86820838"
                           y3="3.80279"
                           yFract="0.85962057"
                           z3="8.33822"
                           zFract="0.49515626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.3838"
                           xFract="0.02145899"
                           y3="0.85462"
                           yFract="0.19318663"
                           z3="10.57957"
                           zFract="0.62825643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69426"
                           xFract="0.94484489"
                           y3="1.96097"
                           yFract="0.44327777"
                           z3="4.15582"
                           zFract="0.24678892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14769"
                           xFract="0.25966546"
                           y3="2.55322"
                           yFract="0.57715494"
                           z3="6.41026"
                           zFract="0.38066642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.6114"
                           xFract="0.53555562"
                           y3="0.21531"
                           yFract="0.04867137"
                           z3="16.82707"
                           zFract="0.99925753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.22037"
                           xFract="0.15980867"
                           y3="3.52766"
                           yFract="0.79742671"
                           z3="1.98185"
                           zFract="0.11769004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17146"
                           xFract="0.81166807"
                           y3="1.68819"
                           yFract="0.38161578"
                           z3="12.71399"
                           zFract="0.75500668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61507"
                           xFract="0.48942585"
                           y3="3.26491"
                           yFract="0.73803252"
                           z3="14.72523"
                           zFract="0.87444201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67763"
                           xFract="0.90266235"
                           y3="1.61656"
                           yFract="0.36542394"
                           z3="8.44734"
                           zFract="0.50163624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.28773"
                           xFract="0.98543005"
                           y3="3.02418"
                           yFract="0.68361613"
                           z3="10.5414"
                           zFract="0.62598975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2043"
                           xFract="0.44204038"
                           y3="4.26485"
                           yFract="0.96406862"
                           z3="4.10146"
                           zFract="0.24356081"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69966"
                           xFract="0.75217473"
                           y3="0.24695"
                           yFract="0.05582382"
                           z3="6.19655"
                           zFract="0.36797548"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.65042"
                           xFract="0.96866912"
                           y3="2.24769"
                           yFract="0.50809077"
                           z3="16.83487"
                           zFract="0.99972072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3945"
                           xFract="0.63948435"
                           y3="1.51051"
                           yFract="0.34145107"
                           z3="2.06603"
                           zFract="0.12268898"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76801"
                           xFract="0.28762071"
                           y3="3.87498"
                           yFract="0.87593844"
                           z3="12.67697"
                           zFract="0.75280828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32338"
                           xFract="0.96662544"
                           y3="1.06401"
                           yFract="0.24052025"
                           z3="14.72262"
                           zFract="0.87428702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23011"
                           xFract="0.38694017"
                           y3="3.82205"
                           yFract="0.86397374"
                           z3="8.4274"
                           zFract="0.50045212"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9158"
                           xFract="0.45850167"
                           y3="0.73838"
                           yFract="0.1669111"
                           z3="10.60391"
                           zFract="0.62970184"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94778"
                           xFract="0.39495601"
                           y3="1.85281"
                           yFract="0.41882762"
                           z3="4.14524"
                           zFract="0.24616064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4394"
                           xFract="0.7582804"
                           y3="2.4838"
                           yFract="0.56146313"
                           z3="6.34607"
                           zFract="0.37685457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03534"
                           xFract="0.99201519"
                           y3="0.0555"
                           yFract="0.01254688"
                           z3="0.04503"
                           zFract="0.00267406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.29369"
                           xFract="0.65446418"
                           y3="3.5497"
                           yFract="0.80240941"
                           z3="2.1146"
                           zFract="0.12557326"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71168"
                           xFract="0.3402681"
                           y3="1.77789"
                           yFract="0.40189191"
                           z3="12.77396"
                           zFract="0.75856793"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08455"
                           xFract="0.97584583"
                           y3="3.2913"
                           yFract="0.74399852"
                           z3="14.77206"
                           zFract="0.87722296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1429"
                           xFract="0.40160606"
                           y3="1.57369"
                           yFract="0.35573263"
                           z3="8.46853"
                           zFract="0.50289458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73557"
                           xFract="0.48721414"
                           y3="3.03663"
                           yFract="0.68642989"
                           z3="10.58134"
                           zFract="0.62836154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9s15;s3s11;s4s9;s14;s6s13s19;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s19s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.677">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31037"
                           xFract="0.92677755"
                           y3="4.19808"
                           yFract="0.94897583"
                           z3="4.11451"
                           zFract="0.24433577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21334"
                           xFract="0.25177381"
                           y3="0.12603"
                           yFract="0.02848933"
                           z3="6.38171"
                           zFract="0.37897101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.11419"
                           xFract="0.46869584"
                           y3="2.2170"
                           yFract="0.50115274"
                           z3="16.79863"
                           zFract="0.99756865"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04529"
                           xFract="0.13708426"
                           y3="1.29131"
                           yFract="0.29190041"
                           z3="2.09754"
                           zFract="0.12456017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96106"
                           xFract="0.83474445"
                           y3="3.98883"
                           yFract="0.90167482"
                           z3="12.54122"
                           zFract="0.74474692"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91385"
                           xFract="0.49319501"
                           y3="1.04871"
                           yFract="0.23706115"
                           z3="14.73302"
                           zFract="0.87490461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24088"
                           xFract="0.8677095"
                           y3="3.79583"
                           yFract="0.85804726"
                           z3="8.34233"
                           zFract="0.49540033"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38101"
                           xFract="0.02197353"
                           y3="0.85434"
                           yFract="0.19312334"
                           z3="10.57815"
                           zFract="0.62817211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70226"
                           xFract="0.94619061"
                           y3="1.95902"
                           yFract="0.44283698"
                           z3="4.16486"
                           zFract="0.24732575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14609"
                           xFract="0.26135081"
                           y3="2.56536"
                           yFract="0.57989919"
                           z3="6.42356"
                           zFract="0.38145623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.59657"
                           xFract="0.53333058"
                           y3="0.22131"
                           yFract="0.05002766"
                           z3="16.8224"
                           zFract="0.99898021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.22907"
                           xFract="0.15784782"
                           y3="3.52538"
                           yFract="0.79691132"
                           z3="1.98811"
                           zFract="0.11806178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17017"
                           xFract="0.81118609"
                           y3="1.68616"
                           yFract="0.3811569"
                           z3="12.70008"
                           zFract="0.75418065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61702"
                           xFract="0.49053887"
                           y3="3.27138"
                           yFract="0.73949507"
                           z3="14.71853"
                           zFract="0.87404414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68028"
                           xFract="0.90300028"
                           y3="1.61496"
                           yFract="0.36506226"
                           z3="8.45288"
                           zFract="0.50196522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.27884"
                           xFract="0.98249955"
                           y3="3.01365"
                           yFract="0.68123583"
                           z3="10.5284"
                           zFract="0.62521776"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.18902"
                           xFract="0.44563861"
                           y3="4.27022"
                           yFract="0.96528251"
                           z3="4.0922"
                           zFract="0.24301091"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7118"
                           xFract="0.7536392"
                           y3="0.23888"
                           yFract="0.05399961"
                           z3="6.17853"
                           zFract="0.36690539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64722"
                           xFract="0.96976405"
                           y3="2.26292"
                           yFract="0.51153351"
                           z3="0.0081"
                           zFract="0.00048101"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.39712"
                           xFract="0.63900716"
                           y3="1.50175"
                           yFract="0.33947088"
                           z3="2.06403"
                           zFract="0.12257021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77046"
                           xFract="0.28711283"
                           y3="3.87473"
                           yFract="0.87588193"
                           z3="12.6750"
                           zFract="0.7526913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31838"
                           xFract="0.96551098"
                           y3="1.06281"
                           yFract="0.24024898"
                           z3="14.72362"
                           zFract="0.8743464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22126"
                           xFract="0.38888518"
                           y3="3.82393"
                           yFract="0.86439872"
                           z3="8.43216"
                           zFract="0.50073479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91504"
                           xFract="0.4580319"
                           y3="0.73554"
                           yFract="0.16626912"
                           z3="10.60481"
                           zFract="0.62975528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93822"
                           xFract="0.39352303"
                           y3="1.85669"
                           yFract="0.41970469"
                           z3="4.14072"
                           zFract="0.24589222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43698"
                           xFract="0.75911774"
                           y3="2.4954"
                           yFract="0.56408531"
                           z3="6.33767"
                           zFract="0.37635574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03507"
                           xFract="0.99269926"
                           y3="0.06202"
                           yFract="0.01402072"
                           z3="0.06049"
                           zFract="0.00359213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.28758"
                           xFract="0.65284421"
                           y3="3.54595"
                           yFract="0.80156172"
                           z3="2.11112"
                           zFract="0.1253666"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70865"
                           xFract="0.33878655"
                           y3="1.77003"
                           yFract="0.40011516"
                           z3="12.78258"
                           zFract="0.75907982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09402"
                           xFract="0.97882093"
                           y3="3.30122"
                           yFract="0.74624094"
                           z3="14.77939"
                           zFract="0.87765824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15182"
                           xFract="0.40415137"
                           y3="1.58076"
                           yFract="0.3573308"
                           z3="8.46682"
                           zFract="0.50279304"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73134"
                           xFract="0.48457765"
                           y3="3.02063"
                           yFract="0.68281309"
                           z3="10.5900"
                           zFract="0.62887581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9s15;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.678">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3134"
                           xFract="0.92755608"
                           y3="4.19972"
                           yFract="0.94934655"
                           z3="4.1162"
                           zFract="0.24443613"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21763"
                           xFract="0.25222596"
                           y3="0.1226"
                           yFract="0.02771398"
                           z3="6.3691"
                           zFract="0.37822218"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.10473"
                           xFract="0.4675424"
                           y3="2.22318"
                           yFract="0.50254973"
                           z3="16.80109"
                           zFract="0.99771473"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04394"
                           xFract="0.13588261"
                           y3="1.27834"
                           yFract="0.28896854"
                           z3="2.1021"
                           zFract="0.12483096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96496"
                           xFract="0.83515077"
                           y3="3.98567"
                           yFract="0.9009605"
                           z3="12.53821"
                           zFract="0.74456817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90308"
                           xFract="0.49121773"
                           y3="1.04987"
                           yFract="0.23732337"
                           z3="14.73207"
                           zFract="0.8748482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24287"
                           xFract="0.86738476"
                           y3="3.78951"
                           yFract="0.85661863"
                           z3="8.34714"
                           zFract="0.49568597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.37998"
                           xFract="0.02215482"
                           y3="0.85416"
                           yFract="0.19308265"
                           z3="10.57612"
                           zFract="0.62805156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70907"
                           xFract="0.9473904"
                           y3="1.95784"
                           yFract="0.44257024"
                           z3="4.17414"
                           zFract="0.24787683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14378"
                           xFract="0.26295249"
                           y3="2.57553"
                           yFract="0.58219812"
                           z3="6.43582"
                           zFract="0.38218428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.58118"
                           xFract="0.53072917"
                           y3="0.22495"
                           yFract="0.05085048"
                           z3="16.81821"
                           zFract="0.99873139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.2378"
                           xFract="0.15595343"
                           y3="3.52374"
                           yFract="0.79654059"
                           z3="1.99497"
                           zFract="0.11846916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1690"
                           xFract="0.81072987"
                           y3="1.68415"
                           yFract="0.38070254"
                           z3="12.68541"
                           zFract="0.75330949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6184"
                           xFract="0.49155951"
                           y3="3.27802"
                           yFract="0.74099604"
                           z3="14.71173"
                           zFract="0.87364033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6826"
                           xFract="0.90326684"
                           y3="1.6133"
                           yFract="0.36468702"
                           z3="8.45815"
                           zFract="0.50227818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.26994"
                           xFract="0.97951058"
                           y3="3.00262"
                           yFract="0.6787425"
                           z3="10.51531"
                           zFract="0.62444042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17398"
                           xFract="0.44911978"
                           y3="4.27497"
                           yFract="0.96635625"
                           z3="4.08333"
                           zFract="0.24248418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72392"
                           xFract="0.75518566"
                           y3="0.23157"
                           yFract="0.05234718"
                           z3="6.16136"
                           zFract="0.36588576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64524"
                           xFract="0.97114189"
                           y3="2.27854"
                           yFract="0.51506441"
                           z3="0.02065"
                           zFract="0.00122628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40059"
                           xFract="0.63856186"
                           y3="1.4918"
                           yFract="0.33722168"
                           z3="2.06244"
                           zFract="0.12247579"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77165"
                           xFract="0.28685953"
                           y3="3.87455"
                           yFract="0.87584124"
                           z3="12.67318"
                           zFract="0.75258322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31453"
                           xFract="0.96462618"
                           y3="1.06165"
                           yFract="0.23998677"
                           z3="14.72501"
                           zFract="0.87442895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.21258"
                           xFract="0.39082516"
                           y3="3.82606"
                           yFract="0.86488021"
                           z3="8.4377"
                           zFract="0.50106378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91634"
                           xFract="0.45803096"
                           y3="0.73328"
                           yFract="0.16575825"
                           z3="10.60576"
                           zFract="0.6298117"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93053"
                           xFract="0.39260533"
                           y3="1.86189"
                           yFract="0.42088014"
                           z3="4.13758"
                           zFract="0.24570576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43417"
                           xFract="0.75975893"
                           y3="2.50594"
                           yFract="0.56646788"
                           z3="6.32857"
                           zFract="0.37581535"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03508"
                           xFract="0.99337145"
                           y3="0.06795"
                           yFract="0.0153612"
                           z3="0.07524"
                           zFract="0.00446805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.2804"
                           xFract="0.65108598"
                           y3="3.54283"
                           yFract="0.80085644"
                           z3="2.10701"
                           zFract="0.12512253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70496"
                           xFract="0.33716902"
                           y3="1.76211"
                           yFract="0.39832484"
                           z3="12.79025"
                           zFract="0.7595353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10352"
                           xFract="0.98181773"
                           y3="3.31128"
                           yFract="0.748515"
                           z3="14.78614"
                           zFract="0.87805909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15998"
                           xFract="0.40656373"
                           y3="1.58797"
                           yFract="0.35896062"
                           z3="8.46479"
                           zFract="0.50267249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72744"
                           xFract="0.48206906"
                           y3="3.00519"
                           yFract="0.67932288"
                           z3="10.59841"
                           zFract="0.62937523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
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                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a13 a22" order="S"/>
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                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9s15;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.679">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3174"
                           xFract="0.92837983"
                           y3="4.20008"
                           yFract="0.94942793"
                           z3="4.11838"
                           zFract="0.24456559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22094"
                           xFract="0.25270441"
                           y3="0.1211"
                           yFract="0.02737491"
                           z3="6.35595"
                           zFract="0.37744128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.09529"
                           xFract="0.466446"
                           y3="2.22983"
                           yFract="0.50405296"
                           z3="16.80391"
                           zFract="0.9978822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04339"
                           xFract="0.13459216"
                           y3="1.26597"
                           yFract="0.28617231"
                           z3="2.10615"
                           zFract="0.12507146"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96792"
                           xFract="0.83532221"
                           y3="3.98206"
                           yFract="0.90014446"
                           z3="12.53622"
                           zFract="0.74445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89157"
                           xFract="0.48909785"
                           y3="1.05105"
                           yFract="0.2375901"
                           z3="14.73105"
                           zFract="0.87478763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24541"
                           xFract="0.86724906"
                           y3="3.78391"
                           yFract="0.85535275"
                           z3="8.35253"
                           zFract="0.49600605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38071"
                           xFract="0.0219927"
                           y3="0.85399"
                           yFract="0.19304422"
                           z3="10.57349"
                           zFract="0.62789538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71463"
                           xFract="0.94843816"
                           y3="1.95748"
                           yFract="0.44248886"
                           z3="4.1836"
                           zFract="0.2484386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14074"
                           xFract="0.26445973"
                           y3="2.5836"
                           yFract="0.58402234"
                           z3="6.44699"
                           zFract="0.3828476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.56539"
                           xFract="0.52779741"
                           y3="0.22636"
                           yFract="0.05116921"
                           z3="16.8145"
                           zFract="0.99851107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.24652"
                           xFract="0.15412994"
                           y3="3.52271"
                           yFract="0.79630776"
                           z3="2.0025"
                           zFract="0.11891632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16795"
                           xFract="0.81029826"
                           y3="1.68215"
                           yFract="0.38025044"
                           z3="12.67013"
                           zFract="0.7524021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61925"
                           xFract="0.49249335"
                           y3="3.28481"
                           yFract="0.74253092"
                           z3="14.70488"
                           zFract="0.87323355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68462"
                           xFract="0.90346788"
                           y3="1.61158"
                           yFract="0.36429822"
                           z3="8.46305"
                           zFract="0.50256916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.26108"
                           xFract="0.97648422"
                           y3="2.99119"
                           yFract="0.67615874"
                           z3="10.50225"
                           zFract="0.62366487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.15932"
                           xFract="0.45245875"
                           y3="4.27912"
                           yFract="0.96729436"
                           z3="4.07487"
                           zFract="0.24198179"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73594"
                           xFract="0.75681539"
                           y3="0.22517"
                           yFract="0.05090047"
                           z3="6.14523"
                           zFract="0.3649279"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64439"
                           xFract="0.97276128"
                           y3="2.29434"
                           yFract="0.518636"
                           z3="0.03282"
                           zFract="0.00194898"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40486"
                           xFract="0.63815337"
                           y3="1.48079"
                           yFract="0.33473287"
                           z3="2.06131"
                           zFract="0.12240869"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77159"
                           xFract="0.28685319"
                           y3="3.87439"
                           yFract="0.87580507"
                           z3="12.67149"
                           zFract="0.75248286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31174"
                           xFract="0.96396245"
                           y3="1.06061"
                           yFract="0.23975167"
                           z3="14.72681"
                           zFract="0.87453584"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20413"
                           xFract="0.39275516"
                           y3="3.8285"
                           yFract="0.86543177"
                           z3="8.44402"
                           zFract="0.50143908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91964"
                           xFract="0.45847693"
                           y3="0.73151"
                           yFract="0.16535814"
                           z3="10.60674"
                           zFract="0.62986989"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92487"
                           xFract="0.39223197"
                           y3="1.86839"
                           yFract="0.42234947"
                           z3="4.13584"
                           zFract="0.24560243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43103"
                           xFract="0.7602044"
                           y3="2.51532"
                           yFract="0.56858822"
                           z3="6.31882"
                           zFract="0.37523636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03525"
                           xFract="0.99400603"
                           y3="0.07327"
                           yFract="0.01656378"
                           z3="0.08912"
                           zFract="0.0052923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.27221"
                           xFract="0.64919219"
                           y3="3.54026"
                           yFract="0.80027549"
                           z3="2.10234"
                           zFract="0.12484521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70063"
                           xFract="0.33542733"
                           y3="1.7542"
                           yFract="0.39653679"
                           z3="12.79691"
                           zFract="0.75993079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11299"
                           xFract="0.98481431"
                           y3="3.32139"
                           yFract="0.75080037"
                           z3="14.79229"
                           zFract="0.8784243"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16736"
                           xFract="0.4088279"
                           y3="1.59522"
                           yFract="0.36059949"
                           z3="8.46242"
                           zFract="0.50253175"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72385"
                           xFract="0.47969915"
                           y3="2.99044"
                           yFract="0.67598865"
                           z3="10.60657"
                           zFract="0.6298598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.680">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32246"
                           xFract="0.92926076"
                           y3="4.19911"
                           yFract="0.94920866"
                           z3="4.12091"
                           zFract="0.24471583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22335"
                           xFract="0.25323497"
                           y3="0.12162"
                           yFract="0.02749245"
                           z3="6.34236"
                           zFract="0.37663426"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.08591"
                           xFract="0.46541446"
                           y3="2.23695"
                           yFract="0.50566243"
                           z3="16.80704"
                           zFract="0.99806807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04365"
                           xFract="0.13322791"
                           y3="1.25435"
                           yFract="0.28354561"
                           z3="2.10974"
                           zFract="0.12528465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96993"
                           xFract="0.83525682"
                           y3="3.9780"
                           yFract="0.8992267"
                           z3="12.53524"
                           zFract="0.7443918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87947"
                           xFract="0.4868749"
                           y3="1.05234"
                           yFract="0.2378817"
                           z3="14.72997"
                           zFract="0.87472349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.24856"
                           xFract="0.86732546"
                           y3="3.77913"
                           yFract="0.85427223"
                           z3="8.35841"
                           zFract="0.49635522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38315"
                           xFract="0.02148338"
                           y3="0.85371"
                           yFract="0.19298093"
                           z3="10.5703"
                           zFract="0.62770594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71886"
                           xFract="0.94932389"
                           y3="1.95799"
                           yFract="0.44260415"
                           z3="4.19319"
                           zFract="0.2490081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13699"
                           xFract="0.2658607"
                           y3="2.5895"
                           yFract="0.58535603"
                           z3="6.45705"
                           zFract="0.383445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.54933"
                           xFract="0.52457544"
                           y3="0.22567"
                           yFract="0.05101323"
                           z3="16.81126"
                           zFract="0.99831867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.25519"
                           xFract="0.15238067"
                           y3="3.52225"
                           yFract="0.79620378"
                           z3="2.0108"
                           zFract="0.1194092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16704"
                           xFract="0.80989407"
                           y3="1.68015"
                           yFract="0.37979834"
                           z3="12.65441"
                           zFract="0.75146858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61961"
                           xFract="0.49334257"
                           y3="3.2917"
                           yFract="0.7440884"
                           z3="14.69803"
                           zFract="0.87282677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.6864"
                           xFract="0.90361289"
                           y3="1.60978"
                           yFract="0.36389133"
                           z3="8.46748"
                           zFract="0.50283223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.25233"
                           xFract="0.97344776"
                           y3="2.97948"
                           yFract="0.6735117"
                           z3="10.48931"
                           zFract="0.62289644"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14515"
                           xFract="0.45563624"
                           y3="4.28269"
                           yFract="0.96810136"
                           z3="4.06684"
                           zFract="0.24150494"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74776"
                           xFract="0.75851899"
                           y3="0.21977"
                           yFract="0.0496798"
                           z3="6.1303"
                           zFract="0.3640413"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64458"
                           xFract="0.97457749"
                           y3="2.31008"
                           yFract="0.52219402"
                           z3="0.04451"
                           zFract="0.00264318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40987"
                           xFract="0.63778237"
                           y3="1.46883"
                           yFract="0.33202932"
                           z3="2.06066"
                           zFract="0.12237009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.77028"
                           xFract="0.2870893"
                           y3="3.87421"
                           yFract="0.87576439"
                           z3="12.66989"
                           zFract="0.75238785"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30992"
                           xFract="0.96351122"
                           y3="1.05977"
                           yFract="0.23956179"
                           z3="14.72903"
                           zFract="0.87466767"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19599"
                           xFract="0.39466289"
                           y3="3.83128"
                           yFract="0.86606019"
                           z3="8.45109"
                           zFract="0.50185893"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92486"
                           xFract="0.45934284"
                           y3="0.73013"
                           yFract="0.1650462"
                           z3="10.60772"
                           zFract="0.62992809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92134"
                           xFract="0.3924146"
                           y3="1.87612"
                           yFract="0.42409683"
                           z3="4.13549"
                           zFract="0.24558164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42762"
                           xFract="0.76045348"
                           y3="2.52343"
                           yFract="0.57042149"
                           z3="6.3085"
                           zFract="0.37462352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03544"
                           xFract="0.99457783"
                           y3="0.0780"
                           yFract="0.017633"
                           z3="0.10197"
                           zFract="0.00605538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.26308"
                           xFract="0.64716525"
                           y3="3.53814"
                           yFract="0.79979626"
                           z3="2.09717"
                           zFract="0.12453819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69564"
                           xFract="0.33355983"
                           y3="1.74632"
                           yFract="0.39475551"
                           z3="12.8025"
                           zFract="0.76026275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12237"
                           xFract="0.987791"
                           y3="3.33148"
                           yFract="0.75308121"
                           z3="14.79785"
                           zFract="0.87875447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17393"
                           xFract="0.41092334"
                           y3="1.60238"
                           yFract="0.362218"
                           z3="8.45971"
                           zFract="0.50237082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72056"
                           xFract="0.47747273"
                           y3="2.97644"
                           yFract="0.67282395"
                           z3="10.61446"
                           zFract="0.63032834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s14s22;s2s7s10s15s23s24s26;s5s8s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.681">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32865"
                           xFract="0.93021033"
                           y3="4.19679"
                           yFract="0.94868423"
                           z3="4.12361"
                           zFract="0.24487616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22491"
                           xFract="0.25382632"
                           y3="0.12415"
                           yFract="0.02806436"
                           z3="6.32841"
                           zFract="0.37580585"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07664"
                           xFract="0.46445645"
                           y3="2.24453"
                           yFract="0.50737589"
                           z3="16.81041"
                           zFract="0.99826819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0447"
                           xFract="0.13180621"
                           y3="1.24359"
                           yFract="0.28111331"
                           z3="2.11297"
                           zFract="0.12547646"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97099"
                           xFract="0.83495232"
                           y3="3.97347"
                           yFract="0.8982027"
                           z3="12.53523"
                           zFract="0.74439121"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86692"
                           xFract="0.48458646"
                           y3="1.05383"
                           yFract="0.23821852"
                           z3="14.72884"
                           zFract="0.87465639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.25234"
                           xFract="0.86762691"
                           y3="3.77525"
                           yFract="0.85339516"
                           z3="8.36464"
                           zFract="0.49672519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.38724"
                           xFract="0.02062619"
                           y3="0.85321"
                           yFract="0.1928679"
                           z3="10.56657"
                           zFract="0.62748444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72176"
                           xFract="0.95004984"
                           y3="1.95939"
                           yFract="0.44292062"
                           z3="4.20285"
                           zFract="0.24958175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13258"
                           xFract="0.26714334"
                           y3="2.59321"
                           yFract="0.58619468"
                           z3="6.46601"
                           zFract="0.38397708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.53316"
                           xFract="0.52111153"
                           y3="0.22303"
                           yFract="0.05041645"
                           z3="16.80846"
                           zFract="0.99815239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.26377"
                           xFract="0.15071005"
                           y3="3.52233"
                           yFract="0.79622186"
                           z3="2.01995"
                           zFract="0.11995257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16625"
                           xFract="0.80950997"
                           y3="1.67812"
                           yFract="0.37933946"
                           z3="12.63839"
                           zFract="0.75051725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61954"
                           xFract="0.49411665"
                           y3="3.29867"
                           yFract="0.74566397"
                           z3="14.69123"
                           zFract="0.87242296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68797"
                           xFract="0.90370663"
                           y3="1.60789"
                           yFract="0.36346409"
                           z3="8.47131"
                           zFract="0.50305967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24372"
                           xFract="0.97042175"
                           y3="2.96762"
                           yFract="0.67083075"
                           z3="10.47658"
                           zFract="0.62214048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.13158"
                           xFract="0.45863297"
                           y3="4.2857"
                           yFract="0.96878178"
                           z3="4.05926"
                           zFract="0.24105481"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75927"
                           xFract="0.76028737"
                           y3="0.21548"
                           yFract="0.04871005"
                           z3="6.11673"
                           zFract="0.36323546"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64571"
                           xFract="0.97654494"
                           y3="2.32553"
                           yFract="0.52568649"
                           z3="0.05562"
                           zFract="0.00330293"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.41554"
                           xFract="0.6374479"
                           y3="1.45605"
                           yFract="0.3291404"
                           z3="2.06051"
                           zFract="0.12236118"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76774"
                           xFract="0.28755715"
                           y3="3.87395"
                           yFract="0.87570561"
                           z3="12.66836"
                           zFract="0.75229699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30897"
                           xFract="0.96325856"
                           y3="1.05918"
                           yFract="0.23942842"
                           z3="14.73169"
                           zFract="0.87482563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18822"
                           xFract="0.39654001"
                           y3="3.83443"
                           yFract="0.86677225"
                           z3="8.45889"
                           zFract="0.50232212"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93187"
                           xFract="0.46059422"
                           y3="0.72906"
                           yFract="0.16480432"
                           z3="10.60864"
                           zFract="0.62998272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92001"
                           xFract="0.39316242"
                           y3="1.88504"
                           yFract="0.4261132"
                           z3="4.13652"
                           zFract="0.24564281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42401"
                           xFract="0.76051307"
                           y3="2.53021"
                           yFract="0.5719541"
                           z3="6.29769"
                           zFract="0.37398158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03554"
                           xFract="0.99506307"
                           y3="0.08212"
                           yFract="0.01856432"
                           z3="0.11368"
                           zFract="0.00675077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.25308"
                           xFract="0.64500868"
                           y3="3.53638"
                           yFract="0.79939841"
                           z3="2.09157"
                           zFract="0.12420564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6900"
                           xFract="0.33157412"
                           y3="1.73852"
                           yFract="0.39299232"
                           z3="12.80699"
                           zFract="0.76052938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13158"
                           xFract="0.99071973"
                           y3="3.34144"
                           yFract="0.75533267"
                           z3="14.80282"
                           zFract="0.87904961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17969"
                           xFract="0.41284099"
                           y3="1.60937"
                           yFract="0.36379809"
                           z3="8.45669"
                           zFract="0.50219148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71755"
                           xFract="0.4753972"
                           y3="2.96329"
                           yFract="0.66985139"
                           z3="10.62208"
                           zFract="0.63078084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10s15s18;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.682">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33602"
                           xFract="0.93123831"
                           y3="4.19312"
                           yFract="0.94785463"
                           z3="4.12633"
                           zFract="0.24503769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22572"
                           xFract="0.25449576"
                           y3="0.12867"
                           yFract="0.0290861"
                           z3="6.31417"
                           zFract="0.37496022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06752"
                           xFract="0.46357754"
                           y3="2.25255"
                           yFract="0.50918881"
                           z3="16.81396"
                           zFract="0.998479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.04653"
                           xFract="0.13034144"
                           y3="1.2338"
                           yFract="0.27890028"
                           z3="2.11596"
                           zFract="0.12565402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97112"
                           xFract="0.83441378"
                           y3="3.96848"
                           yFract="0.89707471"
                           z3="12.53618"
                           zFract="0.74444762"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85408"
                           xFract="0.48227176"
                           y3="1.05559"
                           yFract="0.23861636"
                           z3="14.72768"
                           zFract="0.8745875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.2568"
                           xFract="0.86816886"
                           y3="3.77232"
                           yFract="0.85273283"
                           z3="8.3711"
                           zFract="0.49710881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39288"
                           xFract="0.01942488"
                           y3="0.85235"
                           yFract="0.1926735"
                           z3="10.56235"
                           zFract="0.62723384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72332"
                           xFract="0.95061406"
                           y3="1.96168"
                           yFract="0.44343827"
                           z3="4.21255"
                           zFract="0.25015777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12755"
                           xFract="0.26830097"
                           y3="2.59474"
                           yFract="0.58654054"
                           z3="6.47388"
                           zFract="0.38444443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.51697"
                           xFract="0.51744027"
                           y3="0.21859"
                           yFract="0.04941279"
                           z3="16.80609"
                           zFract="0.99801165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.27227"
                           xFract="0.14911048"
                           y3="3.5229"
                           yFract="0.7963507"
                           z3="2.0300"
                           zFract="0.12054938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16561"
                           xFract="0.80915298"
                           y3="1.67607"
                           yFract="0.37887606"
                           z3="12.62221"
                           zFract="0.74955642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61906"
                           xFract="0.49481386"
                           y3="3.30567"
                           yFract="0.74724631"
                           z3="14.6845"
                           zFract="0.8720233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68937"
                           xFract="0.90375578"
                           y3="1.6059"
                           yFract="0.36301425"
                           z3="8.47445"
                           zFract="0.50324614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23532"
                           xFract="0.96743458"
                           y3="2.95574"
                           yFract="0.66814527"
                           z3="10.46418"
                           zFract="0.62140412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.11869"
                           xFract="0.46143668"
                           y3="4.28818"
                           yFract="0.96934238"
                           z3="4.05216"
                           zFract="0.24063318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77037"
                           xFract="0.76210772"
                           y3="0.21236"
                           yFract="0.04800478"
                           z3="6.10467"
                           zFract="0.36251929"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64767"
                           xFract="0.97861837"
                           y3="2.34048"
                           yFract="0.52906594"
                           z3="0.06605"
                           zFract="0.00392231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4218"
                           xFract="0.63715094"
                           y3="1.44258"
                           yFract="0.32609551"
                           z3="2.06086"
                           zFract="0.12238196"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.76403"
                           xFract="0.28824501"
                           y3="3.87361"
                           yFract="0.87562876"
                           z3="12.66686"
                           zFract="0.75220791"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30876"
                           xFract="0.96318806"
                           y3="1.05892"
                           yFract="0.23936965"
                           z3="14.73478"
                           zFract="0.87500913"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.18087"
                           xFract="0.39837786"
                           y3="3.83796"
                           yFract="0.86757021"
                           z3="8.46736"
                           zFract="0.5028251"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94052"
                           xFract="0.46219038"
                           y3="0.7282"
                           yFract="0.16460992"
                           z3="10.60946"
                           zFract="0.63003142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92092"
                           xFract="0.3944742"
                           y3="1.89507"
                           yFract="0.42838048"
                           z3="4.13887"
                           zFract="0.24578236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42025"
                           xFract="0.76038733"
                           y3="2.53561"
                           yFract="0.57317477"
                           z3="6.28648"
                           zFract="0.37331588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03545"
                           xFract="0.99544443"
                           y3="0.08565"
                           yFract="0.01936228"
                           z3="0.1241"
                           zFract="0.00736955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.24229"
                           xFract="0.64272571"
                           y3="3.53487"
                           yFract="0.79905708"
                           z3="2.08563"
                           zFract="0.1238529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68371"
                           xFract="0.32947246"
                           y3="1.73082"
                           yFract="0.39125174"
                           z3="12.81031"
                           zFract="0.76072654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14056"
                           xFract="0.99358082"
                           y3="3.3512"
                           yFract="0.75753892"
                           z3="14.80719"
                           zFract="0.87930912"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18463"
                           xFract="0.41456533"
                           y3="1.61607"
                           yFract="0.36531263"
                           z3="8.45336"
                           zFract="0.50199373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7148"
                           xFract="0.47347429"
                           y3="2.95104"
                           yFract="0.66708228"
                           z3="10.62944"
                           zFract="0.63121791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s4s10s17s20;s2s7s9s10;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.683">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34464"
                           xFract="0.93236181"
                           y3="4.18813"
                           yFract="0.94672664"
                           z3="4.12891"
                           zFract="0.2451909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22588"
                           xFract="0.25525497"
                           y3="0.13511"
                           yFract="0.03054186"
                           z3="6.29972"
                           zFract="0.37410212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05862"
                           xFract="0.4627869"
                           y3="2.26097"
                           yFract="0.51109214"
                           z3="16.81764"
                           zFract="0.99869754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0491"
                           xFract="0.12885614"
                           y3="1.22511"
                           yFract="0.27693591"
                           z3="2.11886"
                           zFract="0.12582623"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97034"
                           xFract="0.83364509"
                           y3="3.96303"
                           yFract="0.89584274"
                           z3="12.53804"
                           zFract="0.74455808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84109"
                           xFract="0.47996952"
                           y3="1.05772"
                           yFract="0.23909784"
                           z3="14.72652"
                           zFract="0.87451862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26195"
                           xFract="0.86896117"
                           y3="3.77041"
                           yFract="0.85230108"
                           z3="8.37766"
                           zFract="0.49749837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.39995"
                           xFract="0.01789163"
                           y3="0.85103"
                           yFract="0.19237511"
                           z3="10.5577"
                           zFract="0.62695771"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72362"
                           xFract="0.95103334"
                           y3="1.96487"
                           yFract="0.44415937"
                           z3="4.22223"
                           zFract="0.25073261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12197"
                           xFract="0.26933004"
                           y3="2.59418"
                           yFract="0.58641395"
                           z3="6.48067"
                           zFract="0.38484765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.50088"
                           xFract="0.51360548"
                           y3="0.21253"
                           yFract="0.04804292"
                           z3="16.80413"
                           zFract="0.99789526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28068"
                           xFract="0.14757825"
                           y3="3.52391"
                           yFract="0.79657901"
                           z3="2.04102"
                           zFract="0.12120379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16512"
                           xFract="0.8088197"
                           y3="1.67397"
                           yFract="0.37840135"
                           z3="12.60602"
                           zFract="0.748595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61824"
                           xFract="0.49544451"
                           y3="3.31267"
                           yFract="0.74882866"
                           z3="14.6779"
                           zFract="0.87163137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69062"
                           xFract="0.90376426"
                           y3="1.60381"
                           yFract="0.36254181"
                           z3="8.47678"
                           zFract="0.5033845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22719"
                           xFract="0.96451384"
                           y3="2.94398"
                           yFract="0.66548692"
                           z3="10.4522"
                           zFract="0.6206927"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10655"
                           xFract="0.46403706"
                           y3="4.29016"
                           yFract="0.96978996"
                           z3="4.04558"
                           zFract="0.24024243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78096"
                           xFract="0.76396951"
                           y3="0.21049"
                           yFract="0.04758207"
                           z3="6.09426"
                           zFract="0.3619011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.65035"
                           xFract="0.98075363"
                           y3="2.35473"
                           yFract="0.53228715"
                           z3="0.07574"
                           zFract="0.00449774"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42856"
                           xFract="0.63689083"
                           y3="1.42857"
                           yFract="0.32292856"
                           z3="2.0617"
                           zFract="0.12243185"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.75919"
                           xFract="0.28913826"
                           y3="3.87313"
                           yFract="0.87552025"
                           z3="12.66536"
                           zFract="0.75211884"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30919"
                           xFract="0.96328467"
                           y3="1.05903"
                           yFract="0.23939451"
                           z3="14.73831"
                           zFract="0.87521875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17399"
                           xFract="0.40016552"
                           y3="3.84186"
                           yFract="0.8684518"
                           z3="8.47643"
                           zFract="0.50336372"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95065"
                           xFract="0.46409097"
                           y3="0.72747"
                           yFract="0.16444491"
                           z3="10.61015"
                           zFract="0.63007239"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92403"
                           xFract="0.39633309"
                           y3="1.90613"
                           yFract="0.43088059"
                           z3="4.14247"
                           zFract="0.24599614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41643"
                           xFract="0.76009274"
                           y3="2.53962"
                           yFract="0.57408123"
                           z3="6.27495"
                           zFract="0.37263118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03506"
                           xFract="0.99570038"
                           y3="0.08859"
                           yFract="0.02002687"
                           z3="0.13313"
                           zFract="0.00790578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.23081"
                           xFract="0.64032461"
                           y3="3.53351"
                           yFract="0.79874965"
                           z3="2.0794"
                           zFract="0.12348294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67676"
                           xFract="0.32725404"
                           y3="1.72323"
                           yFract="0.38953602"
                           z3="12.81245"
                           zFract="0.76085362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14925"
                           xFract="0.99635123"
                           y3="3.36066"
                           yFract="0.75967735"
                           z3="14.81099"
                           zFract="0.87953478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18874"
                           xFract="0.41608877"
                           y3="1.62243"
                           yFract="0.36675031"
                           z3="8.44976"
                           zFract="0.50177995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7123"
                           xFract="0.47170769"
                           y3="2.93974"
                           yFract="0.66452792"
                           z3="10.63652"
                           zFract="0.63163835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.684">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35453"
                           xFract="0.93359152"
                           y3="4.18188"
                           yFract="0.94531383"
                           z3="4.1312"
                           zFract="0.24532689"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22553"
                           xFract="0.25612004"
                           y3="0.14337"
                           yFract="0.03240904"
                           z3="6.28513"
                           zFract="0.37323571"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05002"
                           xFract="0.46209456"
                           y3="2.26974"
                           yFract="0.5130746"
                           z3="16.82138"
                           zFract="0.99891963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05239"
                           xFract="0.12736664"
                           y3="1.21763"
                           yFract="0.27524506"
                           z3="2.12179"
                           zFract="0.12600023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96871"
                           xFract="0.83265802"
                           y3="3.95712"
                           yFract="0.89450678"
                           z3="12.54076"
                           zFract="0.7447196"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8281"
                           xFract="0.47771814"
                           y3="1.0603"
                           yFract="0.23968105"
                           z3="14.72538"
                           zFract="0.87445092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.26781"
                           xFract="0.87001115"
                           y3="3.76955"
                           yFract="0.85210668"
                           z3="8.38417"
                           zFract="0.49788495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.40831"
                           xFract="0.01604142"
                           y3="0.84914"
                           yFract="0.19194787"
                           z3="10.55268"
                           zFract="0.6266596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72273"
                           xFract="0.95131687"
                           y3="1.96892"
                           yFract="0.44507487"
                           z3="4.23184"
                           zFract="0.25130329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.11594"
                           xFract="0.27022342"
                           y3="2.59164"
                           yFract="0.58583978"
                           z3="6.48642"
                           zFract="0.3851891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.48498"
                           xFract="0.50964287"
                           y3="0.20501"
                           yFract="0.04634303"
                           z3="16.80254"
                           zFract="0.99780084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.28902"
                           xFract="0.14610381"
                           y3="3.52531"
                           yFract="0.79689548"
                           z3="2.05305"
                           zFract="0.12191818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16478"
                           xFract="0.8085124"
                           y3="1.67184"
                           yFract="0.37791986"
                           z3="12.58996"
                           zFract="0.74764129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61711"
                           xFract="0.49601108"
                           y3="3.31964"
                           yFract="0.75040423"
                           z3="14.67145"
                           zFract="0.87124834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69178"
                           xFract="0.90374382"
                           y3="1.60162"
                           yFract="0.36204676"
                           z3="8.4782"
                           zFract="0.50346883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21936"
                           xFract="0.96167669"
                           y3="2.93244"
                           yFract="0.66287831"
                           z3="10.44075"
                           zFract="0.62001276"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09521"
                           xFract="0.46642544"
                           y3="4.29165"
                           yFract="0.97012678"
                           z3="4.03957"
                           zFract="0.23988554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79092"
                           xFract="0.76585264"
                           y3="0.2099"
                           yFract="0.0474487"
                           z3="6.0856"
                           zFract="0.36138684"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.65365"
                           xFract="0.98290967"
                           y3="2.36809"
                           yFract="0.53530717"
                           z3="0.08462"
                           zFract="0.00502507"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.43574"
                           xFract="0.63666659"
                           y3="1.41415"
                           yFract="0.31966892"
                           z3="2.0630"
                           zFract="0.12250905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7533"
                           xFract="0.29022124"
                           y3="3.87251"
                           yFract="0.8753801"
                           z3="12.66382"
                           zFract="0.75202739"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31014"
                           xFract="0.96353394"
                           y3="1.05959"
                           yFract="0.2395211"
                           z3="14.74227"
                           zFract="0.87545391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16762"
                           xFract="0.40189403"
                           y3="3.84612"
                           yFract="0.86941478"
                           z3="8.48603"
                           zFract="0.5039338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96204"
                           xFract="0.466245"
                           y3="0.7268"
                           yFract="0.16429346"
                           z3="10.61065"
                           zFract="0.63010208"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92931"
                           xFract="0.39872303"
                           y3="1.91813"
                           yFract="0.43359319"
                           z3="4.14725"
                           zFract="0.24628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41261"
                           xFract="0.75963879"
                           y3="2.54222"
                           yFract="0.57466896"
                           z3="6.26321"
                           zFract="0.37193402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03427"
                           xFract="0.99581472"
                           y3="0.09097"
                           yFract="0.02056486"
                           z3="0.14066"
                           zFract="0.00835294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.21872"
                           xFract="0.63781314"
                           y3="3.53223"
                           yFract="0.7984603"
                           z3="2.07296"
                           zFract="0.12310051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66918"
                           xFract="0.32492584"
                           y3="1.71576"
                           yFract="0.38784742"
                           z3="12.81335"
                           zFract="0.76090707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15759"
                           xFract="0.99901131"
                           y3="3.36975"
                           yFract="0.76173215"
                           z3="14.81422"
                           zFract="0.87972659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19202"
                           xFract="0.41739998"
                           y3="1.62835"
                           yFract="0.36808852"
                           z3="8.44592"
                           zFract="0.50155191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71003"
                           xFract="0.47009689"
                           y3="2.92942"
                           yFract="0.66219508"
                           z3="10.64333"
                           zFract="0.63204275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s5s6s14s22;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.685">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36568"
                           xFract="0.93493565"
                           y3="4.17446"
                           yFract="0.94363654"
                           z3="4.13308"
                           zFract="0.24543853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22477"
                           xFract="0.25709812"
                           y3="0.15334"
                           yFract="0.03466275"
                           z3="6.27047"
                           zFract="0.37236514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04177"
                           xFract="0.46150237"
                           y3="2.27879"
                           yFract="0.51512035"
                           z3="16.8251"
                           zFract="0.99914054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.05634"
                           xFract="0.12589375"
                           y3="1.21144"
                           yFract="0.27384581"
                           z3="2.12492"
                           zFract="0.1261861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96628"
                           xFract="0.83146347"
                           y3="3.95076"
                           yFract="0.8930691"
                           z3="12.54432"
                           zFract="0.74493101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81525"
                           xFract="0.47555294"
                           y3="1.0634"
                           yFract="0.2403818"
                           z3="14.7243"
                           zFract="0.87438678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.27438"
                           xFract="0.87132445"
                           y3="3.76979"
                           yFract="0.85216093"
                           z3="8.39049"
                           zFract="0.49826026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.41782"
                           xFract="0.01388922"
                           y3="0.84657"
                           yFract="0.19136692"
                           z3="10.54735"
                           zFract="0.62634308"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72076"
                           xFract="0.95148051"
                           y3="1.97378"
                           yFract="0.44617348"
                           z3="4.24133"
                           zFract="0.25186684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10956"
                           xFract="0.27097961"
                           y3="2.58728"
                           yFract="0.58485421"
                           z3="6.49117"
                           zFract="0.38547118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.46933"
                           xFract="0.50558114"
                           y3="0.19618"
                           yFract="0.044347"
                           z3="16.80131"
                           zFract="0.9977278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.29731"
                           xFract="0.14467419"
                           y3="3.52702"
                           yFract="0.79728202"
                           z3="2.06611"
                           zFract="0.12269373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1646"
                           xFract="0.80823303"
                           y3="1.66968"
                           yFract="0.3774316"
                           z3="12.57417"
                           zFract="0.74670362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61572"
                           xFract="0.4965211"
                           y3="3.32656"
                           yFract="0.7519685"
                           z3="14.66521"
                           zFract="0.87087779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69286"
                           xFract="0.90369755"
                           y3="1.59934"
                           yFract="0.36153137"
                           z3="8.47859"
                           zFract="0.50349199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2119"
                           xFract="0.95895493"
                           y3="2.92128"
                           yFract="0.66035559"
                           z3="10.42995"
                           zFract="0.61937141"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0847"
                           xFract="0.46860047"
                           y3="4.29269"
                           yFract="0.97036187"
                           z3="4.03419"
                           zFract="0.23956605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80016"
                           xFract="0.76774402"
                           y3="0.21063"
                           yFract="0.04761372"
                           z3="6.0788"
                           zFract="0.36098303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.65747"
                           xFract="0.98504883"
                           y3="2.3804"
                           yFract="0.53808985"
                           z3="0.09264"
                           zFract="0.00550133"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44324"
                           xFract="0.63647449"
                           y3="1.39946"
                           yFract="0.31634825"
                           z3="2.06475"
                           zFract="0.12261297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74644"
                           xFract="0.2914749"
                           y3="3.87172"
                           yFract="0.87520153"
                           z3="12.66221"
                           zFract="0.75193178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31152"
                           xFract="0.96392277"
                           y3="1.06064"
                           yFract="0.23975845"
                           z3="14.74664"
                           zFract="0.87571342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1618"
                           xFract="0.40354991"
                           y3="3.85069"
                           yFract="0.87044783"
                           z3="8.49605"
                           zFract="0.50452883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9745"
                           xFract="0.46860738"
                           y3="0.72612"
                           yFract="0.16413975"
                           z3="10.61091"
                           zFract="0.63011752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93666"
                           xFract="0.40161088"
                           y3="1.93095"
                           yFract="0.43649115"
                           z3="4.1531"
                           zFract="0.2466274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40884"
                           xFract="0.75903751"
                           y3="2.54343"
                           yFract="0.57494248"
                           z3="6.25139"
                           zFract="0.3712321"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03301"
                           xFract="0.9957749"
                           y3="0.0928"
                           yFract="0.02097854"
                           z3="0.14663"
                           zFract="0.00870747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.20613"
                           xFract="0.6352004"
                           y3="3.53092"
                           yFract="0.79816417"
                           z3="2.06638"
                           zFract="0.12270976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66097"
                           xFract="0.32249014"
                           y3="1.70843"
                           yFract="0.38619048"
                           z3="12.81299"
                           zFract="0.76088569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.94266"
                           xFract="0.00153733"
                           y3="3.37838"
                           yFract="0.76368183"
                           z3="14.8169"
                           zFract="0.87988574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1945"
                           xFract="0.41849921"
                           y3="1.63378"
                           yFract="0.36931597"
                           z3="8.44187"
                           zFract="0.50131141"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70799"
                           xFract="0.468643"
                           y3="2.92009"
                           yFract="0.66008604"
                           z3="10.64986"
                           zFract="0.63243053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s1s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.686">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37808"
                           xFract="0.93640468"
                           y3="4.16598"
                           yFract="0.94171964"
                           z3="4.13445"
                           zFract="0.24551988"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22372"
                           xFract="0.25819461"
                           y3="0.16486"
                           yFract="0.03726685"
                           z3="6.25581"
                           zFract="0.37149458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03395"
                           xFract="0.46101584"
                           y3="2.28803"
                           yFract="0.51720905"
                           z3="16.82875"
                           zFract="0.99935729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06092"
                           xFract="0.12445462"
                           y3="1.20664"
                           yFract="0.27276077"
                           z3="2.12837"
                           zFract="0.12639097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96312"
                           xFract="0.83007628"
                           y3="3.94396"
                           yFract="0.89153196"
                           z3="12.54866"
                           zFract="0.74518873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80269"
                           xFract="0.47351346"
                           y3="1.06711"
                           yFract="0.24122044"
                           z3="14.72332"
                           zFract="0.87432859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28168"
                           xFract="0.87290612"
                           y3="3.77114"
                           yFract="0.8524661"
                           z3="8.39648"
                           zFract="0.49861597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4283"
                           xFract="0.0114601"
                           y3="0.84323"
                           yFract="0.19061191"
                           z3="10.54178"
                           zFract="0.62601231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71788"
                           xFract="0.95155078"
                           y3="1.97939"
                           yFract="0.44744162"
                           z3="4.25061"
                           zFract="0.25241792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10294"
                           xFract="0.27159516"
                           y3="2.58126"
                           yFract="0.58349339"
                           z3="6.49494"
                           zFract="0.38569506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.45401"
                           xFract="0.5014563"
                           y3="0.18622"
                           yFract="0.04209554"
                           z3="16.80039"
                           zFract="0.99767316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.30559"
                           xFract="0.14327592"
                           y3="3.52899"
                           yFract="0.79772734"
                           z3="2.08017"
                           zFract="0.12352867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1646"
                           xFract="0.80798663"
                           y3="1.6675"
                           yFract="0.37693881"
                           z3="12.55881"
                           zFract="0.74579148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61413"
                           xFract="0.4969818"
                           y3="3.33339"
                           yFract="0.75351242"
                           z3="14.6592"
                           zFract="0.87052089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69388"
                           xFract="0.90363049"
                           y3="1.59698"
                           yFract="0.36099789"
                           z3="8.47786"
                           zFract="0.50344864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20487"
                           xFract="0.95637046"
                           y3="2.91059"
                           yFract="0.65793911"
                           z3="10.41988"
                           zFract="0.61877341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07503"
                           xFract="0.47056133"
                           y3="4.29329"
                           yFract="0.97049751"
                           z3="4.02951"
                           zFract="0.23928814"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8086"
                           xFract="0.76962797"
                           y3="0.21268"
                           yFract="0.04807712"
                           z3="6.07392"
                           zFract="0.36069323"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.66168"
                           xFract="0.9871287"
                           y3="2.39151"
                           yFract="0.54060126"
                           z3="0.0998"
                           zFract="0.00592652"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45099"
                           xFract="0.63631777"
                           y3="1.38465"
                           yFract="0.31300045"
                           z3="2.06689"
                           zFract="0.12274005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73871"
                           xFract="0.29288078"
                           y3="3.87077"
                           yFract="0.87498678"
                           z3="12.66052"
                           zFract="0.75183142"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31321"
                           xFract="0.96443333"
                           y3="1.06223"
                           yFract="0.24011787"
                           z3="14.75141"
                           zFract="0.87599668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15654"
                           xFract="0.4051278"
                           y3="3.85554"
                           yFract="0.87154417"
                           z3="8.5064"
                           zFract="0.50514345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98781"
                           xFract="0.47112598"
                           y3="0.72535"
                           yFract="0.16396569"
                           z3="10.61086"
                           zFract="0.63011456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94597"
                           xFract="0.40496155"
                           y3="1.94447"
                           yFract="0.43954734"
                           z3="4.15991"
                           zFract="0.2470318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40521"
                           xFract="0.75831106"
                           y3="2.54329"
                           yFract="0.57491083"
                           z3="6.23962"
                           zFract="0.37053315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.03121"
                           xFract="0.99556945"
                           y3="0.0941"
                           yFract="0.0212724"
                           z3="0.15097"
                           zFract="0.00896519"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.19315"
                           xFract="0.63250114"
                           y3="3.52952"
                           yFract="0.7978477"
                           z3="2.05974"
                           zFract="0.12231545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65216"
                           xFract="0.31994941"
                           y3="1.70121"
                           yFract="0.38455839"
                           z3="12.81136"
                           zFract="0.76078889"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.93521"
                           xFract="0.00391015"
                           y3="3.38647"
                           yFract="0.76551058"
                           z3="14.81903"
                           zFract="0.88001222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19618"
                           xFract="0.41938304"
                           y3="1.63869"
                           yFract="0.37042588"
                           z3="8.43766"
                           zFract="0.5010614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70615"
                           xFract="0.4673413"
                           y3="2.91176"
                           yFract="0.65820304"
                           z3="10.65608"
                           zFract="0.6327999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s1s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.687">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.39166"
                           xFract="0.93800186"
                           y3="4.15659"
                           yFract="0.93959704"
                           z3="4.13524"
                           zFract="0.2455668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22251"
                           xFract="0.25941802"
                           y3="0.17778"
                           yFract="0.04018741"
                           z3="6.24123"
                           zFract="0.37062876"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02664"
                           xFract="0.46064046"
                           y3="2.29737"
                           yFract="0.51932035"
                           z3="16.83226"
                           zFract="0.99956573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.06606"
                           xFract="0.12307089"
                           y3="1.2033"
                           yFract="0.27200576"
                           z3="2.13225"
                           zFract="0.12662138"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95929"
                           xFract="0.82850933"
                           y3="3.93673"
                           yFract="0.88989762"
                           z3="12.55373"
                           zFract="0.74548981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79056"
                           xFract="0.47163275"
                           y3="1.07148"
                           yFract="0.24220828"
                           z3="14.72247"
                           zFract="0.87427811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.28967"
                           xFract="0.87474945"
                           y3="3.77361"
                           yFract="0.85302445"
                           z3="8.40199"
                           zFract="0.49894318"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.43961"
                           xFract="0.00877129"
                           y3="0.83903"
                           yFract="0.1896625"
                           z3="10.53604"
                           zFract="0.62567145"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71425"
                           xFract="0.95154882"
                           y3="1.98566"
                           yFract="0.44885895"
                           z3="4.25963"
                           zFract="0.25295356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.09617"
                           xFract="0.27207619"
                           y3="2.57379"
                           yFract="0.5818048"
                           z3="6.49778"
                           zFract="0.38586371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.43908"
                           xFract="0.49729929"
                           y3="0.1753"
                           yFract="0.03962708"
                           z3="16.79977"
                           zFract="0.99763635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.31389"
                           xFract="0.14189294"
                           y3="3.53113"
                           yFract="0.79821109"
                           z3="2.09519"
                           zFract="0.12442061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16477"
                           xFract="0.80777239"
                           y3="1.66531"
                           yFract="0.37644376"
                           z3="12.54404"
                           zFract="0.74491438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61236"
                           xFract="0.49739369"
                           y3="3.3401"
                           yFract="0.75502921"
                           z3="14.65348"
                           zFract="0.87018121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69488"
                           xFract="0.90355274"
                           y3="1.59456"
                           yFract="0.36045085"
                           z3="8.4759"
                           zFract="0.50333224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19831"
                           xFract="0.95394808"
                           y3="2.90052"
                           yFract="0.65566279"
                           z3="10.41066"
                           zFract="0.61822589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06621"
                           xFract="0.47231058"
                           y3="4.29349"
                           yFract="0.97054272"
                           z3="4.02561"
                           zFract="0.23905654"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81617"
                           xFract="0.77148968"
                           y3="0.21604"
                           yFract="0.04883665"
                           z3="6.07101"
                           zFract="0.36052043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.66619"
                           xFract="0.98911586"
                           y3="2.40128"
                           yFract="0.54280977"
                           z3="0.10608"
                           zFract="0.00629945"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4589"
                           xFract="0.63619576"
                           y3="1.36987"
                           yFract="0.30965944"
                           z3="2.06937"
                           zFract="0.12288732"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73021"
                           xFract="0.29441594"
                           y3="3.86963"
                           yFract="0.87472909"
                           z3="12.65869"
                           zFract="0.75172275"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31512"
                           xFract="0.96505137"
                           y3="1.06439"
                           yFract="0.24060614"
                           z3="14.75656"
                           zFract="0.87630251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15187"
                           xFract="0.4066128"
                           y3="3.86059"
                           yFract="0.87268572"
                           z3="8.51696"
                           zFract="0.50577055"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00173"
                           xFract="0.47374817"
                           y3="0.72444"
                           yFract="0.16375999"
                           z3="10.61047"
                           zFract="0.6300914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95708"
                           xFract="0.40872902"
                           y3="1.95856"
                           yFract="0.44273239"
                           z3="4.16756"
                           zFract="0.24748609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40177"
                           xFract="0.75747488"
                           y3="2.54185"
                           yFract="0.57458532"
                           z3="6.22804"
                           zFract="0.36984548"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02879"
                           xFract="0.99518612"
                           y3="0.0949"
                           yFract="0.02145324"
                           z3="0.15366"
                           zFract="0.00912493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.17988"
                           xFract="0.62972928"
                           y3="3.52798"
                           yFract="0.79749958"
                           z3="2.05309"
                           zFract="0.12192055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64277"
                           xFract="0.31730983"
                           y3="1.69412"
                           yFract="0.3829557"
                           z3="12.80845"
                           zFract="0.76061608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.92829"
                           xFract="0.00610914"
                           y3="3.39394"
                           yFract="0.76719917"
                           z3="14.82061"
                           zFract="0.88010605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19708"
                           xFract="0.42004976"
                           y3="1.64303"
                           yFract="0.37140693"
                           z3="8.43335"
                           zFract="0.50080546"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70451"
                           xFract="0.46618951"
                           y3="2.90441"
                           yFract="0.65654157"
                           z3="10.66199"
                           zFract="0.63315086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s5s7s13s15;s1s12;s2s9;;s4s9s19;s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s1s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.688">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40633"
                           xFract="0.93972652"
                           y3="4.14644"
                           yFract="0.93730263"
                           z3="4.13541"
                           zFract="0.24557689"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22125"
                           xFract="0.26077066"
                           y3="0.19193"
                           yFract="0.04338602"
                           z3="6.22682"
                           zFract="0.36977304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01991"
                           xFract="0.46037862"
                           y3="2.30671"
                           yFract="0.52143165"
                           z3="16.83554"
                           zFract="0.99976051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07171"
                           xFract="0.12175685"
                           y3="1.20146"
                           yFract="0.27158983"
                           z3="2.13668"
                           zFract="0.12688445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95491"
                           xFract="0.8267895"
                           y3="3.9291"
                           yFract="0.88817286"
                           z3="12.55949"
                           zFract="0.74583186"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77899"
                           xFract="0.46994531"
                           y3="1.07659"
                           yFract="0.24336339"
                           z3="14.72179"
                           zFract="0.87423773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.29834"
                           xFract="0.87685249"
                           y3="3.7772"
                           yFract="0.85383597"
                           z3="8.40688"
                           zFract="0.49923356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.45155"
                           xFract="0.0058563"
                           y3="0.83392"
                           yFract="0.18850738"
                           z3="10.5302"
                           zFract="0.62532465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71008"
                           xFract="0.9515067"
                           y3="1.99251"
                           yFract="0.45040739"
                           z3="4.26829"
                           zFract="0.25346783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08939"
                           xFract="0.2724179"
                           y3="2.56507"
                           yFract="0.57983365"
                           z3="6.4997"
                           zFract="0.38597772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.42458"
                           xFract="0.49313605"
                           y3="0.16358"
                           yFract="0.03697777"
                           z3="16.7994"
                           zFract="0.99761437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.32226"
                           xFract="0.14050757"
                           y3="3.53337"
                           yFract="0.79871744"
                           z3="2.11109"
                           zFract="0.12536482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16514"
                           xFract="0.80759956"
                           y3="1.66314"
                           yFract="0.37595323"
                           z3="12.53001"
                           zFract="0.74408122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61048"
                           xFract="0.49776823"
                           y3="3.34667"
                           yFract="0.75651436"
                           z3="14.64809"
                           zFract="0.86986113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69586"
                           xFract="0.90346654"
                           y3="1.5921"
                           yFract="0.35989477"
                           z3="8.47262"
                           zFract="0.50313746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19227"
                           xFract="0.95170888"
                           y3="2.89117"
                           yFract="0.65354922"
                           z3="10.40237"
                           zFract="0.6177336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0582"
                           xFract="0.47385944"
                           y3="4.29332"
                           yFract="0.97050429"
                           z3="4.02257"
                           zFract="0.23887601"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82281"
                           xFract="0.77331512"
                           y3="0.22069"
                           yFract="0.04988778"
                           z3="6.07008"
                           zFract="0.3604652"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.67088"
                           xFract="0.99097663"
                           y3="2.40962"
                           yFract="0.54469503"
                           z3="0.11151"
                           zFract="0.0066219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.4669"
                           xFract="0.63611058"
                           y3="1.35526"
                           yFract="0.30635685"
                           z3="2.07213"
                           zFract="0.12305122"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72107"
                           xFract="0.29605716"
                           y3="3.86832"
                           yFract="0.87443296"
                           z3="12.65672"
                           zFract="0.75160576"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31715"
                           xFract="0.96576185"
                           y3="1.06716"
                           yFract="0.2412323"
                           z3="14.76207"
                           zFract="0.87662972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14779"
                           xFract="0.40799812"
                           y3="3.86578"
                           yFract="0.87385892"
                           z3="8.52761"
                           zFract="0.50640299"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01604"
                           xFract="0.47642411"
                           y3="0.72333"
                           yFract="0.16350908"
                           z3="10.60967"
                           zFract="0.63004389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96982"
                           xFract="0.41286419"
                           y3="1.97308"
                           yFract="0.44601463"
                           z3="4.17591"
                           zFract="0.24798194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39858"
                           xFract="0.75655087"
                           y3="2.5392"
                           yFract="0.57398629"
                           z3="6.21683"
                           zFract="0.36917979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02572"
                           xFract="0.99462242"
                           y3="0.09523"
                           yFract="0.02152784"
                           z3="0.15471"
                           zFract="0.00918729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.16644"
                           xFract="0.62689928"
                           y3="3.52622"
                           yFract="0.79710173"
                           z3="2.04653"
                           zFract="0.12153099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63284"
                           xFract="0.31457471"
                           y3="1.68712"
                           yFract="0.38137335"
                           z3="12.80425"
                           zFract="0.76036667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.92196"
                           xFract="0.00811464"
                           y3="3.40072"
                           yFract="0.76873179"
                           z3="14.82166"
                           zFract="0.8801684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19724"
                           xFract="0.42050493"
                           y3="1.64678"
                           yFract="0.37225462"
                           z3="8.42897"
                           zFract="0.50054536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70304"
                           xFract="0.46517837"
                           y3="2.89801"
                           yFract="0.65509486"
                           z3="10.66755"
                           zFract="0.63348103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s7s13s15;s1s12;s2s9;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s1s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.689">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.42196"
                           xFract="0.94157809"
                           y3="4.13575"
                           yFract="0.93488616"
                           z3="4.13497"
                           zFract="0.24555076"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22004"
                           xFract="0.26224951"
                           y3="0.20711"
                           yFract="0.04681745"
                           z3="6.21264"
                           zFract="0.36893097"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01386"
                           xFract="0.46023407"
                           y3="2.31591"
                           yFract="0.52351131"
                           z3="16.83853"
                           zFract="0.99993807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.07781"
                           xFract="0.12052991"
                           y3="1.20117"
                           yFract="0.27152427"
                           z3="2.1417"
                           zFract="0.12718256"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95004"
                           xFract="0.82492967"
                           y3="3.92108"
                           yFract="0.88635994"
                           z3="12.56588"
                           zFract="0.74621132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7681"
                           xFract="0.46847915"
                           y3="1.08248"
                           yFract="0.24469482"
                           z3="14.7213"
                           zFract="0.87420863"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.30766"
                           xFract="0.87920598"
                           y3="3.78188"
                           yFract="0.85489388"
                           z3="8.41102"
                           zFract="0.49947941"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46395"
                           xFract="0.00274163"
                           y3="0.82784"
                           yFract="0.187133"
                           z3="10.52434"
                           zFract="0.62497666"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70558"
                           xFract="0.95145084"
                           y3="1.99981"
                           yFract="0.45205755"
                           z3="4.2765"
                           zFract="0.25395537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08271"
                           xFract="0.27262361"
                           y3="2.55532"
                           yFract="0.57762966"
                           z3="6.50077"
                           zFract="0.38604126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.41057"
                           xFract="0.48899979"
                           y3="0.15125"
                           yFract="0.03419057"
                           z3="16.79927"
                           zFract="0.99760665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33075"
                           xFract="0.13909983"
                           y3="3.53562"
                           yFract="0.79922605"
                           z3="2.12771"
                           zFract="0.12635178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1657"
                           xFract="0.80746844"
                           y3="1.66101"
                           yFract="0.37547175"
                           z3="12.51687"
                           zFract="0.74330092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60852"
                           xFract="0.49810563"
                           y3="3.35305"
                           yFract="0.75795655"
                           z3="14.6431"
                           zFract="0.86956481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69682"
                           xFract="0.90337757"
                           y3="1.58965"
                           yFract="0.35934095"
                           z3="8.46794"
                           zFract="0.50285955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18683"
                           xFract="0.9496832"
                           y3="2.88267"
                           yFract="0.6516278"
                           z3="10.39508"
                           zFract="0.61730069"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05097"
                           xFract="0.47521492"
                           y3="4.29279"
                           yFract="0.97038449"
                           z3="4.0205"
                           zFract="0.23875309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82848"
                           xFract="0.77508857"
                           y3="0.22656"
                           yFract="0.0512147"
                           z3="6.07111"
                           zFract="0.36052636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.67564"
                           xFract="0.99267478"
                           y3="2.4164"
                           yFract="0.54622765"
                           z3="0.11612"
                           zFract="0.00689566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47487"
                           xFract="0.63605795"
                           y3="1.34099"
                           yFract="0.30313112"
                           z3="2.07512"
                           zFract="0.12322878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71141"
                           xFract="0.29778097"
                           y3="3.86684"
                           yFract="0.87409841"
                           z3="12.65457"
                           zFract="0.75147808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31922"
                           xFract="0.96655363"
                           y3="1.07058"
                           yFract="0.24200539"
                           z3="14.76791"
                           zFract="0.87697652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14432"
                           xFract="0.40926855"
                           y3="3.87101"
                           yFract="0.87504116"
                           z3="8.53822"
                           zFract="0.50703305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03051"
                           xFract="0.47910424"
                           y3="0.72198"
                           yFract="0.16320391"
                           z3="10.60842"
                           zFract="0.62996966"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98403"
                           xFract="0.41731878"
                           y3="1.98788"
                           yFract="0.44936018"
                           z3="4.18483"
                           zFract="0.24851165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3957"
                           xFract="0.75556096"
                           y3="2.53543"
                           yFract="0.57313408"
                           z3="6.20617"
                           zFract="0.36854676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.02193"
                           xFract="0.99386917"
                           y3="0.09513"
                           yFract="0.02150523"
                           z3="0.15414"
                           zFract="0.00915344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.15295"
                           xFract="0.62403236"
                           y3="3.52422"
                           yFract="0.79664963"
                           z3="2.04012"
                           zFract="0.12115034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62242"
                           xFract="0.31175384"
                           y3="1.68021"
                           yFract="0.37981134"
                           z3="12.79879"
                           zFract="0.76004244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.91626"
                           xFract="0.00991091"
                           y3="3.40674"
                           yFract="0.77009261"
                           z3="14.82219"
                           zFract="0.88019988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19669"
                           xFract="0.42075555"
                           y3="1.64995"
                           yFract="0.3729712"
                           z3="8.42459"
                           zFract="0.50028525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70174"
                           xFract="0.46430111"
                           y3="2.8925"
                           yFract="0.65384932"
                           z3="10.67274"
                           zFract="0.63378923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3s6;s4;s5s6;s3s5s6;s7;s7s13s15;s1s12;s2s9;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s4s10s17s20;s1s2s7s9s10s25;s19;s1s4s12s17s20s25;s5s6s8s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s8s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.690">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43837"
                           xFract="0.94354279"
                           y3="4.12471"
                           yFract="0.93239058"
                           z3="4.13396"
                           zFract="0.24549079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21896"
                           xFract="0.26384988"
                           y3="0.22314"
                           yFract="0.05044103"
                           z3="6.1988"
                           zFract="0.3681091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00856"
                           xFract="0.4602047"
                           y3="2.32483"
                           yFract="0.52552767"
                           z3="0.00157"
                           zFract="0.00009323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.0843"
                           xFract="0.11940181"
                           y3="1.20243"
                           yFract="0.27180909"
                           z3="2.14737"
                           zFract="0.12751927"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94479"
                           xFract="0.82295588"
                           y3="3.91271"
                           yFract="0.8844679"
                           z3="12.57284"
                           zFract="0.74662464"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75799"
                           xFract="0.46725837"
                           y3="1.08919"
                           yFract="0.24621161"
                           z3="14.72102"
                           zFract="0.874192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.31758"
                           xFract="0.88179899"
                           y3="3.78764"
                           yFract="0.85619593"
                           z3="8.41427"
                           zFract="0.49967241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63152"
                           xFract="0.99945618"
                           y3="0.82077"
                           yFract="0.18553595"
                           z3="10.51853"
                           zFract="0.62463164"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70101"
                           xFract="0.95141745"
                           y3="2.00743"
                           yFract="0.45378005"
                           z3="4.28418"
                           zFract="0.25441144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07625"
                           xFract="0.27269358"
                           y3="2.54475"
                           yFract="0.57524032"
                           z3="6.50101"
                           zFract="0.38605552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.39708"
                           xFract="0.48491559"
                           y3="0.13848"
                           yFract="0.03130391"
                           z3="16.79933"
                           zFract="0.99761022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.33939"
                           xFract="0.13765482"
                           y3="3.5378"
                           yFract="0.79971883"
                           z3="2.14489"
                           zFract="0.127372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16645"
                           xFract="0.80738017"
                           y3="1.65893"
                           yFract="0.37500156"
                           z3="12.50477"
                           zFract="0.74258237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60651"
                           xFract="0.49841064"
                           y3="3.35923"
                           yFract="0.75935354"
                           z3="14.63854"
                           zFract="0.86929402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69778"
                           xFract="0.90329424"
                           y3="1.58725"
                           yFract="0.35879843"
                           z3="8.4618"
                           zFract="0.50249493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18202"
                           xFract="0.94788711"
                           y3="2.87511"
                           yFract="0.64991886"
                           z3="10.38885"
                           zFract="0.61693073"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04447"
                           xFract="0.47639245"
                           y3="4.29195"
                           yFract="0.97019461"
                           z3="4.0195"
                           zFract="0.2386937"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83317"
                           xFract="0.77680127"
                           y3="0.23359"
                           yFract="0.05280383"
                           z3="6.07405"
                           zFract="0.36070095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.68036"
                           xFract="0.99418087"
                           y3="2.42155"
                           yFract="0.5473918"
                           z3="0.11995"
                           zFract="0.0071231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.48274"
                           xFract="0.63603888"
                           y3="1.32719"
                           yFract="0.30001164"
                           z3="2.07827"
                           zFract="0.12341584"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70137"
                           xFract="0.29956222"
                           y3="3.86521"
                           yFract="0.87372995"
                           z3="12.65223"
                           zFract="0.75133913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32125"
                           xFract="0.96741105"
                           y3="1.07465"
                           yFract="0.24292542"
                           z3="14.77405"
                           zFract="0.87734113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14143"
                           xFract="0.41042091"
                           y3="3.8762"
                           yFract="0.87621436"
                           z3="8.54865"
                           zFract="0.50765242"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04488"
                           xFract="0.48173089"
                           y3="0.72033"
                           yFract="0.16283093"
                           z3="10.60668"
                           zFract="0.62986633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99947"
                           xFract="0.42202659"
                           y3="2.00279"
                           yFract="0.45273058"
                           z3="4.19415"
                           zFract="0.24906511"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39319"
                           xFract="0.75453273"
                           y3="2.53068"
                           yFract="0.57206034"
                           z3="6.19626"
                           zFract="0.36795826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01742"
                           xFract="0.99293315"
                           y3="0.09466"
                           yFract="0.02139899"
                           z3="0.15204"
                           zFract="0.00902873"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.13955"
                           xFract="0.62115142"
                           y3="3.52194"
                           yFract="0.79613423"
                           z3="2.03396"
                           zFract="0.12078454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61156"
                           xFract="0.30885135"
                           y3="1.67334"
                           yFract="0.37825838"
                           z3="12.79211"
                           zFract="0.75964575"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.91124"
                           xFract="0.01148251"
                           y3="3.41195"
                           yFract="0.77127033"
                           z3="14.82219"
                           zFract="0.88019988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19548"
                           xFract="0.42081141"
                           y3="1.65254"
                           yFract="0.37355667"
                           z3="8.42027"
                           zFract="0.50002871"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70059"
                           xFract="0.46354815"
                           y3="2.88783"
                           yFract="0.65279367"
                           z3="10.6775"
                           zFract="0.6340719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s6;s4;s5s6s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9;s3;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s10s17s20;s1s2s7s9s10s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.691">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45536"
                           xFract="0.94560973"
                           y3="4.11357"
                           yFract="0.92987239"
                           z3="4.13245"
                           zFract="0.24540112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2181"
                           xFract="0.26556791"
                           y3="0.23983"
                           yFract="0.0542138"
                           z3="6.18538"
                           zFract="0.36731217"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00411"
                           xFract="0.46029539"
                           y3="2.33334"
                           yFract="0.52745136"
                           z3="0.00374"
                           zFract="0.0002221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09109"
                           xFract="0.11838564"
                           y3="1.2052"
                           yFract="0.27243525"
                           z3="2.15369"
                           zFract="0.12789457"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93926"
                           xFract="0.82088998"
                           y3="3.90401"
                           yFract="0.88250127"
                           z3="12.58032"
                           zFract="0.74706883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74876"
                           xFract="0.46630706"
                           y3="1.09676"
                           yFract="0.24792281"
                           z3="14.72096"
                           zFract="0.87418844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.32806"
                           xFract="0.88461578"
                           y3="3.79441"
                           yFract="0.85772629"
                           z3="8.41653"
                           zFract="0.49980662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.6187"
                           xFract="0.99603549"
                           y3="0.81271"
                           yFract="0.18371399"
                           z3="10.51284"
                           zFract="0.62429374"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69658"
                           xFract="0.95142955"
                           y3="2.01521"
                           yFract="0.45553872"
                           z3="4.29123"
                           zFract="0.2548301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0701"
                           xFract="0.2726373"
                           y3="2.5336"
                           yFract="0.57271986"
                           z3="6.50045"
                           zFract="0.38602226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.38415"
                           xFract="0.48091389"
                           y3="0.12547"
                           yFract="0.028363"
                           z3="16.79955"
                           zFract="0.99762328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3482"
                           xFract="0.13615731"
                           y3="3.53981"
                           yFract="0.80017319"
                           z3="2.16243"
                           zFract="0.12841359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1674"
                           xFract="0.80734236"
                           y3="1.65695"
                           yFract="0.37455398"
                           z3="12.49385"
                           zFract="0.7419339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6045"
                           xFract="0.49869078"
                           y3="3.36519"
                           yFract="0.7607008"
                           z3="14.63448"
                           zFract="0.86905292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69873"
                           xFract="0.90321913"
                           y3="1.58494"
                           yFract="0.35827625"
                           z3="8.45417"
                           zFract="0.50204183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1779"
                           xFract="0.9463425"
                           y3="2.86858"
                           yFract="0.64844275"
                           z3="10.38372"
                           zFract="0.61662609"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03863"
                           xFract="0.47740687"
                           y3="4.29081"
                           yFract="0.96993691"
                           z3="4.01965"
                           zFract="0.23870261"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83688"
                           xFract="0.77843967"
                           y3="0.24166"
                           yFract="0.05462805"
                           z3="6.07883"
                           zFract="0.36098481"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.68491"
                           xFract="0.99546266"
                           y3="2.42501"
                           yFract="0.54817394"
                           z3="0.12309"
                           zFract="0.00730957"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49039"
                           xFract="0.63604681"
                           y3="1.31401"
                           yFract="0.2970323"
                           z3="2.0815"
                           zFract="0.12360765"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69109"
                           xFract="0.30137463"
                           y3="3.86344"
                           yFract="0.87332985"
                           z3="12.64969"
                           zFract="0.75118829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32316"
                           xFract="0.9683207"
                           y3="1.07939"
                           yFract="0.24399689"
                           z3="14.78043"
                           zFract="0.87772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13911"
                           xFract="0.4114436"
                           y3="3.88123"
                           yFract="0.87735139"
                           z3="8.55875"
                           zFract="0.5082522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05894"
                           xFract="0.48426181"
                           y3="0.71837"
                           yFract="0.16238788"
                           z3="10.60443"
                           zFract="0.62973272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01596"
                           xFract="0.4269377"
                           y3="2.01768"
                           yFract="0.45609647"
                           z3="4.20369"
                           zFract="0.24963163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39109"
                           xFract="0.75349094"
                           y3="2.5251"
                           yFract="0.57079898"
                           z3="6.18731"
                           zFract="0.36742678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.01216"
                           xFract="0.99181188"
                           y3="0.09385"
                           yFract="0.02121588"
                           z3="0.14851"
                           zFract="0.00881911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12635"
                           xFract="0.61827572"
                           y3="3.51936"
                           yFract="0.79555102"
                           z3="2.02812"
                           zFract="0.12043773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60033"
                           xFract="0.30587869"
                           y3="1.66649"
                           yFract="0.37670993"
                           z3="12.78426"
                           zFract="0.75917959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90694"
                           xFract="0.01281596"
                           y3="3.4163"
                           yFract="0.77225365"
                           z3="14.82168"
                           zFract="0.88016959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19367"
                           xFract="0.42068651"
                           y3="1.65457"
                           yFract="0.37401555"
                           z3="8.41605"
                           zFract="0.49977811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69956"
                           xFract="0.46290572"
                           y3="2.88393"
                           yFract="0.65191207"
                           z3="10.6818"
                           zFract="0.63432725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9;s3;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.692">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.47269"
                           xFract="0.94776245"
                           y3="4.1026"
                           yFract="0.92739262"
                           z3="4.13057"
                           zFract="0.24528948"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21752"
                           xFract="0.26739387"
                           y3="0.25699"
                           yFract="0.05809282"
                           z3="6.17247"
                           zFract="0.36654552"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00057"
                           xFract="0.4604998"
                           y3="2.34128"
                           yFract="0.52924619"
                           z3="0.00538"
                           zFract="0.00031949"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.09813"
                           xFract="0.11748782"
                           y3="1.20945"
                           yFract="0.27339596"
                           z3="2.16065"
                           zFract="0.12830789"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93355"
                           xFract="0.81875494"
                           y3="3.89501"
                           yFract="0.88046682"
                           z3="12.58825"
                           zFract="0.74753974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74051"
                           xFract="0.4656448"
                           y3="1.10519"
                           yFract="0.24982841"
                           z3="14.72111"
                           zFract="0.87419735"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.33904"
                           xFract="0.88763896"
                           y3="3.80214"
                           yFract="0.85947366"
                           z3="8.41768"
                           zFract="0.49987491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.60594"
                           xFract="0.99251352"
                           y3="0.80365"
                           yFract="0.18166597"
                           z3="10.50732"
                           zFract="0.62396594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69255"
                           xFract="0.95151995"
                           y3="2.02299"
                           yFract="0.45729738"
                           z3="4.29757"
                           zFract="0.25520659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06436"
                           xFract="0.27245894"
                           y3="2.52208"
                           yFract="0.57011577"
                           z3="6.49913"
                           zFract="0.38594387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.37181"
                           xFract="0.47701866"
                           y3="0.11238"
                           yFract="0.025404"
                           z3="16.79991"
                           zFract="0.99764466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.35721"
                           xFract="0.13459239"
                           y3="3.54157"
                           yFract="0.80057104"
                           z3="2.18008"
                           zFract="0.12946172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16854"
                           xFract="0.80735417"
                           y3="1.65508"
                           yFract="0.37413127"
                           z3="12.48427"
                           zFract="0.741365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60249"
                           xFract="0.49894153"
                           y3="3.37089"
                           yFract="0.76198928"
                           z3="14.63097"
                           zFract="0.86884448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69965"
                           xFract="0.90315736"
                           y3="1.5828"
                           yFract="0.3577925"
                           z3="8.44505"
                           zFract="0.50150025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17452"
                           xFract="0.94506709"
                           y3="2.86315"
                           yFract="0.6472153"
                           z3="10.3797"
                           zFract="0.61638737"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03337"
                           xFract="0.47828061"
                           y3="4.28943"
                           yFract="0.96962496"
                           z3="4.02104"
                           zFract="0.23878515"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83963"
                           xFract="0.77999638"
                           y3="0.25067"
                           yFract="0.05666476"
                           z3="6.08535"
                           zFract="0.36137199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6892"
                           xFract="0.99649577"
                           y3="2.42672"
                           yFract="0.54856048"
                           z3="0.12559"
                           zFract="0.00745803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49774"
                           xFract="0.63608191"
                           y3="1.30159"
                           yFract="0.29422476"
                           z3="2.08477"
                           zFract="0.12380183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68073"
                           xFract="0.30318913"
                           y3="3.86155"
                           yFract="0.87290261"
                           z3="12.64692"
                           zFract="0.7510238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3249"
                           xFract="0.96927392"
                           y3="1.08481"
                           yFract="0.24522208"
                           z3="14.78701"
                           zFract="0.87811075"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13733"
                           xFract="0.41233345"
                           y3="3.88602"
                           yFract="0.87843417"
                           z3="8.56839"
                           zFract="0.50882466"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07244"
                           xFract="0.48664355"
                           y3="0.71606"
                           yFract="0.16186571"
                           z3="10.60164"
                           zFract="0.62956704"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03326"
                           xFract="0.43198703"
                           y3="2.03239"
                           yFract="0.45942166"
                           z3="4.21329"
                           zFract="0.25020171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38946"
                           xFract="0.75246657"
                           y3="2.51886"
                           yFract="0.56938843"
                           z3="6.17956"
                           zFract="0.36696655"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.00613"
                           xFract="0.99050822"
                           y3="0.09276"
                           yFract="0.02096949"
                           z3="0.14368"
                           zFract="0.00853228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11347"
                           xFract="0.61542988"
                           y3="3.51649"
                           yFract="0.79490225"
                           z3="2.0227"
                           zFract="0.12011587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58879"
                           xFract="0.30284195"
                           y3="1.65961"
                           yFract="0.37515471"
                           z3="12.77531"
                           zFract="0.7586481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90338"
                           xFract="0.01390508"
                           y3="3.41977"
                           yFract="0.77303805"
                           z3="14.82065"
                           zFract="0.88010843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1913"
                           xFract="0.42039322"
                           y3="1.65608"
                           yFract="0.37435688"
                           z3="8.41202"
                           zFract="0.4995388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69864"
                           xFract="0.46236506"
                           y3="2.88074"
                           yFract="0.65119097"
                           z3="10.68558"
                           zFract="0.63455172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.693">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.49012"
                           xFract="0.94998335"
                           y3="4.09206"
                           yFract="0.92501006"
                           z3="4.12846"
                           zFract="0.24516418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21727"
                           xFract="0.26931496"
                           y3="0.27442"
                           yFract="0.06203287"
                           z3="6.16013"
                           zFract="0.36581272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99801"
                           xFract="0.46081469"
                           y3="2.3485"
                           yFract="0.53087827"
                           z3="0.00642"
                           zFract="0.00038124"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.10534"
                           xFract="0.11671494"
                           y3="1.2151"
                           yFract="0.27467314"
                           z3="2.16822"
                           zFract="0.12875742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92776"
                           xFract="0.81657372"
                           y3="3.88574"
                           yFract="0.87837134"
                           z3="12.59657"
                           zFract="0.74803382"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73329"
                           xFract="0.46528138"
                           y3="1.11448"
                           yFract="0.25192841"
                           z3="14.72147"
                           zFract="0.87421873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.35045"
                           xFract="0.89084466"
                           y3="3.81074"
                           yFract="0.86141769"
                           z3="8.41765"
                           zFract="0.49987313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.59338"
                           xFract="0.98892334"
                           y3="0.79364"
                           yFract="0.17940321"
                           z3="10.50201"
                           zFract="0.62365061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68916"
                           xFract="0.95171304"
                           y3="2.03057"
                           yFract="0.45901084"
                           z3="4.30313"
                           zFract="0.25553677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05913"
                           xFract="0.27216379"
                           y3="2.51041"
                           yFract="0.56747777"
                           z3="6.49708"
                           zFract="0.38582214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.36008"
                           xFract="0.4732564"
                           y3="0.09941"
                           yFract="0.02247214"
                           z3="16.80037"
                           zFract="0.99767198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.3664"
                           xFract="0.13295494"
                           y3="3.5430"
                           yFract="0.80089429"
                           z3="2.19757"
                           zFract="0.13050034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16983"
                           xFract="0.80741118"
                           y3="1.65335"
                           yFract="0.3737402"
                           z3="12.47615"
                           zFract="0.7408828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60052"
                           xFract="0.49917073"
                           y3="3.37633"
                           yFract="0.76321899"
                           z3="14.62808"
                           zFract="0.86867286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70054"
                           xFract="0.90311458"
                           y3="1.58088"
                           yFract="0.35735849"
                           z3="8.43446"
                           zFract="0.50087137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17192"
                           xFract="0.94407661"
                           y3="2.85889"
                           yFract="0.64625233"
                           z3="10.37679"
                           zFract="0.61621456"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0286"
                           xFract="0.47903357"
                           y3="4.28783"
                           yFract="0.96926328"
                           z3="4.02375"
                           zFract="0.23894608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84144"
                           xFract="0.78145836"
                           y3="0.26047"
                           yFract="0.05888005"
                           z3="6.0935"
                           zFract="0.36185597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6931"
                           xFract="0.99725134"
                           y3="2.42665"
                           yFract="0.54854466"
                           z3="0.12756"
                           zFract="0.00757501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50468"
                           xFract="0.63613394"
                           y3="1.29003"
                           yFract="0.29161163"
                           z3="2.08799"
                           zFract="0.12399305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6704"
                           xFract="0.30498873"
                           y3="3.85958"
                           yFract="0.8724573"
                           z3="12.64392"
                           zFract="0.75084565"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32641"
                           xFract="0.97025785"
                           y3="1.0909"
                           yFract="0.24659873"
                           z3="14.79373"
                           zFract="0.87850981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13607"
                           xFract="0.41308194"
                           y3="3.89046"
                           yFract="0.87943783"
                           z3="8.57741"
                           zFract="0.50936031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08518"
                           xFract="0.48883581"
                           y3="0.71339"
                           yFract="0.16126216"
                           z3="10.59832"
                           zFract="0.62936988"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.05115"
                           xFract="0.43711569"
                           y3="2.04678"
                           yFract="0.46267453"
                           z3="4.22274"
                           zFract="0.25076289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38836"
                           xFract="0.75149057"
                           y3="2.51213"
                           yFract="0.56786711"
                           z3="6.17322"
                           zFract="0.36659006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.99935"
                           xFract="0.98903174"
                           y3="0.09144"
                           yFract="0.0206711"
                           z3="0.1377"
                           zFract="0.00817717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10104"
                           xFract="0.61263711"
                           y3="3.51331"
                           yFract="0.79418341"
                           z3="2.01776"
                           zFract="0.11982252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57705"
                           xFract="0.29975815"
                           y3="1.65266"
                           yFract="0.37358366"
                           z3="12.76536"
                           zFract="0.75805723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.9006"
                           xFract="0.01474091"
                           y3="3.42235"
                           yFract="0.77362125"
                           z3="14.8191"
                           zFract="0.88001638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18847"
                           xFract="0.41995675"
                           y3="1.65712"
                           yFract="0.37459197"
                           z3="8.40822"
                           zFract="0.49931314"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69782"
                           xFract="0.46191406"
                           y3="2.87817"
                           yFract="0.65061003"
                           z3="10.68878"
                           zFract="0.63474175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.694">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.50737"
                           xFract="0.95225039"
                           y3="4.08224"
                           yFract="0.92279026"
                           z3="4.12629"
                           zFract="0.24503531"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21738"
                           xFract="0.27131669"
                           y3="0.29194"
                           yFract="0.06599326"
                           z3="6.14846"
                           zFract="0.36511971"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99648"
                           xFract="0.46123288"
                           y3="2.35485"
                           yFract="0.53231369"
                           z3="0.0068"
                           zFract="0.00040381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11264"
                           xFract="0.11607365"
                           y3="1.22207"
                           yFract="0.2762487"
                           z3="2.17633"
                           zFract="0.12923903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92199"
                           xFract="0.81437042"
                           y3="3.87624"
                           yFract="0.87622386"
                           z3="12.60521"
                           zFract="0.74854689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72714"
                           xFract="0.4652235"
                           y3="1.12462"
                           yFract="0.25422055"
                           z3="14.72201"
                           zFract="0.87425079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.36223"
                           xFract="0.8942132"
                           y3="3.82014"
                           yFract="0.86354256"
                           z3="8.41635"
                           zFract="0.49979593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.58118"
                           xFract="0.98530077"
                           y3="0.78272"
                           yFract="0.17693474"
                           z3="10.49696"
                           zFract="0.62335073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68665"
                           xFract="0.95203658"
                           y3="2.03778"
                           yFract="0.46064066"
                           z3="4.30782"
                           zFract="0.25581528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05448"
                           xFract="0.27176187"
                           y3="2.4988"
                           yFract="0.56485333"
                           z3="6.49432"
                           zFract="0.38565824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34897"
                           xFract="0.4696483"
                           y3="0.08673"
                           yFract="0.01960582"
                           z3="16.8009"
                           zFract="0.99770345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.37576"
                           xFract="0.13123787"
                           y3="3.54402"
                           yFract="0.80112485"
                           z3="2.21458"
                           zFract="0.13151046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17128"
                           xFract="0.80751646"
                           y3="1.65177"
                           yFract="0.37338305"
                           z3="12.4696"
                           zFract="0.74049384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5986"
                           xFract="0.49938034"
                           y3="3.38151"
                           yFract="0.76438993"
                           z3="14.62584"
                           zFract="0.86853984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70136"
                           xFract="0.90309088"
                           y3="1.57925"
                           yFract="0.35699003"
                           z3="8.42244"
                           zFract="0.50015758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17013"
                           xFract="0.94338034"
                           y3="2.85583"
                           yFract="0.64556062"
                           z3="10.37496"
                           zFract="0.61610589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02424"
                           xFract="0.47968479"
                           y3="4.28604"
                           yFract="0.96885866"
                           z3="4.02785"
                           zFract="0.23918956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84238"
                           xFract="0.78282349"
                           y3="0.27092"
                           yFract="0.06124227"
                           z3="6.10315"
                           zFract="0.36242903"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69651"
                           xFract="0.99770641"
                           y3="2.42477"
                           yFract="0.54811969"
                           z3="0.12907"
                           zFract="0.00766468"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51111"
                           xFract="0.63619691"
                           y3="1.27945"
                           yFract="0.28922002"
                           z3="2.09111"
                           zFract="0.12417833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66027"
                           xFract="0.30674238"
                           y3="3.85755"
                           yFract="0.87199842"
                           z3="12.64069"
                           zFract="0.75065384"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32764"
                           xFract="0.97126156"
                           y3="1.09765"
                           yFract="0.24812456"
                           z3="14.80054"
                           zFract="0.87891421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13528"
                           xFract="0.41368644"
                           y3="3.89444"
                           yFract="0.88033751"
                           z3="8.58568"
                           zFract="0.50985141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09694"
                           xFract="0.4907978"
                           y3="0.71038"
                           yFract="0.16058175"
                           z3="10.59446"
                           zFract="0.62914066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06941"
                           xFract="0.4422648"
                           y3="2.06071"
                           yFract="0.4658234"
                           z3="4.23186"
                           zFract="0.25130447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38786"
                           xFract="0.75059925"
                           y3="2.50511"
                           yFract="0.56628024"
                           z3="6.16851"
                           zFract="0.36631036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.99183"
                           xFract="0.98739118"
                           y3="0.08995"
                           yFract="0.02033428"
                           z3="0.13073"
                           zFract="0.00776326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08916"
                           xFract="0.60992036"
                           y3="3.50985"
                           yFract="0.79340128"
                           z3="2.01341"
                           zFract="0.1195642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56517"
                           xFract="0.29663337"
                           y3="1.64559"
                           yFract="0.37198548"
                           z3="12.75451"
                           zFract="0.75741291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89859"
                           xFract="0.01532541"
                           y3="3.42404"
                           yFract="0.77400328"
                           z3="14.81706"
                           zFract="0.87989524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18523"
                           xFract="0.41939142"
                           y3="1.65773"
                           yFract="0.37472986"
                           z3="8.40473"
                           zFract="0.49910589"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6971"
                           xFract="0.46154141"
                           y3="2.87612"
                           yFract="0.65014662"
                           z3="10.69136"
                           zFract="0.63489496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.695">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52415"
                           xFract="0.95454183"
                           y3="4.07345"
                           yFract="0.92080328"
                           z3="4.12426"
                           zFract="0.24491476"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21788"
                           xFract="0.27338347"
                           y3="0.30936"
                           yFract="0.06993105"
                           z3="6.13751"
                           zFract="0.36446946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99605"
                           xFract="0.46175451"
                           y3="2.36021"
                           yFract="0.53352532"
                           z3="0.00647"
                           zFract="0.00038421"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.11995"
                           xFract="0.11556715"
                           y3="1.23025"
                           yFract="0.27809779"
                           z3="2.18492"
                           zFract="0.12974913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91633"
                           xFract="0.81216379"
                           y3="3.86652"
                           yFract="0.87402665"
                           z3="12.61412"
                           zFract="0.749076"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72212"
                           xFract="0.46547952"
                           y3="1.13558"
                           yFract="0.25669806"
                           z3="14.7227"
                           zFract="0.87429177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.37435"
                           xFract="0.89772743"
                           y3="3.83024"
                           yFract="0.86582567"
                           z3="8.41376"
                           zFract="0.49964213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56948"
                           xFract="0.98167889"
                           y3="0.77094"
                           yFract="0.17427187"
                           z3="10.49219"
                           zFract="0.62306746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68525"
                           xFract="0.95251074"
                           y3="2.0444"
                           yFract="0.46213711"
                           z3="4.3116"
                           zFract="0.25603975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05047"
                           xFract="0.27126518"
                           y3="2.48746"
                           yFract="0.56228993"
                           z3="6.49088"
                           zFract="0.38545396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.33848"
                           xFract="0.4662113"
                           y3="0.07449"
                           yFract="0.01683897"
                           z3="16.80149"
                           zFract="0.99773849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.38524"
                           xFract="0.12944531"
                           y3="3.54458"
                           yFract="0.80125144"
                           z3="2.23082"
                           zFract="0.13247486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17284"
                           xFract="0.80766022"
                           y3="1.65034"
                           yFract="0.37305979"
                           z3="12.46472"
                           zFract="0.74020405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59673"
                           xFract="0.49956808"
                           y3="3.38641"
                           yFract="0.76549757"
                           z3="14.62433"
                           zFract="0.86845017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70209"
                           xFract="0.90308911"
                           y3="1.57797"
                           yFract="0.35670068"
                           z3="8.40907"
                           zFract="0.49936361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16918"
                           xFract="0.94298753"
                           y3="2.8540"
                           yFract="0.64514695"
                           z3="10.37416"
                           zFract="0.61605838"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02018"
                           xFract="0.4802592"
                           y3="4.28409"
                           yFract="0.96841786"
                           z3="4.03336"
                           zFract="0.23951676"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84247"
                           xFract="0.78407647"
                           y3="0.28185"
                           yFract="0.063713"
                           z3="6.11419"
                           zFract="0.36308462"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69932"
                           xFract="0.99784057"
                           y3="2.42109"
                           yFract="0.54728783"
                           z3="0.1302"
                           zFract="0.00773179"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51693"
                           xFract="0.63626026"
                           y3="1.26993"
                           yFract="0.28706803"
                           z3="2.09409"
                           zFract="0.12435529"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65047"
                           xFract="0.30842805"
                           y3="3.85549"
                           yFract="0.87153276"
                           z3="12.63723"
                           zFract="0.75044837"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32857"
                           xFract="0.97228114"
                           y3="1.10506"
                           yFract="0.24979959"
                           z3="14.80737"
                           zFract="0.87931981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13491"
                           xFract="0.41414768"
                           y3="3.89788"
                           yFract="0.88111513"
                           z3="8.59307"
                           zFract="0.51029026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10753"
                           xFract="0.49249571"
                           y3="0.70706"
                           yFract="0.15983127"
                           z3="10.59009"
                           zFract="0.62888115"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08783"
                           xFract="0.44737854"
                           y3="2.07405"
                           yFract="0.46883891"
                           z3="4.24045"
                           zFract="0.25181458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38799"
                           xFract="0.74981996"
                           y3="2.49799"
                           yFract="0.56467077"
                           z3="6.16566"
                           zFract="0.36614111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.98359"
                           xFract="0.98559385"
                           y3="0.08832"
                           yFract="0.01996582"
                           z3="0.12295"
                           zFract="0.00730125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07792"
                           xFract="0.60729725"
                           y3="3.50611"
                           yFract="0.79255585"
                           z3="2.00973"
                           zFract="0.11934566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55325"
                           xFract="0.2934793"
                           y3="1.63833"
                           yFract="0.37034436"
                           z3="12.74287"
                           zFract="0.75672169"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89736"
                           xFract="0.01566001"
                           y3="3.42487"
                           yFract="0.7741909"
                           z3="14.81451"
                           zFract="0.87974381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18166"
                           xFract="0.41871966"
                           y3="1.65797"
                           yFract="0.37478412"
                           z3="8.40161"
                           zFract="0.49892061"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69646"
                           xFract="0.46123415"
                           y3="2.87451"
                           yFract="0.64978268"
                           z3="10.69324"
                           zFract="0.6350066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.696">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54017"
                           xFract="0.95683368"
                           y3="4.06598"
                           yFract="0.91911469"
                           z3="4.1226"
                           zFract="0.24481619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21877"
                           xFract="0.27549269"
                           y3="0.32648"
                           yFract="0.07380102"
                           z3="6.12737"
                           zFract="0.3638673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99674"
                           xFract="0.46236882"
                           y3="2.36445"
                           yFract="0.53448377"
                           z3="0.00538"
                           zFract="0.00031949"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12719"
                           xFract="0.11519756"
                           y3="1.23952"
                           yFract="0.28019327"
                           z3="2.19391"
                           zFract="0.130283"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91087"
                           xFract="0.80997483"
                           y3="3.85661"
                           yFract="0.8717865"
                           z3="12.62322"
                           zFract="0.7496164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71822"
                           xFract="0.46603956"
                           y3="1.14729"
                           yFract="0.2593451"
                           z3="14.72351"
                           zFract="0.87433987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.38674"
                           xFract="0.90136119"
                           y3="3.84093"
                           yFract="0.86824214"
                           z3="8.40981"
                           zFract="0.49940756"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55839"
                           xFract="0.97808713"
                           y3="0.75837"
                           yFract="0.17143042"
                           z3="10.48772"
                           zFract="0.62280202"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68515"
                           xFract="0.95315236"
                           y3="2.05025"
                           yFract="0.4634595"
                           z3="4.31444"
                           zFract="0.2562084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04717"
                           xFract="0.27068376"
                           y3="2.4766"
                           yFract="0.55983503"
                           z3="6.48677"
                           zFract="0.38520989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.3286"
                           xFract="0.46296153"
                           y3="0.06285"
                           yFract="0.01420775"
                           z3="16.80212"
                           zFract="0.9977759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.39478"
                           xFract="0.12758337"
                           y3="3.54463"
                           yFract="0.80126274"
                           z3="2.24594"
                           zFract="0.13337274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17448"
                           xFract="0.80784"
                           y3="1.64909"
                           yFract="0.37277723"
                           z3="12.46156"
                           zFract="0.74001639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59491"
                           xFract="0.49973735"
                           y3="3.39106"
                           yFract="0.76654871"
                           z3="14.62357"
                           zFract="0.86840504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70269"
                           xFract="0.9031105"
                           y3="1.57712"
                           yFract="0.35650854"
                           z3="8.39445"
                           zFract="0.49849542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16909"
                           xFract="0.94289983"
                           y3="2.85338"
                           yFract="0.64500679"
                           z3="10.37433"
                           zFract="0.61606847"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01634"
                           xFract="0.4807781"
                           y3="4.28203"
                           yFract="0.9679522"
                           z3="4.04031"
                           zFract="0.23992948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84179"
                           xFract="0.78521602"
                           y3="0.29311"
                           yFract="0.06625832"
                           z3="6.12649"
                           zFract="0.36381505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70144"
                           xFract="0.99763509"
                           y3="2.4156"
                           yFract="0.54604681"
                           z3="0.13104"
                           zFract="0.00778167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52204"
                           xFract="0.63631233"
                           y3="1.26154"
                           yFract="0.28517147"
                           z3="2.09689"
                           zFract="0.12452157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64113"
                           xFract="0.31002253"
                           y3="3.85342"
                           yFract="0.87106484"
                           z3="12.63354"
                           zFract="0.75022924"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32916"
                           xFract="0.97330423"
                           y3="1.11309"
                           yFract="0.25161477"
                           z3="14.81414"
                           zFract="0.87972184"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13491"
                           xFract="0.41446528"
                           y3="3.90069"
                           yFract="0.88175033"
                           z3="8.59945"
                           zFract="0.51066913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1168"
                           xFract="0.49390356"
                           y3="0.70346"
                           yFract="0.15901749"
                           z3="10.58525"
                           zFract="0.62859373"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1062"
                           xFract="0.45240451"
                           y3="2.0867"
                           yFract="0.47169845"
                           z3="4.2483"
                           zFract="0.25228075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.38885"
                           xFract="0.74919488"
                           y3="2.49097"
                           yFract="0.5630839"
                           z3="6.16486"
                           zFract="0.36609361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.97466"
                           xFract="0.98365126"
                           y3="0.0866"
                           yFract="0.01957701"
                           z3="0.11454"
                           zFract="0.00680184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0674"
                           xFract="0.60478683"
                           y3="3.50212"
                           yFract="0.79165391"
                           z3="2.00678"
                           zFract="0.11917048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54139"
                           xFract="0.29030984"
                           y3="1.63083"
                           yFract="0.36864898"
                           z3="12.73055"
                           zFract="0.75599008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.8969"
                           xFract="0.01575119"
                           y3="3.42488"
                           yFract="0.77419316"
                           z3="14.81148"
                           zFract="0.87956387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17784"
                           xFract="0.41796506"
                           y3="1.65791"
                           yFract="0.37477055"
                           z3="8.3989"
                           zFract="0.49875968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69591"
                           xFract="0.46098407"
                           y3="2.87325"
                           yFract="0.64949786"
                           z3="10.69438"
                           zFract="0.6350743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.697">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.55516"
                           xFract="0.95910474"
                           y3="4.06011"
                           yFract="0.91778778"
                           z3="4.12154"
                           zFract="0.24475324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22005"
                           xFract="0.27762401"
                           y3="0.34312"
                           yFract="0.07756249"
                           z3="6.11808"
                           zFract="0.36331563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99857"
                           xFract="0.4630684"
                           y3="2.36747"
                           yFract="0.53516644"
                           z3="0.00351"
                           zFract="0.00020844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1343"
                           xFract="0.11496418"
                           y3="1.24977"
                           yFract="0.28251028"
                           z3="2.20322"
                           zFract="0.13083586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9057"
                           xFract="0.80782343"
                           y3="3.84653"
                           yFract="0.86950792"
                           z3="12.63245"
                           zFract="0.75016451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71546"
                           xFract="0.46690302"
                           y3="1.15971"
                           yFract="0.26215264"
                           z3="14.72438"
                           zFract="0.87439153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.39938"
                           xFract="0.90509702"
                           y3="3.85209"
                           yFract="0.87076486"
                           z3="8.40452"
                           zFract="0.49909342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54802"
                           xFract="0.97455494"
                           y3="0.74508"
                           yFract="0.16842622"
                           z3="10.48355"
                           zFract="0.62255439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68655"
                           xFract="0.95397912"
                           y3="2.05514"
                           yFract="0.46456488"
                           z3="4.31633"
                           zFract="0.25632063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04461"
                           xFract="0.27003206"
                           y3="2.4664"
                           yFract="0.55752932"
                           z3="6.48201"
                           zFract="0.38492722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.31931"
                           xFract="0.45990864"
                           y3="0.05193"
                           yFract="0.01173928"
                           z3="16.80276"
                           zFract="0.9978139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.40431"
                           xFract="0.12566009"
                           y3="3.54412"
                           yFract="0.80114745"
                           z3="2.25963"
                           zFract="0.13418571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17615"
                           xFract="0.80804373"
                           y3="1.6480"
                           yFract="0.37253084"
                           z3="12.46018"
                           zFract="0.73993444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59312"
                           xFract="0.49988425"
                           y3="3.39546"
                           yFract="0.76754332"
                           z3="14.62363"
                           zFract="0.8684086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70313"
                           xFract="0.90315595"
                           y3="1.57676"
                           yFract="0.35642716"
                           z3="8.37873"
                           zFract="0.49756191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16987"
                           xFract="0.94312034"
                           y3="2.85398"
                           yFract="0.64514243"
                           z3="10.3754"
                           zFract="0.61613202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01262"
                           xFract="0.48126221"
                           y3="4.27987"
                           yFract="0.96746393"
                           z3="4.04869"
                           zFract="0.24042712"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84037"
                           xFract="0.78622652"
                           y3="0.30451"
                           yFract="0.06883528"
                           z3="6.13991"
                           zFract="0.36461198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70279"
                           xFract="0.99707655"
                           y3="2.40832"
                           yFract="0.54440117"
                           z3="0.13165"
                           zFract="0.00781789"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52635"
                           xFract="0.63634117"
                           y3="1.25433"
                           yFract="0.28354165"
                           z3="2.09948"
                           zFract="0.12467537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63236"
                           xFract="0.31151107"
                           y3="3.8514"
                           yFract="0.87060822"
                           z3="12.62962"
                           zFract="0.74999646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3294"
                           xFract="0.97432888"
                           y3="1.12174"
                           yFract="0.2535701"
                           z3="14.82077"
                           zFract="0.88011555"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13523"
                           xFract="0.41463886"
                           y3="3.90278"
                           yFract="0.88222277"
                           z3="8.60469"
                           zFract="0.5109803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12458"
                           xFract="0.49499598"
                           y3="0.69965"
                           yFract="0.15815624"
                           z3="10.58001"
                           zFract="0.62828256"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12433"
                           xFract="0.45729194"
                           y3="2.09854"
                           yFract="0.47437488"
                           z3="4.25522"
                           zFract="0.25269168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39048"
                           xFract="0.74875558"
                           y3="2.48426"
                           yFract="0.56156711"
                           z3="6.16631"
                           zFract="0.36617971"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.96507"
                           xFract="0.98157156"
                           y3="0.08481"
                           yFract="0.01917238"
                           z3="0.10568"
                           zFract="0.00627569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05768"
                           xFract="0.60240703"
                           y3="3.4979"
                           yFract="0.79069997"
                           z3="2.00463"
                           zFract="0.11904281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52966"
                           xFract="0.28713079"
                           y3="1.62302"
                           yFract="0.36688353"
                           z3="12.71767"
                           zFract="0.75522521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89721"
                           xFract="0.01560461"
                           y3="3.42412"
                           yFract="0.77402136"
                           z3="14.80797"
                           zFract="0.87935544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17384"
                           xFract="0.41714922"
                           y3="1.65762"
                           yFract="0.374705"
                           z3="8.39665"
                           zFract="0.49862607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69544"
                           xFract="0.4607779"
                           y3="2.87224"
                           yFract="0.64926955"
                           z3="10.69472"
                           zFract="0.63509449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s20s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.698">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56887"
                           xFract="0.9613377"
                           y3="4.05612"
                           yFract="0.91688585"
                           z3="4.12135"
                           zFract="0.24474196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2217"
                           xFract="0.27975543"
                           y3="0.35912"
                           yFract="0.08117929"
                           z3="6.10972"
                           zFract="0.36281918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00157"
                           xFract="0.46384784"
                           y3="2.36917"
                           yFract="0.53555072"
                           z3="0.00085"
                           zFract="0.00005048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1412"
                           xFract="0.11486798"
                           y3="1.26087"
                           yFract="0.28501943"
                           z3="2.21277"
                           zFract="0.13140298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90088"
                           xFract="0.80572473"
                           y3="3.83631"
                           yFract="0.86719769"
                           z3="12.64174"
                           zFract="0.75071619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71382"
                           xFract="0.46805581"
                           y3="1.17275"
                           yFract="0.26510033"
                           z3="14.72527"
                           zFract="0.87444439"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.41221"
                           xFract="0.9089096"
                           y3="3.8636"
                           yFract="0.8733667"
                           z3="8.39787"
                           zFract="0.49869851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.53846"
                           xFract="0.97111012"
                           y3="0.73116"
                           yFract="0.1652796"
                           z3="10.47966"
                           zFract="0.62232338"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68959"
                           xFract="0.95500035"
                           y3="2.05891"
                           yFract="0.46541709"
                           z3="4.31729"
                           zFract="0.25637764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0428"
                           xFract="0.26933074"
                           y3="2.45706"
                           yFract="0.55541801"
                           z3="6.4766"
                           zFract="0.38460595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.31059"
                           xFract="0.45705889"
                           y3="0.04182"
                           yFract="0.00945391"
                           z3="16.80342"
                           zFract="0.9978531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.41372"
                           xFract="0.12369474"
                           y3="3.54303"
                           yFract="0.80090106"
                           z3="2.27156"
                           zFract="0.13489416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1778"
                           xFract="0.8082605"
                           y3="1.64706"
                           yFract="0.37231835"
                           z3="12.46059"
                           zFract="0.73995879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59136"
                           xFract="0.50001327"
                           y3="3.39965"
                           yFract="0.76849047"
                           z3="14.62453"
                           zFract="0.86846205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70337"
                           xFract="0.90322441"
                           y3="1.57695"
                           yFract="0.35647011"
                           z3="8.36204"
                           zFract="0.49657079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17154"
                           xFract="0.94364732"
                           y3="2.85575"
                           yFract="0.64554253"
                           z3="10.37727"
                           zFract="0.61624306"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00893"
                           xFract="0.48173254"
                           y3="4.27764"
                           yFract="0.96695984"
                           z3="4.05849"
                           zFract="0.24100908"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83827"
                           xFract="0.78710277"
                           y3="0.3159"
                           yFract="0.07140999"
                           z3="6.15432"
                           zFract="0.3654677"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70331"
                           xFract="0.99615886"
                           y3="2.3993"
                           yFract="0.5423622"
                           z3="0.1321"
                           zFract="0.00784462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52977"
                           xFract="0.63633027"
                           y3="1.24831"
                           yFract="0.28218084"
                           z3="2.10185"
                           zFract="0.12481611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62427"
                           xFract="0.31287102"
                           y3="3.84942"
                           yFract="0.87016064"
                           z3="12.6255"
                           zFract="0.74975179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32929"
                           xFract="0.97535057"
                           y3="1.13097"
                           yFract="0.25565654"
                           z3="14.8272"
                           zFract="0.88049739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1358"
                           xFract="0.41467646"
                           y3="3.9041"
                           yFract="0.88252115"
                           z3="8.60869"
                           zFract="0.51121783"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13075"
                           xFract="0.49575853"
                           y3="0.69571"
                           yFract="0.15726561"
                           z3="10.57441"
                           zFract="0.62795001"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14205"
                           xFract="0.46200078"
                           y3="2.10951"
                           yFract="0.47685465"
                           z3="4.26106"
                           zFract="0.25303848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.39298"
                           xFract="0.74854423"
                           y3="2.47806"
                           yFract="0.5601656"
                           z3="6.17013"
                           zFract="0.36640656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95487"
                           xFract="0.9793668"
                           y3="0.08297"
                           yFract="0.01875645"
                           z3="0.09652"
                           zFract="0.00573174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0488"
                           xFract="0.60017133"
                           y3="3.4935"
                           yFract="0.78970535"
                           z3="2.00333"
                           zFract="0.11896561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51816"
                           xFract="0.28395495"
                           y3="1.61484"
                           yFract="0.36503444"
                           z3="12.70435"
                           zFract="0.75443422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89825"
                           xFract="0.01523712"
                           y3="3.42267"
                           yFract="0.77369359"
                           z3="14.80401"
                           zFract="0.87912028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16974"
                           xFract="0.41629347"
                           y3="1.65715"
                           yFract="0.37459875"
                           z3="8.39491"
                           zFract="0.49852274"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69506"
                           xFract="0.4606097"
                           y3="2.87141"
                           yFract="0.64908193"
                           z3="10.69421"
                           zFract="0.63506421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s1;s2;s6;s4;s5s8;s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s18s25;s19;s1s3s4s12s17s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.699">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.58105"
                           xFract="0.96350963"
                           y3="4.05424"
                           yFract="0.91646088"
                           z3="4.12224"
                           zFract="0.24479481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2237"
                           xFract="0.28186268"
                           y3="0.3743"
                           yFract="0.08461073"
                           z3="6.10235"
                           zFract="0.36238152"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00572"
                           xFract="0.46469643"
                           y3="2.36949"
                           yFract="0.53562306"
                           z3="16.83697"
                           zFract="0.99984543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14782"
                           xFract="0.11490684"
                           y3="1.27268"
                           yFract="0.28768908"
                           z3="2.22247"
                           zFract="0.131979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89649"
                           xFract="0.80369438"
                           y3="3.82595"
                           yFract="0.86485581"
                           z3="12.65102"
                           zFract="0.75126727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71331"
                           xFract="0.46949085"
                           y3="1.18633"
                           yFract="0.26817009"
                           z3="14.72613"
                           zFract="0.87449546"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.42521"
                           xFract="0.91278485"
                           y3="3.87537"
                           yFract="0.87602731"
                           z3="8.38986"
                           zFract="0.49822285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52976"
                           xFract="0.96777037"
                           y3="0.71668"
                           yFract="0.1620064"
                           z3="10.47605"
                           zFract="0.62210901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69439"
                           xFract="0.95622371"
                           y3="2.06142"
                           yFract="0.46598448"
                           z3="4.31735"
                           zFract="0.25638121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04177"
                           xFract="0.26859314"
                           y3="2.44875"
                           yFract="0.55353954"
                           z3="6.47056"
                           zFract="0.38424727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.30239"
                           xFract="0.45441152"
                           y3="0.0326"
                           yFract="0.00736973"
                           z3="16.80409"
                           zFract="0.99789289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.42292"
                           xFract="0.12170156"
                           y3="3.54133"
                           yFract="0.80051677"
                           z3="2.28144"
                           zFract="0.13548087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17937"
                           xFract="0.80847743"
                           y3="1.64626"
                           yFract="0.37213751"
                           z3="12.46279"
                           zFract="0.74008944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58958"
                           xFract="0.50011804"
                           y3="3.40366"
                           yFract="0.76939693"
                           z3="14.62631"
                           zFract="0.86856775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70337"
                           xFract="0.90331596"
                           y3="1.57776"
                           yFract="0.35665321"
                           z3="8.3446"
                           zFract="0.49553513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17409"
                           xFract="0.9444743"
                           y3="2.85865"
                           yFract="0.64619808"
                           z3="10.37988"
                           zFract="0.61639806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00521"
                           xFract="0.48220422"
                           y3="4.27537"
                           yFract="0.96644671"
                           z3="4.06965"
                           zFract="0.24167181"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83555"
                           xFract="0.78783391"
                           y3="0.32708"
                           yFract="0.07393723"
                           z3="6.16959"
                           zFract="0.36637449"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70293"
                           xFract="0.99487171"
                           y3="2.38857"
                           yFract="0.53993669"
                           z3="0.13244"
                           zFract="0.00786481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53221"
                           xFract="0.63626429"
                           y3="1.2435"
                           yFract="0.28109354"
                           z3="2.1040"
                           zFract="0.12494379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61695"
                           xFract="0.3140904"
                           y3="3.84753"
                           yFract="0.86973341"
                           z3="12.62117"
                           zFract="0.74949466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32884"
                           xFract="0.97636899"
                           y3="1.14076"
                           yFract="0.25786957"
                           z3="14.83332"
                           zFract="0.88086082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13656"
                           xFract="0.4145808"
                           y3="3.90457"
                           yFract="0.8826274"
                           z3="8.61132"
                           zFract="0.51137401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1352"
                           xFract="0.49618098"
                           y3="0.69174"
                           yFract="0.15636819"
                           z3="10.56855"
                           zFract="0.62760202"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15924"
                           xFract="0.46649736"
                           y3="2.11952"
                           yFract="0.47911742"
                           z3="4.26564"
                           zFract="0.25331046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.3964"
                           xFract="0.74858985"
                           y3="2.47254"
                           yFract="0.5589178"
                           z3="6.17644"
                           zFract="0.36678127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.94411"
                           xFract="0.97704901"
                           y3="0.0811"
                           yFract="0.01833373"
                           z3="0.08722"
                           zFract="0.00517947"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04081"
                           xFract="0.5980929"
                           y3="3.48895"
                           yFract="0.78867682"
                           z3="2.00291"
                           zFract="0.11894066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50699"
                           xFract="0.28079737"
                           y3="1.60625"
                           yFract="0.36309267"
                           z3="12.6907"
                           zFract="0.75362363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89999"
                           xFract="0.01466253"
                           y3="3.4206"
                           yFract="0.77322567"
                           z3="14.7996"
                           zFract="0.87885839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1656"
                           xFract="0.41542084"
                           y3="1.6566"
                           yFract="0.37447442"
                           z3="8.39372"
                           zFract="0.49845207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69478"
                           xFract="0.46047125"
                           y3="2.87067"
                           yFract="0.64891465"
                           z3="10.6928"
                           zFract="0.63498047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s19;s1s4s12s17s25;s5s6s13s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.700">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.59151"
                           xFract="0.96560932"
                           y3="4.0547"
                           yFract="0.91656486"
                           z3="4.12444"
                           zFract="0.24492545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22601"
                           xFract="0.28392098"
                           y3="0.38851"
                           yFract="0.08782289"
                           z3="6.09603"
                           zFract="0.36200621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01101"
                           xFract="0.46560318"
                           y3="2.36835"
                           yFract="0.53536536"
                           z3="16.83275"
                           zFract="0.99959483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1541"
                           xFract="0.11507669"
                           y3="1.28506"
                           yFract="0.29048757"
                           z3="2.23226"
                           zFract="0.13256037"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89257"
                           xFract="0.80174135"
                           y3="3.81546"
                           yFract="0.86248454"
                           z3="12.66022"
                           zFract="0.7518136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7139"
                           xFract="0.47119323"
                           y3="1.20037"
                           yFract="0.27134383"
                           z3="14.72688"
                           zFract="0.87453999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.43833"
                           xFract="0.91669828"
                           y3="3.88727"
                           yFract="0.8787173"
                           z3="8.38054"
                           zFract="0.49766939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52199"
                           xFract="0.96456068"
                           y3="0.70174"
                           yFract="0.15862921"
                           z3="10.47268"
                           zFract="0.62190888"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70101"
                           xFract="0.95764966"
                           y3="2.06257"
                           yFract="0.46624444"
                           z3="4.31657"
                           zFract="0.25633489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04149"
                           xFract="0.2678466"
                           y3="2.44166"
                           yFract="0.55193685"
                           z3="6.46387"
                           zFract="0.38385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.29468"
                           xFract="0.4519652"
                           y3="0.02431"
                           yFract="0.00549578"
                           z3="16.80475"
                           zFract="0.99793208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43183"
                           xFract="0.1196996"
                           y3="3.53905"
                           yFract="0.80000137"
                           z3="2.28901"
                           zFract="0.13593041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18079"
                           xFract="0.80867629"
                           y3="1.64556"
                           yFract="0.37197928"
                           z3="12.46674"
                           zFract="0.740324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58776"
                           xFract="0.50019916"
                           y3="3.40753"
                           yFract="0.77027174"
                           z3="14.6290"
                           zFract="0.8687275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70309"
                           xFract="0.90342729"
                           y3="1.57923"
                           yFract="0.35698551"
                           z3="8.3266"
                           zFract="0.49446622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17753"
                           xFract="0.94559644"
                           y3="2.86262"
                           yFract="0.6470955"
                           z3="10.38314"
                           zFract="0.61659165"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0014"
                           xFract="0.48268899"
                           y3="4.27306"
                           yFract="0.96592453"
                           z3="4.0821"
                           zFract="0.24241114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83223"
                           xFract="0.78840577"
                           y3="0.33789"
                           yFract="0.07638083"
                           z3="6.18558"
                           zFract="0.36732404"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.70162"
                           xFract="0.99321827"
                           y3="2.37621"
                           yFract="0.53714271"
                           z3="0.13271"
                           zFract="0.00788084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53361"
                           xFract="0.63612695"
                           y3="1.23986"
                           yFract="0.28027072"
                           z3="2.10592"
                           zFract="0.1250578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61048"
                           xFract="0.31515468"
                           y3="3.84574"
                           yFract="0.86932878"
                           z3="12.61666"
                           zFract="0.74922684"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32806"
                           xFract="0.97738158"
                           y3="1.15107"
                           yFract="0.26020015"
                           z3="14.83907"
                           zFract="0.88120228"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13745"
                           xFract="0.41435797"
                           y3="3.90414"
                           yFract="0.8825302"
                           z3="8.61248"
                           zFract="0.5114429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13783"
                           xFract="0.49625504"
                           y3="0.68784"
                           yFract="0.15548659"
                           z3="10.56249"
                           zFract="0.62724215"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17579"
                           xFract="0.47075223"
                           y3="2.1285"
                           yFract="0.48114735"
                           z3="4.26887"
                           zFract="0.25350227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40081"
                           xFract="0.74892761"
                           y3="2.46789"
                           yFract="0.55786667"
                           z3="6.18529"
                           zFract="0.36730682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.93283"
                           xFract="0.97462378"
                           y3="0.07918"
                           yFract="0.01789971"
                           z3="0.07793"
                           zFract="0.00462779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03374"
                           xFract="0.59618102"
                           y3="3.48428"
                           yFract="0.78762117"
                           z3="2.00341"
                           zFract="0.11897036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49623"
                           xFract="0.27766467"
                           y3="1.59717"
                           yFract="0.36104013"
                           z3="12.67682"
                           zFract="0.75279938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90242"
                           xFract="0.01389183"
                           y3="3.41799"
                           yFract="0.77263568"
                           z3="14.7948"
                           zFract="0.87857335"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.16149"
                           xFract="0.41455182"
                           y3="1.65603"
                           yFract="0.37434557"
                           z3="8.39309"
                           zFract="0.49841466"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69461"
                           xFract="0.46035433"
                           y3="2.86993"
                           yFract="0.64874737"
                           z3="10.69047"
                           zFract="0.63484211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s19;s4s12s17s25;s5s6s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.701">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.60011"
                           xFract="0.96762632"
                           y3="4.05765"
                           yFract="0.91723171"
                           z3="4.12815"
                           zFract="0.24514577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22861"
                           xFract="0.28590834"
                           y3="0.40159"
                           yFract="0.09077963"
                           z3="6.09082"
                           zFract="0.36169682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01739"
                           xFract="0.46655603"
                           y3="2.36573"
                           yFract="0.53477312"
                           z3="16.82782"
                           zFract="0.99930207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.15996"
                           xFract="0.11537962"
                           y3="1.29789"
                           yFract="0.29338779"
                           z3="2.24204"
                           zFract="0.13314114"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88916"
                           xFract="0.79987686"
                           y3="3.80487"
                           yFract="0.86009068"
                           z3="12.66927"
                           zFract="0.75235103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71556"
                           xFract="0.4731435"
                           y3="1.21475"
                           yFract="0.27459442"
                           z3="14.72746"
                           zFract="0.87457444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.45155"
                           xFract="0.92063468"
                           y3="3.8992"
                           yFract="0.88141408"
                           z3="8.36995"
                           zFract="0.49704052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.51518"
                           xFract="0.96149598"
                           y3="0.68642"
                           yFract="0.15516613"
                           z3="10.46953"
                           zFract="0.62172182"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.70946"
                           xFract="0.95927335"
                           y3="2.0623"
                           yFract="0.46618341"
                           z3="4.31502"
                           zFract="0.25624284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04194"
                           xFract="0.2671154"
                           y3="2.43597"
                           yFract="0.55065062"
                           z3="6.45653"
                           zFract="0.38341412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.28739"
                           xFract="0.44970847"
                           y3="0.01697"
                           yFract="0.00383657"
                           z3="16.80541"
                           zFract="0.99797127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44036"
                           xFract="0.11770874"
                           y3="3.53621"
                           yFract="0.79935939"
                           z3="2.29406"
                           zFract="0.1362303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18198"
                           xFract="0.80883918"
                           y3="1.64494"
                           yFract="0.37183913"
                           z3="12.47242"
                           zFract="0.7406613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58585"
                           xFract="0.50025135"
                           y3="3.4113"
                           yFract="0.77112395"
                           z3="14.6326"
                           zFract="0.86894128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70247"
                           xFract="0.90355457"
                           y3="1.58143"
                           yFract="0.35748282"
                           z3="8.30828"
                           zFract="0.49337831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18185"
                           xFract="0.94700388"
                           y3="2.86759"
                           yFract="0.64821897"
                           z3="10.38697"
                           zFract="0.61681909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00254"
                           xFract="0.48319696"
                           y3="4.27073"
                           yFract="0.96539784"
                           z3="4.09573"
                           zFract="0.24322054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82837"
                           xFract="0.78880862"
                           y3="0.34814"
                           yFract="0.07869784"
                           z3="6.20216"
                           zFract="0.36830863"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69935"
                           xFract="0.9912017"
                           y3="2.3623"
                           yFract="0.53399836"
                           z3="0.13295"
                           zFract="0.00789509"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53387"
                           xFract="0.63589868"
                           y3="1.23739"
                           yFract="0.27971237"
                           z3="2.10765"
                           zFract="0.12516054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60494"
                           xFract="0.31604821"
                           y3="3.84405"
                           yFract="0.86894676"
                           z3="12.61201"
                           zFract="0.7489507"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32696"
                           xFract="0.97838691"
                           y3="1.16187"
                           yFract="0.26264148"
                           z3="14.84433"
                           zFract="0.88151464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13838"
                           xFract="0.41402107"
                           y3="3.90277"
                           yFract="0.88222051"
                           z3="8.61209"
                           zFract="0.51141974"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1386"
                           xFract="0.49598419"
                           y3="0.68411"
                           yFract="0.15464343"
                           z3="10.55633"
                           zFract="0.62687635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19163"
                           xFract="0.4747483"
                           y3="2.13642"
                           yFract="0.48293766"
                           z3="4.27064"
                           zFract="0.25360738"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.40627"
                           xFract="0.7495862"
                           y3="2.46426"
                           yFract="0.55704611"
                           z3="6.19666"
                           zFract="0.36798202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92111"
                           xFract="0.97210675"
                           y3="0.07721"
                           yFract="0.01745439"
                           z3="0.06876"
                           zFract="0.00408324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02762"
                           xFract="0.5944472"
                           y3="3.47954"
                           yFract="0.78654969"
                           z3="2.00483"
                           zFract="0.11905468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.48598"
                           xFract="0.27457417"
                           y3="1.58758"
                           yFract="0.35887231"
                           z3="12.66283"
                           zFract="0.7519686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90547"
                           xFract="0.01295228"
                           y3="3.41496"
                           yFract="0.77195075"
                           z3="14.78961"
                           zFract="0.87826515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15747"
                           xFract="0.4137072"
                           y3="1.65552"
                           yFract="0.37423029"
                           z3="8.39306"
                           zFract="0.49841288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69457"
                           xFract="0.46025721"
                           y3="2.86914"
                           yFract="0.64856879"
                           z3="10.68718"
                           zFract="0.63464674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s19;s4s12s17s25;s5s6s14s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.702">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.60676"
                           xFract="0.96955319"
                           y3="4.06318"
                           yFract="0.91848177"
                           z3="4.1335"
                           zFract="0.24546347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23146"
                           xFract="0.28780109"
                           y3="0.4134"
                           yFract="0.09344928"
                           z3="6.08678"
                           zFract="0.36145691"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02481"
                           xFract="0.46754181"
                           y3="2.3616"
                           yFract="0.53383953"
                           z3="16.82226"
                           zFract="0.99897189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16535"
                           xFract="0.11580734"
                           y3="1.31101"
                           yFract="0.29635357"
                           z3="2.25174"
                           zFract="0.13371717"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88629"
                           xFract="0.79810338"
                           y3="3.79415"
                           yFract="0.85766742"
                           z3="12.67809"
                           zFract="0.75287479"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71827"
                           xFract="0.47532419"
                           y3="1.22935"
                           yFract="0.27789475"
                           z3="14.7278"
                           zFract="0.87459463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.4648"
                           xFract="0.92456791"
                           y3="3.91105"
                           yFract="0.88409278"
                           z3="8.35816"
                           zFract="0.49634038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50934"
                           xFract="0.95859065"
                           y3="0.67083"
                           yFract="0.15164201"
                           z3="10.46658"
                           zFract="0.62154664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7197"
                           xFract="0.96108471"
                           y3="2.06059"
                           yFract="0.46579686"
                           z3="4.3128"
                           zFract="0.25611101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04308"
                           xFract="0.26642543"
                           y3="2.43184"
                           yFract="0.54971704"
                           z3="6.44855"
                           zFract="0.38294023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.28048"
                           xFract="0.4476335"
                           y3="0.01058"
                           yFract="0.00239211"
                           z3="16.80607"
                           zFract="0.99801047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44846"
                           xFract="0.11574102"
                           y3="3.53283"
                           yFract="0.79859534"
                           z3="2.29642"
                           zFract="0.13637044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18287"
                           xFract="0.80894559"
                           y3="1.64434"
                           yFract="0.3717035"
                           z3="12.47975"
                           zFract="0.74109659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5838"
                           xFract="0.50027388"
                           y3="3.41505"
                           yFract="0.77197164"
                           z3="14.63714"
                           zFract="0.86921088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70149"
                           xFract="0.9037018"
                           y3="1.58443"
                           yFract="0.35816097"
                           z3="8.28991"
                           zFract="0.49228743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18704"
                           xFract="0.94868448"
                           y3="2.87347"
                           yFract="0.64954814"
                           z3="10.39129"
                           zFract="0.61707563"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00665"
                           xFract="0.48373707"
                           y3="4.26839"
                           yFract="0.96486888"
                           z3="4.11045"
                           zFract="0.24409467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8240"
                           xFract="0.78902574"
                           y3="0.35763"
                           yFract="0.08084305"
                           z3="6.21916"
                           zFract="0.36931816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69613"
                           xFract="0.98883414"
                           y3="2.34693"
                           yFract="0.53052397"
                           z3="0.13319"
                           zFract="0.00790935"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53294"
                           xFract="0.63556177"
                           y3="1.23602"
                           yFract="0.27940268"
                           z3="2.1092"
                           zFract="0.12525258"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60037"
                           xFract="0.31676654"
                           y3="3.84249"
                           yFract="0.86859412"
                           z3="12.60722"
                           zFract="0.74866626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32561"
                           xFract="0.97939303"
                           y3="1.17311"
                           yFract="0.26518228"
                           z3="14.84902"
                           zFract="0.88179315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1393"
                           xFract="0.41357874"
                           y3="3.90045"
                           yFract="0.88169607"
                           z3="8.61005"
                           zFract="0.5112986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13747"
                           xFract="0.49537643"
                           y3="0.68069"
                           yFract="0.15387034"
                           z3="10.55015"
                           zFract="0.62650936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20674"
                           xFract="0.47847601"
                           y3="2.14323"
                           yFract="0.48447707"
                           z3="4.27091"
                           zFract="0.25362342"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.41281"
                           xFract="0.75058846"
                           y3="2.4618"
                           yFract="0.55649003"
                           z3="6.21049"
                           zFract="0.3688033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.90901"
                           xFract="0.96950743"
                           y3="0.07517"
                           yFract="0.01699325"
                           z3="0.05986"
                           zFract="0.00355472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02247"
                           xFract="0.59290327"
                           y3="3.4748"
                           yFract="0.78547821"
                           z3="2.00718"
                           zFract="0.11919423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47632"
                           xFract="0.27153588"
                           y3="1.57743"
                           yFract="0.35657791"
                           z3="12.64883"
                           zFract="0.75113722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90912"
                           xFract="0.01185684"
                           y3="3.41159"
                           yFract="0.77118896"
                           z3="14.78409"
                           zFract="0.87793735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1536"
                           xFract="0.41290664"
                           y3="1.65514"
                           yFract="0.37414439"
                           z3="8.39363"
                           zFract="0.49844673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69466"
                           xFract="0.46017198"
                           y3="2.86823"
                           yFract="0.64836309"
                           z3="10.6829"
                           zFract="0.63439257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17;s1s2s7s9s10s15s18s25;s19;s4s12s17s25;s5s6s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.703">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61143"
                           xFract="0.97138631"
                           y3="4.07131"
                           yFract="0.92031955"
                           z3="4.14056"
                           zFract="0.24588272"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23453"
                           xFract="0.28958207"
                           y3="0.42384"
                           yFract="0.09580924"
                           z3="6.0840"
                           zFract="0.36129182"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03319"
                           xFract="0.46854599"
                           y3="2.35597"
                           yFract="0.53256687"
                           z3="16.81615"
                           zFract="0.99860906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17021"
                           xFract="0.11635124"
                           y3="1.32424"
                           yFract="0.2993442"
                           z3="2.26125"
                           zFract="0.13428191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88397"
                           xFract="0.79642741"
                           y3="3.78334"
                           yFract="0.85522382"
                           z3="12.68659"
                           zFract="0.75337956"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7220"
                           xFract="0.47771699"
                           y3="1.24406"
                           yFract="0.28121995"
                           z3="14.72784"
                           zFract="0.874597"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.47806"
                           xFract="0.92848275"
                           y3="3.92272"
                           yFract="0.88673078"
                           z3="8.34526"
                           zFract="0.49557433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50448"
                           xFract="0.95585796"
                           y3="0.65507"
                           yFract="0.14807946"
                           z3="10.4638"
                           zFract="0.62138156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73167"
                           xFract="0.96307651"
                           y3="2.05748"
                           yFract="0.46509385"
                           z3="4.31002"
                           zFract="0.25594592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04483"
                           xFract="0.26581045"
                           y3="2.42943"
                           yFract="0.54917226"
                           z3="6.4399"
                           zFract="0.38242656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.2739"
                           xFract="0.44572599"
                           y3="0.0051"
                           yFract="0.00115336"
                           z3="16.80674"
                           zFract="0.99805025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45609"
                           xFract="0.11381558"
                           y3="3.52901"
                           yFract="0.79773183"
                           z3="2.29605"
                           zFract="0.13634847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18339"
                           xFract="0.80897845"
                           y3="1.64373"
                           yFract="0.37156561"
                           z3="12.48864"
                           zFract="0.74162451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58157"
                           xFract="0.5002623"
                           y3="3.41881"
                           yFract="0.77282159"
                           z3="14.64259"
                           zFract="0.86953452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70009"
                           xFract="0.90386061"
                           y3="1.58826"
                           yFract="0.35902674"
                           z3="8.27181"
                           zFract="0.49121258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19308"
                           xFract="0.95062191"
                           y3="2.88015"
                           yFract="0.65105815"
                           z3="10.39603"
                           zFract="0.61735711"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01095"
                           xFract="0.48431325"
                           y3="4.26604"
                           yFract="0.96433767"
                           z3="4.12611"
                           zFract="0.24502462"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81915"
                           xFract="0.78904039"
                           y3="0.36616"
                           yFract="0.08277125"
                           z3="6.2364"
                           zFract="0.37034193"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.69195"
                           xFract="0.98612946"
                           y3="2.33024"
                           yFract="0.5267512"
                           z3="0.13344"
                           zFract="0.00792419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.53076"
                           xFract="0.63509883"
                           y3="1.2357"
                           yFract="0.27933035"
                           z3="2.11061"
                           zFract="0.12533631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59682"
                           xFract="0.31729874"
                           y3="3.84105"
                           yFract="0.86826861"
                           z3="12.60235"
                           zFract="0.74837706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32403"
                           xFract="0.98039821"
                           y3="1.18474"
                           yFract="0.26781124"
                           z3="14.85304"
                           zFract="0.88203187"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14012"
                           xFract="0.41304749"
                           y3="3.89717"
                           yFract="0.88095463"
                           z3="8.60629"
                           zFract="0.51107531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13442"
                           xFract="0.49443802"
                           y3="0.67767"
                           yFract="0.15318767"
                           z3="10.54403"
                           zFract="0.62614593"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2211"
                           xFract="0.48192578"
                           y3="2.14888"
                           yFract="0.48575425"
                           z3="4.26969"
                           zFract="0.25355097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42043"
                           xFract="0.75194908"
                           y3="2.46064"
                           yFract="0.55622782"
                           z3="6.22664"
                           zFract="0.36976235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.89659"
                           xFract="0.96683303"
                           y3="0.07302"
                           yFract="0.01650724"
                           z3="0.05132"
                           zFract="0.00304758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01832"
                           xFract="0.59156076"
                           y3="3.47011"
                           yFract="0.78441804"
                           z3="2.01042"
                           zFract="0.11938664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46737"
                           xFract="0.26857216"
                           y3="1.56671"
                           yFract="0.35415465"
                           z3="12.63489"
                           zFract="0.75030941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.91332"
                           xFract="0.01063"
                           y3="3.40801"
                           yFract="0.7703797"
                           z3="14.77827"
                           zFract="0.87759173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14991"
                           xFract="0.41216732"
                           y3="1.65499"
                           yFract="0.37411048"
                           z3="8.39481"
                           zFract="0.4985168"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6949"
                           xFract="0.46009576"
                           y3="2.86714"
                           yFract="0.64811669"
                           z3="10.67763"
                           zFract="0.63407962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s4s12s17s25;s5s6s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.704">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61414"
                           xFract="0.97312507"
                           y3="4.0820"
                           yFract="0.92273603"
                           z3="4.14932"
                           zFract="0.24640292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23778"
                           xFract="0.29123327"
                           y3="0.43282"
                           yFract="0.09783917"
                           z3="6.08255"
                           zFract="0.36120572"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04243"
                           xFract="0.46955238"
                           y3="2.34887"
                           yFract="0.53096192"
                           z3="16.80963"
                           zFract="0.99822187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17448"
                           xFract="0.11700613"
                           y3="1.33743"
                           yFract="0.3023258"
                           z3="2.27046"
                           zFract="0.13482884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88219"
                           xFract="0.7948481"
                           y3="3.77245"
                           yFract="0.85276214"
                           z3="12.69469"
                           zFract="0.75386057"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72669"
                           xFract="0.48029321"
                           y3="1.25873"
                           yFract="0.2845361"
                           z3="14.72749"
                           zFract="0.87457622"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.49125"
                           xFract="0.93234999"
                           y3="3.93409"
                           yFract="0.88930097"
                           z3="8.33134"
                           zFract="0.4947477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50056"
                           xFract="0.95330589"
                           y3="0.63928"
                           yFract="0.14451014"
                           z3="10.46117"
                           zFract="0.62122538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74521"
                           xFract="0.96522646"
                           y3="2.05305"
                           yFract="0.46409245"
                           z3="4.3068"
                           zFract="0.2557547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04711"
                           xFract="0.26530081"
                           y3="2.42887"
                           yFract="0.54904567"
                           z3="6.43059"
                           zFract="0.3818737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.2676"
                           xFract="0.44397163"
                           y3="0.00049"
                           yFract="0.00011126"
                           z3="16.80744"
                           zFract="0.99809182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46327"
                           xFract="0.11193641"
                           y3="3.52482"
                           yFract="0.79678468"
                           z3="2.29294"
                           zFract="0.13616379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18344"
                           xFract="0.80891251"
                           y3="1.64306"
                           yFract="0.37141415"
                           z3="12.4990"
                           zFract="0.74223973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57911"
                           xFract="0.50021586"
                           y3="3.42266"
                           yFract="0.77369188"
                           z3="14.64894"
                           zFract="0.86991161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69826"
                           xFract="0.90403584"
                           y3="1.59298"
                           yFract="0.36009369"
                           z3="8.25432"
                           zFract="0.49017395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19995"
                           xFract="0.95280094"
                           y3="2.88753"
                           yFract="0.6527264"
                           z3="10.40112"
                           zFract="0.61765937"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01543"
                           xFract="0.48492354"
                           y3="4.26368"
                           yFract="0.96380419"
                           z3="4.14258"
                           zFract="0.24600268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81387"
                           xFract="0.78883748"
                           y3="0.37351"
                           yFract="0.08443272"
                           z3="6.25367"
                           zFract="0.37136749"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.68685"
                           xFract="0.9831113"
                           y3="2.31237"
                           yFract="0.52271168"
                           z3="0.13371"
                           zFract="0.00794023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52729"
                           xFract="0.634493"
                           y3="1.23635"
                           yFract="0.27947728"
                           z3="2.11192"
                           zFract="0.12541411"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5943"
                           xFract="0.31764175"
                           y3="3.83972"
                           yFract="0.86796796"
                           z3="12.59743"
                           zFract="0.74808489"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3223"
                           xFract="0.98141018"
                           y3="1.19669"
                           yFract="0.27051254"
                           z3="14.8563"
                           zFract="0.88222546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14077"
                           xFract="0.41244328"
                           y3="3.89295"
                           yFract="0.8800007"
                           z3="8.60078"
                           zFract="0.51074811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12947"
                           xFract="0.49318642"
                           y3="0.67517"
                           yFract="0.15262254"
                           z3="10.53805"
                           zFract="0.62579081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23475"
                           xFract="0.48510432"
                           y3="2.15336"
                           yFract="0.48676696"
                           z3="4.2670"
                           zFract="0.25339122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.42908"
                           xFract="0.75366844"
                           y3="2.46087"
                           yFract="0.55627981"
                           z3="6.24486"
                           zFract="0.37084432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.88395"
                           xFract="0.9640986"
                           y3="0.07072"
                           yFract="0.01598732"
                           z3="0.04326"
                           zFract="0.00256895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01517"
                           xFract="0.59042871"
                           y3="3.46555"
                           yFract="0.78338725"
                           z3="2.01451"
                           zFract="0.11962952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4592"
                           xFract="0.26569558"
                           y3="1.55541"
                           yFract="0.35160028"
                           z3="12.62111"
                           zFract="0.7494911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.91801"
                           xFract="0.00929593"
                           y3="3.40433"
                           yFract="0.76954783"
                           z3="14.77223"
                           zFract="0.87723306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14647"
                           xFract="0.41151084"
                           y3="1.65514"
                           yFract="0.37414439"
                           z3="8.39658"
                           zFract="0.49862191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6953"
                           xFract="0.46002713"
                           y3="2.86584"
                           yFract="0.64782283"
                           z3="10.67138"
                           zFract="0.63370847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3s6;s4;s5s6s8;s3s5s6;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s4s12s17s25;s5s6s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.705">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61497"
                           xFract="0.9747727"
                           y3="4.09514"
                           yFract="0.92570632"
                           z3="4.15972"
                           zFract="0.24702052"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24118"
                           xFract="0.29274204"
                           y3="0.44028"
                           yFract="0.0995255"
                           z3="6.0825"
                           zFract="0.36120275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.0524"
                           xFract="0.47054118"
                           y3="2.34035"
                           yFract="0.52903598"
                           z3="16.80285"
                           zFract="0.99781925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1781"
                           xFract="0.11776226"
                           y3="1.35039"
                           yFract="0.30525541"
                           z3="2.27926"
                           zFract="0.13535141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88093"
                           xFract="0.79336381"
                           y3="3.7615"
                           yFract="0.85028689"
                           z3="12.70229"
                           zFract="0.75431189"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7323"
                           xFract="0.48302579"
                           y3="1.27319"
                           yFract="0.28780478"
                           z3="14.72667"
                           zFract="0.87452752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50431"
                           xFract="0.93614656"
                           y3="3.94506"
                           yFract="0.89178074"
                           z3="8.31654"
                           zFract="0.49386882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49757"
                           xFract="0.95094832"
                           y3="0.6236"
                           yFract="0.14096567"
                           z3="10.45865"
                           zFract="0.62107573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76015"
                           xFract="0.96751599"
                           y3="2.04743"
                           yFract="0.46282206"
                           z3="4.30326"
                           zFract="0.25554449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04982"
                           xFract="0.26492853"
                           y3="2.43027"
                           yFract="0.54936214"
                           z3="6.42064"
                           zFract="0.38128283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.29256"
                           xFract="0.44235115"
                           y3="4.42047"
                           yFract="0.99924648"
                           z3="16.80817"
                           zFract="0.99813517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47001"
                           xFract="0.11011738"
                           y3="3.5204"
                           yFract="0.79578554"
                           z3="2.28722"
                           zFract="0.13582411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18298"
                           xFract="0.8087343"
                           y3="1.64228"
                           yFract="0.37123784"
                           z3="12.51069"
                           zFract="0.74293393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57636"
                           xFract="0.50012848"
                           y3="3.42665"
                           yFract="0.77459382"
                           z3="14.65615"
                           zFract="0.87033977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69599"
                           xFract="0.90423005"
                           y3="1.59863"
                           yFract="0.36137087"
                           z3="8.23785"
                           zFract="0.4891959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20762"
                           xFract="0.95519875"
                           y3="2.89546"
                           yFract="0.65451898"
                           z3="10.40649"
                           zFract="0.61797826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02008"
                           xFract="0.48556598"
                           y3="4.26131"
                           yFract="0.96326845"
                           z3="4.15967"
                           zFract="0.24701755"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80822"
                           xFract="0.78840617"
                           y3="0.37948"
                           yFract="0.08578223"
                           z3="6.27074"
                           zFract="0.37238118"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.68087"
                           xFract="0.97980784"
                           y3="2.2935"
                           yFract="0.51844612"
                           z3="0.1340"
                           zFract="0.00795745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.52249"
                           xFract="0.63372738"
                           y3="1.23789"
                           yFract="0.27982539"
                           z3="2.11317"
                           zFract="0.12548834"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59281"
                           xFract="0.31779329"
                           y3="3.83848"
                           yFract="0.86768766"
                           z3="12.59251"
                           zFract="0.74779272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32048"
                           xFract="0.98242941"
                           y3="1.20886"
                           yFract="0.27326356"
                           z3="14.85869"
                           zFract="0.88236739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14118"
                           xFract="0.41178433"
                           y3="3.88783"
                           yFract="0.87884332"
                           z3="8.59349"
                           zFract="0.5103152"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12268"
                           xFract="0.49164582"
                           y3="0.6733"
                           yFract="0.15219983"
                           z3="10.53228"
                           zFract="0.62544817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24774"
                           xFract="0.48801803"
                           y3="2.15664"
                           yFract="0.4875084"
                           z3="4.26293"
                           zFract="0.25314953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4387"
                           xFract="0.75574723"
                           y3="2.4626"
                           yFract="0.55667088"
                           z3="6.26486"
                           zFract="0.372032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.87118"
                           xFract="0.96131725"
                           y3="0.06823"
                           yFract="0.01542446"
                           z3="0.03577"
                           zFract="0.00212416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01306"
                           xFract="0.58952511"
                           y3="3.46121"
                           yFract="0.78240619"
                           z3="2.01941"
                           zFract="0.1199205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45193"
                           xFract="0.26293302"
                           y3="1.54356"
                           yFract="0.34892159"
                           z3="12.60759"
                           zFract="0.74868823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.92313"
                           xFract="0.00788107"
                           y3="3.40068"
                           yFract="0.76872275"
                           z3="14.76602"
                           zFract="0.87686428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14332"
                           xFract="0.41095408"
                           y3="1.65567"
                           yFract="0.37426419"
                           z3="8.39893"
                           zFract="0.49876146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69587"
                           xFract="0.45996127"
                           y3="2.86427"
                           yFract="0.64746793"
                           z3="10.66417"
                           zFract="0.63328031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.706">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61406"
                           xFract="0.97633288"
                           y3="4.11052"
                           yFract="0.92918297"
                           z3="4.17158"
                           zFract="0.24772481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24469"
                           xFract="0.29409941"
                           y3="0.44621"
                           yFract="0.10086597"
                           z3="6.08393"
                           zFract="0.36128767"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06295"
                           xFract="0.47149207"
                           y3="2.33049"
                           yFract="0.52680713"
                           z3="16.79599"
                           zFract="0.99741188"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18104"
                           xFract="0.11860179"
                           y3="1.36291"
                           yFract="0.30808555"
                           z3="2.28751"
                           zFract="0.13584133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88014"
                           xFract="0.79196928"
                           y3="3.75053"
                           yFract="0.84780713"
                           z3="12.70929"
                           zFract="0.75472757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73875"
                           xFract="0.485881"
                           y3="1.28728"
                           yFract="0.29098982"
                           z3="14.72531"
                           zFract="0.87444676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51713"
                           xFract="0.9398419"
                           y3="3.95555"
                           yFract="0.894152"
                           z3="8.30103"
                           zFract="0.49294778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49543"
                           xFract="0.94878541"
                           y3="0.60817"
                           yFract="0.13747772"
                           z3="10.4562"
                           zFract="0.62093024"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.77625"
                           xFract="0.96991618"
                           y3="2.04078"
                           yFract="0.46131883"
                           z3="4.29954"
                           zFract="0.25532358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05283"
                           xFract="0.26472808"
                           y3="2.43371"
                           yFract="0.55013975"
                           z3="6.41006"
                           zFract="0.38065455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.29845"
                           xFract="0.44084432"
                           y3="4.41734"
                           yFract="0.99853894"
                           z3="16.80895"
                           zFract="0.99818149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47637"
                           xFract="0.10835918"
                           y3="3.51586"
                           yFract="0.79475927"
                           z3="2.27906"
                           zFract="0.13533954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18194"
                           xFract="0.80842559"
                           y3="1.64135"
                           yFract="0.37102761"
                           z3="12.52356"
                           zFract="0.7436982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5733"
                           xFract="0.50000528"
                           y3="3.43086"
                           yFract="0.77554548"
                           z3="14.66415"
                           zFract="0.87081484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69328"
                           xFract="0.90444662"
                           y3="1.60524"
                           yFract="0.36286506"
                           z3="8.22282"
                           zFract="0.48830336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21603"
                           xFract="0.95778663"
                           y3="2.90379"
                           yFract="0.65640198"
                           z3="10.41209"
                           zFract="0.61831081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02485"
                           xFract="0.48622964"
                           y3="4.25892"
                           yFract="0.96272819"
                           z3="4.17718"
                           zFract="0.24805736"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80224"
                           xFract="0.78773281"
                           y3="0.38388"
                           yFract="0.08677685"
                           z3="6.28736"
                           zFract="0.37336814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.67408"
                           xFract="0.97625539"
                           y3="2.27383"
                           yFract="0.51399972"
                           z3="0.13433"
                           zFract="0.00797704"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.51637"
                           xFract="0.63279265"
                           y3="1.24022"
                           yFract="0.28035209"
                           z3="2.11442"
                           zFract="0.12556257"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59236"
                           xFract="0.31775027"
                           y3="3.83732"
                           yFract="0.86742545"
                           z3="12.58764"
                           zFract="0.74750352"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31865"
                           xFract="0.98345911"
                           y3="1.22114"
                           yFract="0.27603946"
                           z3="14.86014"
                           zFract="0.8824535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14127"
                           xFract="0.41109308"
                           y3="3.88187"
                           yFract="0.87749607"
                           z3="8.58443"
                           zFract="0.50977718"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11414"
                           xFract="0.48984175"
                           y3="0.67213"
                           yFract="0.15193535"
                           z3="10.52677"
                           zFract="0.62512096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26014"
                           xFract="0.49068061"
                           y3="2.15872"
                           yFract="0.48797859"
                           z3="4.2576"
                           zFract="0.25283302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44915"
                           xFract="0.75816144"
                           y3="2.46586"
                           yFract="0.5574078"
                           z3="6.28627"
                           zFract="0.37330341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.8584"
                           xFract="0.95850795"
                           y3="0.06551"
                           yFract="0.0148096"
                           z3="0.02893"
                           zFract="0.00171798"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01197"
                           xFract="0.58885511"
                           y3="3.45717"
                           yFract="0.78149295"
                           z3="2.02502"
                           zFract="0.12025364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44563"
                           xFract="0.26030158"
                           y3="1.53119"
                           yFract="0.34612535"
                           z3="12.5944"
                           zFract="0.74790495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.92861"
                           xFract="0.00641382"
                           y3="3.39719"
                           yFract="0.76793383"
                           z3="14.75974"
                           zFract="0.87649135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14048"
                           xFract="0.41050888"
                           y3="1.65665"
                           yFract="0.37448572"
                           z3="8.40181"
                           zFract="0.49893249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69662"
                           xFract="0.459899"
                           y3="2.86242"
                           yFract="0.64704974"
                           z3="10.65605"
                           zFract="0.63279812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.707">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61157"
                           xFract="0.9778098"
                           y3="4.1279"
                           yFract="0.93311172"
                           z3="4.18468"
                           zFract="0.24850274"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24828"
                           xFract="0.29530065"
                           y3="0.45062"
                           yFract="0.10186285"
                           z3="6.08692"
                           zFract="0.36146522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07391"
                           xFract="0.4723842"
                           y3="2.3194"
                           yFract="0.52430024"
                           z3="16.78923"
                           zFract="0.99701044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18324"
                           xFract="0.11951385"
                           y3="1.37479"
                           yFract="0.31077102"
                           z3="2.29504"
                           zFract="0.13628849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87977"
                           xFract="0.79065809"
                           y3="3.73957"
                           yFract="0.84532962"
                           z3="12.71559"
                           zFract="0.75510169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74595"
                           xFract="0.48881973"
                           y3="1.30081"
                           yFract="0.29404828"
                           z3="14.72333"
                           zFract="0.87432918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52963"
                           xFract="0.94340904"
                           y3="3.96546"
                           yFract="0.89639216"
                           z3="8.28501"
                           zFract="0.49199644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49407"
                           xFract="0.94682266"
                           y3="0.59316"
                           yFract="0.13408472"
                           z3="10.45382"
                           zFract="0.6207889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.79323"
                           xFract="0.97239484"
                           y3="2.0333"
                           yFract="0.45962798"
                           z3="4.29576"
                           zFract="0.25509911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05601"
                           xFract="0.26472493"
                           y3="2.43919"
                           yFract="0.5513785"
                           z3="6.3989"
                           zFract="0.37999182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3042"
                           xFract="0.43943272"
                           y3="4.41481"
                           yFract="0.99796703"
                           z3="16.80982"
                           zFract="0.99823316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48242"
                           xFract="0.10666619"
                           y3="3.51136"
                           yFract="0.79374204"
                           z3="2.26875"
                           zFract="0.13472729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18028"
                           xFract="0.80797064"
                           y3="1.6402"
                           yFract="0.37076765"
                           z3="12.53746"
                           zFract="0.74452363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5699"
                           xFract="0.4998449"
                           y3="3.43533"
                           yFract="0.77655593"
                           z3="14.67286"
                           zFract="0.87133207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69019"
                           xFract="0.90469957"
                           y3="1.61283"
                           yFract="0.36458078"
                           z3="8.20966"
                           zFract="0.48752187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22513"
                           xFract="0.96053671"
                           y3="2.91236"
                           yFract="0.65833923"
                           z3="10.41785"
                           zFract="0.61865286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0297"
                           xFract="0.48690671"
                           y3="4.25651"
                           yFract="0.96218342"
                           z3="4.19488"
                           zFract="0.24910846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79601"
                           xFract="0.78681271"
                           y3="0.38653"
                           yFract="0.08737588"
                           z3="6.30325"
                           zFract="0.37431175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.66656"
                           xFract="0.97249674"
                           y3="2.2536"
                           yFract="0.50942673"
                           z3="0.13467"
                           zFract="0.00799723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50894"
                           xFract="0.63167833"
                           y3="1.24323"
                           yFract="0.2810325"
                           z3="2.11569"
                           zFract="0.12563798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59289"
                           xFract="0.3175188"
                           y3="3.83619"
                           yFract="0.86717001"
                           z3="12.58287"
                           zFract="0.74722026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3169"
                           xFract="0.9845056"
                           y3="1.23343"
                           yFract="0.27881761"
                           z3="14.86058"
                           zFract="0.88247963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14098"
                           xFract="0.41039371"
                           y3="3.87518"
                           yFract="0.87598379"
                           z3="8.57368"
                           zFract="0.5091388"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1040"
                           xFract="0.48780922"
                           y3="0.67171"
                           yFract="0.1518404"
                           z3="10.52157"
                           zFract="0.62481216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27203"
                           xFract="0.49310658"
                           y3="2.15959"
                           yFract="0.48817526"
                           z3="4.25118"
                           zFract="0.25245177"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46025"
                           xFract="0.76087921"
                           y3="2.47068"
                           yFract="0.55849736"
                           z3="6.30867"
                           zFract="0.37463361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.84572"
                           xFract="0.95568545"
                           y3="0.0625"
                           yFract="0.01412918"
                           z3="0.02281"
                           zFract="0.00135455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01191"
                           xFract="0.58843308"
                           y3="3.45354"
                           yFract="0.78067239"
                           z3="2.03127"
                           zFract="0.12062479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4404"
                           xFract="0.25782988"
                           y3="1.51838"
                           yFract="0.34322965"
                           z3="12.58164"
                           zFract="0.74714721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.93436"
                           xFract="0.00492876"
                           y3="3.39401"
                           yFract="0.76721499"
                           z3="14.75348"
                           zFract="0.87611961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13801"
                           xFract="0.41019487"
                           y3="1.65815"
                           yFract="0.3748248"
                           z3="8.40519"
                           zFract="0.49913321"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69754"
                           xFract="0.4598361"
                           y3="2.86027"
                           yFract="0.64656373"
                           z3="10.64706"
                           zFract="0.63226425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s7s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.708">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.6077"
                           xFract="0.97920645"
                           y3="4.14696"
                           yFract="0.93742022"
                           z3="4.19873"
                           zFract="0.24933708"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25191"
                           xFract="0.2963447"
                           y3="0.45357"
                           yFract="0.1025297"
                           z3="6.09153"
                           zFract="0.36173898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.08508"
                           xFract="0.47319425"
                           y3="2.30722"
                           yFract="0.52154695"
                           z3="16.78277"
                           zFract="0.99662682"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18468"
                           xFract="0.12047861"
                           y3="1.38582"
                           yFract="0.31326435"
                           z3="2.3017"
                           zFract="0.13668399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87973"
                           xFract="0.78942167"
                           y3="3.7287"
                           yFract="0.84287246"
                           z3="12.72108"
                           zFract="0.75542771"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75381"
                           xFract="0.49180403"
                           y3="1.3136"
                           yFract="0.29693946"
                           z3="14.72066"
                           zFract="0.87417063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54168"
                           xFract="0.94681688"
                           y3="3.97474"
                           yFract="0.89848991"
                           z3="8.26873"
                           zFract="0.49102967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49339"
                           xFract="0.94505972"
                           y3="0.57874"
                           yFract="0.13082508"
                           z3="10.45146"
                           zFract="0.62064876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.81075"
                           xFract="0.97491253"
                           y3="2.02523"
                           yFract="0.45780376"
                           z3="4.29208"
                           zFract="0.25488057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05923"
                           xFract="0.26494112"
                           y3="2.44668"
                           yFract="0.55307161"
                           z3="6.38724"
                           zFract="0.37929941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30982"
                           xFract="0.43810082"
                           y3="4.41276"
                           yFract="0.99750363"
                           z3="16.81079"
                           zFract="0.99829076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48823"
                           xFract="0.10504279"
                           y3="3.50706"
                           yFract="0.79277003"
                           z3="2.25658"
                           zFract="0.13400459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1780"
                           xFract="0.80736606"
                           y3="1.6388"
                           yFract="0.37045118"
                           z3="12.55217"
                           zFract="0.74539717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56614"
                           xFract="0.49965021"
                           y3="3.44012"
                           yFract="0.7776387"
                           z3="14.6822"
                           zFract="0.87188672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68677"
                           xFract="0.90499303"
                           y3="1.62135"
                           yFract="0.36650672"
                           z3="8.19882"
                           zFract="0.48687814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23483"
                           xFract="0.96341104"
                           y3="2.92099"
                           yFract="0.66029004"
                           z3="10.4237"
                           zFract="0.61900026"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03456"
                           xFract="0.48758122"
                           y3="4.25406"
                           yFract="0.96162959"
                           z3="4.21255"
                           zFract="0.25015777"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78958"
                           xFract="0.78563984"
                           y3="0.38729"
                           yFract="0.08754768"
                           z3="6.31815"
                           zFract="0.37519657"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.6584"
                           xFract="0.96857777"
                           y3="2.23306"
                           yFract="0.50478367"
                           z3="0.13503"
                           zFract="0.00801861"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.50025"
                           xFract="0.63038063"
                           y3="1.2468"
                           yFract="0.28183949"
                           z3="2.11705"
                           zFract="0.12571875"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59437"
                           xFract="0.31710135"
                           y3="3.83506"
                           yFract="0.86691457"
                           z3="12.57828"
                           zFract="0.74694768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31536"
                           xFract="0.9855785"
                           y3="1.24559"
                           yFract="0.28156637"
                           z3="14.85994"
                           zFract="0.88244162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14024"
                           xFract="0.40971124"
                           y3="3.86786"
                           yFract="0.87432911"
                           z3="8.56131"
                           zFract="0.50840422"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09242"
                           xFract="0.48558634"
                           y3="0.6721"
                           yFract="0.15192856"
                           z3="10.51672"
                           zFract="0.62452415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28349"
                           xFract="0.49531501"
                           y3="2.15928"
                           yFract="0.48810518"
                           z3="4.24384"
                           zFract="0.25201589"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47177"
                           xFract="0.76385326"
                           y3="2.47704"
                           yFract="0.55993504"
                           z3="6.33152"
                           zFract="0.37599053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.83327"
                           xFract="0.95287293"
                           y3="0.05918"
                           yFract="0.0133787"
                           z3="0.01746"
                           zFract="0.00103684"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01287"
                           xFract="0.58826951"
                           y3="3.45043"
                           yFract="0.77996938"
                           z3="2.03805"
                           zFract="0.12102742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4363"
                           xFract="0.2555387"
                           y3="1.50521"
                           yFract="0.34025258"
                           z3="12.56941"
                           zFract="0.74642095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.94029"
                           xFract="0.00345818"
                           y3="3.39127"
                           yFract="0.76659562"
                           z3="14.74734"
                           zFract="0.87575499"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13592"
                           xFract="0.41001969"
                           y3="1.66022"
                           yFract="0.37529272"
                           z3="8.40898"
                           zFract="0.49935827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69862"
                           xFract="0.45976948"
                           y3="2.85781"
                           yFract="0.64600765"
                           z3="10.63731"
                           zFract="0.63168526"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
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                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s9s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.709">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.60268"
                           xFract="0.98052716"
                           y3="4.16734"
                           yFract="0.94202712"
                           z3="4.21345"
                           zFract="0.25021122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25556"
                           xFract="0.29724234"
                           y3="0.45519"
                           yFract="0.1028959"
                           z3="6.09779"
                           zFract="0.36211073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.09626"
                           xFract="0.47390001"
                           y3="2.2941"
                           yFract="0.51858118"
                           z3="16.77679"
                           zFract="0.9962717"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18534"
                           xFract="0.12147627"
                           y3="1.39579"
                           yFract="0.31551807"
                           z3="2.30729"
                           zFract="0.13701595"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87994"
                           xFract="0.78824889"
                           y3="3.71796"
                           yFract="0.84044468"
                           z3="12.72569"
                           zFract="0.75570147"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7622"
                           xFract="0.49478811"
                           y3="1.32547"
                           yFract="0.29962267"
                           z3="14.71724"
                           zFract="0.87396753"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55318"
                           xFract="0.95004019"
                           y3="3.98334"
                           yFract="0.90043394"
                           z3="8.25247"
                           zFract="0.49006409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49327"
                           xFract="0.9434923"
                           y3="0.56508"
                           yFract="0.12773724"
                           z3="10.44911"
                           zFract="0.62050921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.82849"
                           xFract="0.97743146"
                           y3="2.01679"
                           yFract="0.4558959"
                           z3="4.28861"
                           zFract="0.25467451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06233"
                           xFract="0.26539782"
                           y3="2.45609"
                           yFract="0.55519874"
                           z3="6.37516"
                           zFract="0.37858205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31536"
                           xFract="0.43682527"
                           y3="4.41107"
                           yFract="0.9971216"
                           z3="16.81188"
                           zFract="0.99835549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49386"
                           xFract="0.10349532"
                           y3="3.50312"
                           yFract="0.79187939"
                           z3="2.2429"
                           zFract="0.13319221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17509"
                           xFract="0.80660424"
                           y3="1.6371"
                           yFract="0.3700669"
                           z3="12.5675"
                           zFract="0.74630753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56202"
                           xFract="0.49942461"
                           y3="3.44526"
                           yFract="0.7788006"
                           z3="14.69204"
                           zFract="0.87247106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68314"
                           xFract="0.9053471"
                           y3="1.63077"
                           yFract="0.36863611"
                           z3="8.19069"
                           zFract="0.48639535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24506"
                           xFract="0.96637329"
                           y3="2.92948"
                           yFract="0.6622092"
                           z3="10.42958"
                           zFract="0.61934944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03938"
                           xFract="0.48824337"
                           y3="4.25157"
                           yFract="0.96106673"
                           z3="4.22995"
                           zFract="0.25119105"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78305"
                           xFract="0.78422474"
                           y3="0.38608"
                           yFract="0.08727416"
                           z3="6.3318"
                           zFract="0.37600716"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64971"
                           xFract="0.96454938"
                           y3="2.21247"
                           yFract="0.5001293"
                           z3="0.13539"
                           zFract="0.00803999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.49039"
                           xFract="0.62890136"
                           y3="1.25079"
                           yFract="0.28274143"
                           z3="2.11853"
                           zFract="0.12580663"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59671"
                           xFract="0.31651215"
                           y3="3.8339"
                           yFract="0.86665235"
                           z3="12.57391"
                           zFract="0.74668818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31412"
                           xFract="0.98667849"
                           y3="1.25747"
                           yFract="0.28425185"
                           z3="14.8582"
                           zFract="0.88233829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1390"
                           xFract="0.40907578"
                           y3="3.86009"
                           yFract="0.8725727"
                           z3="8.54749"
                           zFract="0.50758354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07962"
                           xFract="0.48321392"
                           y3="0.67328"
                           yFract="0.1521953"
                           z3="10.51224"
                           zFract="0.62425811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29462"
                           xFract="0.49732885"
                           y3="2.15782"
                           yFract="0.48777515"
                           z3="4.2358"
                           zFract="0.25153845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.48348"
                           xFract="0.76703065"
                           y3="2.48487"
                           yFract="0.56170502"
                           z3="6.35431"
                           zFract="0.37734389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.82117"
                           xFract="0.95008711"
                           y3="0.05549"
                           yFract="0.01254457"
                           z3="0.01291"
                           zFract="0.00076665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01481"
                           xFract="0.5883656"
                           y3="3.44792"
                           yFract="0.77940199"
                           z3="2.04523"
                           zFract="0.12145379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43335"
                           xFract="0.25344666"
                           y3="1.49181"
                           yFract="0.33722351"
                           z3="12.55776"
                           zFract="0.74572913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.94631"
                           xFract="0.00203668"
                           y3="3.38912"
                           yFract="0.76610961"
                           z3="14.74144"
                           zFract="0.87540462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13422"
                           xFract="0.4099898"
                           y3="1.6629"
                           yFract="0.37589853"
                           z3="8.41311"
                           zFract="0.49960353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69985"
                           xFract="0.45970171"
                           y3="2.85508"
                           yFract="0.64539053"
                           z3="10.62691"
                           zFract="0.63106767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.710">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.59671"
                           xFract="0.98176701"
                           y3="4.18865"
                           yFract="0.94684424"
                           z3="4.2285"
                           zFract="0.25110494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2592"
                           xFract="0.29800127"
                           y3="0.4556"
                           yFract="0.10298859"
                           z3="6.10572"
                           zFract="0.36258164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.10723"
                           xFract="0.47447876"
                           y3="2.28022"
                           yFract="0.51544361"
                           z3="16.77149"
                           zFract="0.99595697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18522"
                           xFract="0.1224876"
                           y3="1.40453"
                           yFract="0.31749374"
                           z3="2.31166"
                           zFract="0.13727545"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88027"
                           xFract="0.78712221"
                           y3="3.70742"
                           yFract="0.83806212"
                           z3="12.72931"
                           zFract="0.75591644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77099"
                           xFract="0.49772616"
                           y3="1.33624"
                           yFract="0.30205723"
                           z3="14.71305"
                           zFract="0.87371871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5640"
                           xFract="0.95305239"
                           y3="3.99125"
                           yFract="0.90222199"
                           z3="8.23655"
                           zFract="0.4891187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4936"
                           xFract="0.94211697"
                           y3="0.55234"
                           yFract="0.12485736"
                           z3="10.44674"
                           zFract="0.62036847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.84608"
                           xFract="0.97990747"
                           y3="2.00823"
                           yFract="0.45396092"
                           z3="4.28548"
                           zFract="0.25448864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06519"
                           xFract="0.26610042"
                           y3="2.46726"
                           yFract="0.55772372"
                           z3="6.36276"
                           zFract="0.37784569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32084"
                           xFract="0.43558747"
                           y3="4.40961"
                           yFract="0.99679157"
                           z3="16.81311"
                           zFract="0.99842853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49937"
                           xFract="0.10202785"
                           y3="3.49968"
                           yFract="0.79110178"
                           z3="2.22808"
                           zFract="0.13231214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17159"
                           xFract="0.80568849"
                           y3="1.63506"
                           yFract="0.36960575"
                           z3="12.58321"
                           zFract="0.74724045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55756"
                           xFract="0.49917314"
                           y3="3.45076"
                           yFract="0.78004387"
                           z3="14.70226"
                           zFract="0.87307796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67942"
                           xFract="0.90577284"
                           y3="1.64098"
                           yFract="0.37094408"
                           z3="8.18561"
                           zFract="0.48609368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.25572"
                           xFract="0.96938582"
                           y3="2.93767"
                           yFract="0.66406056"
                           z3="10.43543"
                           zFract="0.61969683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04407"
                           xFract="0.4888733"
                           y3="4.24902"
                           yFract="0.96049031"
                           z3="4.24684"
                           zFract="0.25219404"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7765"
                           xFract="0.78258306"
                           y3="0.3829"
                           yFract="0.08655532"
                           z3="6.34401"
                           zFract="0.37673224"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.64062"
                           xFract="0.9604653"
                           y3="2.19208"
                           yFract="0.49552014"
                           z3="0.13575"
                           zFract="0.00806137"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.47947"
                           xFract="0.62724622"
                           y3="1.25506"
                           yFract="0.28370666"
                           z3="2.12015"
                           zFract="0.12590284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59982"
                           xFract="0.31576091"
                           y3="3.83264"
                           yFract="0.86636753"
                           z3="12.56982"
                           zFract="0.7464453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3133"
                           xFract="0.98781437"
                           y3="1.26894"
                           yFract="0.28684464"
                           z3="14.85535"
                           zFract="0.88216905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13722"
                           xFract="0.40851213"
                           y3="3.85202"
                           yFract="0.87074848"
                           z3="8.5324"
                           zFract="0.50668743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06583"
                           xFract="0.48073812"
                           y3="0.67526"
                           yFract="0.15264287"
                           z3="10.50812"
                           zFract="0.62401345"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30548"
                           xFract="0.49916778"
                           y3="2.15528"
                           yFract="0.48720099"
                           z3="4.22726"
                           zFract="0.25103131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4951"
                           xFract="0.77034414"
                           y3="2.49406"
                           yFract="0.56378242"
                           z3="6.37645"
                           zFract="0.37865865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.80956"
                           xFract="0.94735427"
                           y3="0.05142"
                           yFract="0.01162454"
                           z3="0.00919"
                           zFract="0.00054574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.01769"
                           xFract="0.58872822"
                           y3="3.44614"
                           yFract="0.77899962"
                           z3="2.05271"
                           zFract="0.12189798"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43159"
                           xFract="0.25157401"
                           y3="1.47829"
                           yFract="0.33416731"
                           z3="12.54679"
                           zFract="0.74507769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.95232"
                           xFract="0.00069963"
                           y3="3.3877"
                           yFract="0.76578862"
                           z3="14.73589"
                           zFract="0.87507504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13295"
                           xFract="0.41011529"
                           y3="1.66621"
                           yFract="0.37664676"
                           z3="8.41749"
                           zFract="0.49986363"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7012"
                           xFract="0.45962692"
                           y3="2.85208"
                           yFract="0.64471239"
                           z3="10.61598"
                           zFract="0.6304186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s8s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s14s21;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.711">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.59002"
                           xFract="0.98292808"
                           y3="4.21051"
                           yFract="0.95178569"
                           z3="4.24358"
                           zFract="0.25200045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2628"
                           xFract="0.29863595"
                           y3="0.45498"
                           yFract="0.10284844"
                           z3="6.11529"
                           zFract="0.36314995"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.11777"
                           xFract="0.47490891"
                           y3="2.26577"
                           yFract="0.5121772"
                           z3="16.76703"
                           zFract="0.99569212"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18434"
                           xFract="0.12349061"
                           y3="1.41188"
                           yFract="0.31915521"
                           z3="2.31463"
                           zFract="0.13745182"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8806"
                           xFract="0.78602492"
                           y3="3.69714"
                           yFract="0.83573832"
                           z3="12.73191"
                           zFract="0.75607084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78003"
                           xFract="0.500573"
                           y3="1.34577"
                           yFract="0.30421149"
                           z3="14.70807"
                           zFract="0.87342298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57406"
                           xFract="0.95584122"
                           y3="3.9985"
                           yFract="0.90386086"
                           z3="8.22127"
                           zFract="0.48821131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49424"
                           xFract="0.94092212"
                           y3="0.54066"
                           yFract="0.1222171"
                           z3="10.44433"
                           zFract="0.62022535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86321"
                           xFract="0.98230586"
                           y3="1.99978"
                           yFract="0.4520508"
                           z3="4.28278"
                           zFract="0.2543283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06767"
                           xFract="0.26705599"
                           y3="2.48001"
                           yFract="0.56060585"
                           z3="6.35017"
                           zFract="0.37709804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32627"
                           xFract="0.43437075"
                           y3="4.40825"
                           yFract="0.99648414"
                           z3="16.81451"
                           zFract="0.99851167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5048"
                           xFract="0.10064611"
                           y3="3.49686"
                           yFract="0.79046432"
                           z3="2.21247"
                           zFract="0.13138516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16756"
                           xFract="0.80462717"
                           y3="1.63265"
                           yFract="0.36906097"
                           z3="12.59906"
                           zFract="0.74818168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55281"
                           xFract="0.49890897"
                           y3="3.45665"
                           yFract="0.78137531"
                           z3="14.71273"
                           zFract="0.87369971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67577"
                           xFract="0.90628462"
                           y3="1.65183"
                           yFract="0.37339672"
                           z3="8.18385"
                           zFract="0.48598917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.26668"
                           xFract="0.97240057"
                           y3="2.94536"
                           yFract="0.66579888"
                           z3="10.44118"
                           zFract="0.62003829"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04857"
                           xFract="0.48945924"
                           y3="4.24641"
                           yFract="0.95990032"
                           z3="4.26299"
                           zFract="0.25315309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7700"
                           xFract="0.78073529"
                           y3="0.37781"
                           yFract="0.08540472"
                           z3="6.35465"
                           zFract="0.37736408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.63124"
                           xFract="0.95637644"
                           y3="2.17215"
                           yFract="0.49101496"
                           z3="0.13607"
                           zFract="0.00808037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.46761"
                           xFract="0.62542629"
                           y3="1.2595"
                           yFract="0.28471032"
                           z3="2.12195"
                           zFract="0.12600973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6036"
                           xFract="0.31486381"
                           y3="3.83125"
                           yFract="0.86605332"
                           z3="12.56608"
                           zFract="0.7462232"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3130"
                           xFract="0.98898987"
                           y3="1.27986"
                           yFract="0.2893131"
                           z3="14.85141"
                           zFract="0.88193508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13487"
                           xFract="0.40805102"
                           y3="3.84387"
                           yFract="0.86890617"
                           z3="8.51625"
                           zFract="0.50572838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05133"
                           xFract="0.47820696"
                           y3="0.67798"
                           yFract="0.15325772"
                           z3="10.50436"
                           zFract="0.62379017"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31616"
                           xFract="0.50085844"
                           y3="2.15174"
                           yFract="0.48640078"
                           z3="4.21846"
                           zFract="0.25050873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50635"
                           xFract="0.77372195"
                           y3="2.50446"
                           yFract="0.56613334"
                           z3="6.3974"
                           zFract="0.37990275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.79854"
                           xFract="0.94468833"
                           y3="0.04692"
                           yFract="0.01060732"
                           z3="0.00628"
                           zFract="0.00037293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02144"
                           xFract="0.5893527"
                           y3="3.44517"
                           yFract="0.77878036"
                           z3="2.06036"
                           zFract="0.12235227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43099"
                           xFract="0.24993072"
                           y3="1.46479"
                           yFract="0.33111564"
                           z3="12.53653"
                           zFract="0.74446841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14995"
                           xFract="0.99947778"
                           y3="3.38711"
                           yFract="0.76565637"
                           z3="14.7308"
                           zFract="0.87477278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1321"
                           xFract="0.41039421"
                           y3="1.67015"
                           yFract="0.37753739"
                           z3="8.42202"
                           zFract="0.50013264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70266"
                           xFract="0.4595488"
                           y3="2.84886"
                           yFract="0.64398451"
                           z3="10.60468"
                           zFract="0.62974756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s12;s2s9s15;;s4s9s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.712">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.58282"
                           xFract="0.98400512"
                           y3="4.23251"
                           yFract="0.95675878"
                           z3="4.25841"
                           zFract="0.25288112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26635"
                           xFract="0.29916702"
                           y3="0.45353"
                           yFract="0.10252066"
                           z3="6.12646"
                           zFract="0.36381326"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.12768"
                           xFract="0.47517052"
                           y3="2.25092"
                           yFract="0.50882036"
                           z3="16.76354"
                           zFract="0.99548487"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18273"
                           xFract="0.12446585"
                           y3="1.41772"
                           yFract="0.32047534"
                           z3="2.31607"
                           zFract="0.13753734"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88082"
                           xFract="0.78494225"
                           y3="3.68718"
                           yFract="0.83348687"
                           z3="12.73342"
                           zFract="0.75616051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78916"
                           xFract="0.50328262"
                           y3="1.35393"
                           yFract="0.30605606"
                           z3="14.70233"
                           zFract="0.87308212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58325"
                           xFract="0.95839078"
                           y3="4.00514"
                           yFract="0.90536183"
                           z3="8.20698"
                           zFract="0.48736272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49507"
                           xFract="0.93989897"
                           y3="0.53017"
                           yFract="0.11984584"
                           z3="10.44186"
                           zFract="0.62007867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87953"
                           xFract="0.98458411"
                           y3="1.99167"
                           yFract="0.45021754"
                           z3="4.28062"
                           zFract="0.25420003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06969"
                           xFract="0.26824855"
                           y3="2.49406"
                           yFract="0.56378185"
                           z3="6.33751"
                           zFract="0.37634624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33166"
                           xFract="0.43315847"
                           y3="4.40686"
                           yFract="0.99616993"
                           z3="16.81609"
                           zFract="0.99860549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51019"
                           xFract="0.09935246"
                           y3="3.49475"
                           yFract="0.78998735"
                           z3="2.19642"
                           zFract="0.13043205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16308"
                           xFract="0.80343141"
                           y3="1.62983"
                           yFract="0.36842351"
                           z3="12.6148"
                           zFract="0.74911639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5478"
                           xFract="0.49863573"
                           y3="3.46291"
                           yFract="0.78279038"
                           z3="14.7233"
                           zFract="0.8743274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67234"
                           xFract="0.90689033"
                           y3="1.66313"
                           yFract="0.37595108"
                           z3="8.18555"
                           zFract="0.48609012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.27784"
                           xFract="0.97537987"
                           y3="2.95239"
                           yFract="0.66738801"
                           z3="10.4468"
                           zFract="0.62037203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05278"
                           xFract="0.4899805"
                           y3="4.24373"
                           yFract="0.9592945"
                           z3="4.27821"
                           zFract="0.25405692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76365"
                           xFract="0.77871909"
                           y3="0.37097"
                           yFract="0.08385854"
                           z3="6.36364"
                           zFract="0.37789795"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.62171"
                           xFract="0.9523362"
                           y3="2.15291"
                           yFract="0.48666576"
                           z3="0.13633"
                           zFract="0.00809581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.45498"
                           xFract="0.62345674"
                           y3="1.26395"
                           yFract="0.28571624"
                           z3="2.12393"
                           zFract="0.12612731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60791"
                           xFract="0.31384149"
                           y3="3.82967"
                           yFract="0.86569616"
                           z3="12.56273"
                           zFract="0.74602426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31333"
                           xFract="0.99021298"
                           y3="1.29011"
                           yFract="0.29163011"
                           z3="14.84646"
                           zFract="0.88164112"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13193"
                           xFract="0.40771559"
                           y3="3.83581"
                           yFract="0.86708421"
                           z3="8.49927"
                           zFract="0.50472005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03638"
                           xFract="0.47566456"
                           y3="0.68138"
                           yFract="0.15402629"
                           z3="10.50095"
                           zFract="0.62358767"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3267"
                           xFract="0.5024177"
                           y3="2.14728"
                           yFract="0.4853926"
                           z3="4.20962"
                           zFract="0.24998377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51697"
                           xFract="0.77708946"
                           y3="2.51586"
                           yFract="0.56871031"
                           z3="6.41661"
                           zFract="0.38104351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.78821"
                           xFract="0.94210661"
                           y3="0.04197"
                           yFract="0.00948837"
                           z3="0.00416"
                           zFract="0.00024704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02597"
                           xFract="0.5902316"
                           y3="3.4451"
                           yFract="0.77876453"
                           z3="2.06806"
                           zFract="0.12280953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43152"
                           xFract="0.24852898"
                           y3="1.45147"
                           yFract="0.32810466"
                           z3="12.52705"
                           zFract="0.74390545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14424"
                           xFract="0.99840066"
                           y3="3.38747"
                           yFract="0.76573775"
                           z3="14.72628"
                           zFract="0.87450436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13167"
                           xFract="0.41082316"
                           y3="1.67469"
                           yFract="0.37856366"
                           z3="8.42658"
                           zFract="0.50040343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70418"
                           xFract="0.45946547"
                           y3="2.84549"
                           yFract="0.64322272"
                           z3="10.59315"
                           zFract="0.62906287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1;s2s9s15;;s4s9s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.713">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57533"
                           xFract="0.98500166"
                           y3="4.2543"
                           yFract="0.96168441"
                           z3="4.27275"
                           zFract="0.25373268"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26982"
                           xFract="0.29960897"
                           y3="0.45143"
                           yFract="0.10204596"
                           z3="6.13912"
                           zFract="0.36456507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.13676"
                           xFract="0.47524703"
                           y3="2.23587"
                           yFract="0.50541831"
                           z3="16.76113"
                           zFract="0.99534175"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18046"
                           xFract="0.1253906"
                           y3="1.42197"
                           yFract="0.32143605"
                           z3="2.31585"
                           zFract="0.13752427"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88079"
                           xFract="0.78385473"
                           y3="3.67761"
                           yFract="0.83132357"
                           z3="12.73382"
                           zFract="0.75618426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79821"
                           xFract="0.50581382"
                           y3="1.36065"
                           yFract="0.30757511"
                           z3="14.69585"
                           zFract="0.87269731"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5915"
                           xFract="0.96069642"
                           y3="4.01125"
                           yFract="0.906743"
                           z3="8.19399"
                           zFract="0.48659132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49596"
                           xFract="0.93903224"
                           y3="0.52096"
                           yFract="0.11776392"
                           z3="10.43932"
                           zFract="0.61992784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.89476"
                           xFract="0.98671"
                           y3="1.9841"
                           yFract="0.44850635"
                           z3="4.27904"
                           zFract="0.25410621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07115"
                           xFract="0.26966941"
                           y3="2.50916"
                           yFract="0.5671952"
                           z3="6.32492"
                           zFract="0.3755986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33702"
                           xFract="0.43193624"
                           y3="4.40533"
                           yFract="0.99582407"
                           z3="16.81788"
                           zFract="0.99871179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51552"
                           xFract="0.09815984"
                           y3="3.49343"
                           yFract="0.78968896"
                           z3="2.18022"
                           zFract="0.12947003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15827"
                           xFract="0.80212358"
                           y3="1.62659"
                           yFract="0.36769111"
                           z3="12.63019"
                           zFract="0.7500303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54261"
                           xFract="0.49836567"
                           y3="3.46951"
                           yFract="0.7842823"
                           z3="14.73386"
                           zFract="0.87495449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66927"
                           xFract="0.90759364"
                           y3="1.67467"
                           yFract="0.3785597"
                           z3="8.19074"
                           zFract="0.48639832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.28909"
                           xFract="0.97828637"
                           y3="2.95862"
                           yFract="0.66879631"
                           z3="10.45223"
                           zFract="0.62069448"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05664"
                           xFract="0.49042647"
                           y3="4.24099"
                           yFract="0.95867513"
                           z3="4.2923"
                           zFract="0.25489364"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7575"
                           xFract="0.77657025"
                           y3="0.36261"
                           yFract="0.08196876"
                           z3="6.37102"
                           zFract="0.3783362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.61216"
                           xFract="0.94839263"
                           y3="2.13456"
                           yFract="0.48251775"
                           z3="0.1365"
                           zFract="0.00810591"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.44176"
                           xFract="0.62136039"
                           y3="1.2683"
                           yFract="0.28669955"
                           z3="2.1261"
                           zFract="0.12625617"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61265"
                           xFract="0.31270899"
                           y3="3.82786"
                           yFract="0.86528701"
                           z3="12.5598"
                           zFract="0.74585027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31438"
                           xFract="0.99148888"
                           y3="1.29958"
                           yFract="0.2937708"
                           z3="14.84055"
                           zFract="0.88129017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12842"
                           xFract="0.40752452"
                           y3="3.82804"
                           yFract="0.86532781"
                           z3="8.48169"
                           zFract="0.50367608"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02125"
                           xFract="0.47315587"
                           y3="0.68539"
                           yFract="0.15493275"
                           z3="10.49786"
                           zFract="0.62340417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33716"
                           xFract="0.50387202"
                           y3="2.14203"
                           yFract="0.48420584"
                           z3="4.20095"
                           zFract="0.24946892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52675"
                           xFract="0.78038182"
                           y3="2.52805"
                           yFract="0.57146586"
                           z3="6.43359"
                           zFract="0.38205185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.77867"
                           xFract="0.93962981"
                           y3="0.03658"
                           yFract="0.00826996"
                           z3="0.00278"
                           zFract="0.00016509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0312"
                           xFract="0.59135491"
                           y3="3.44598"
                           yFract="0.77896346"
                           z3="2.07572"
                           zFract="0.12326441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43309"
                           xFract="0.24736587"
                           y3="1.43846"
                           yFract="0.32516375"
                           z3="12.51837"
                           zFract="0.74338999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13881"
                           xFract="0.99749589"
                           y3="3.38887"
                           yFract="0.76605422"
                           z3="14.72241"
                           zFract="0.87427455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13166"
                           xFract="0.41139989"
                           y3="1.67981"
                           yFract="0.37972103"
                           z3="8.43105"
                           zFract="0.50066887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70573"
                           xFract="0.4593767"
                           y3="2.84202"
                           yFract="0.64243833"
                           z3="10.58155"
                           zFract="0.62837401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.714">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56774"
                           xFract="0.98591646"
                           y3="4.27554"
                           yFract="0.9664857"
                           z3="4.28637"
                           zFract="0.25454149"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2732"
                           xFract="0.29998358"
                           y3="0.44889"
                           yFract="0.10147179"
                           z3="6.15317"
                           zFract="0.36539941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.14483"
                           xFract="0.47512244"
                           y3="2.22079"
                           yFract="0.50200948"
                           z3="16.75985"
                           zFract="0.99526574"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17758"
                           xFract="0.12625392"
                           y3="1.42462"
                           yFract="0.32203509"
                           z3="2.31392"
                           zFract="0.13740966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88041"
                           xFract="0.78274616"
                           y3="3.66846"
                           yFract="0.82925522"
                           z3="12.73311"
                           zFract="0.7561421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80704"
                           xFract="0.50813242"
                           y3="1.36587"
                           yFract="0.3087551"
                           z3="14.68873"
                           zFract="0.8722745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59876"
                           xFract="0.96276418"
                           y3="4.01697"
                           yFract="0.908036"
                           z3="8.18263"
                           zFract="0.48591672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4968"
                           xFract="0.93830831"
                           y3="0.5131"
                           yFract="0.11598717"
                           z3="10.43671"
                           zFract="0.61977284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.90867"
                           xFract="0.98865887"
                           y3="1.97725"
                           yFract="0.44695791"
                           z3="4.27807"
                           zFract="0.2540486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0720"
                           xFract="0.27129333"
                           y3="2.5250"
                           yFract="0.57077583"
                           z3="6.31254"
                           zFract="0.37486343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34236"
                           xFract="0.43068968"
                           y3="4.40355"
                           yFract="0.9954217"
                           z3="16.81989"
                           zFract="0.99883115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52081"
                           xFract="0.09706773"
                           y3="3.49293"
                           yFract="0.78957594"
                           z3="2.16414"
                           zFract="0.12851514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15321"
                           xFract="0.80071595"
                           y3="1.6229"
                           yFract="0.36685698"
                           z3="12.6450"
                           zFract="0.75090978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53731"
                           xFract="0.49810912"
                           y3="3.47642"
                           yFract="0.78584431"
                           z3="14.74427"
                           zFract="0.87557268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66671"
                           xFract="0.90839679"
                           y3="1.68621"
                           yFract="0.38116831"
                           z3="8.19934"
                           zFract="0.48690902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.30029"
                           xFract="0.9810791"
                           y3="2.96393"
                           yFract="0.66999663"
                           z3="10.45744"
                           zFract="0.62100387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06007"
                           xFract="0.49078147"
                           y3="4.23819"
                           yFract="0.95804219"
                           z3="4.30509"
                           zFract="0.25565316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75163"
                           xFract="0.77433494"
                           y3="0.3530"
                           yFract="0.07979642"
                           z3="6.37688"
                           zFract="0.37868419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.60272"
                           xFract="0.94458928"
                           y3="2.11726"
                           yFract="0.47860708"
                           z3="0.13654"
                           zFract="0.00810828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.42811"
                           xFract="0.61915612"
                           y3="1.27244"
                           yFract="0.2876354"
                           z3="2.12846"
                           zFract="0.12639632"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61769"
                           xFract="0.31148611"
                           y3="3.82577"
                           yFract="0.86481456"
                           z3="12.55733"
                           zFract="0.74570359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31623"
                           xFract="0.99282532"
                           y3="1.3082"
                           yFract="0.29571935"
                           z3="14.83381"
                           zFract="0.88088992"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.12434"
                           xFract="0.40749928"
                           y3="3.82075"
                           yFract="0.8636799"
                           z3="8.46377"
                           zFract="0.50261192"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0062"
                           xFract="0.47072161"
                           y3="0.68992"
                           yFract="0.15595675"
                           z3="10.49509"
                           zFract="0.62323968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.34756"
                           xFract="0.50523774"
                           y3="2.1361"
                           yFract="0.48286536"
                           z3="4.19264"
                           zFract="0.24897544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.53551"
                           xFract="0.78353213"
                           y3="2.54075"
                           yFract="0.57433669"
                           z3="6.44794"
                           zFract="0.38290401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.76996"
                           xFract="0.93726237"
                           y3="0.03072"
                           yFract="0.0069453"
                           z3="0.00209"
                           zFract="0.00012411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0370"
                           xFract="0.59270284"
                           y3="3.44786"
                           yFract="0.77938843"
                           z3="2.08325"
                           zFract="0.12371157"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43564"
                           xFract="0.24644434"
                           y3="1.42589"
                           yFract="0.3223223"
                           z3="12.51051"
                           zFract="0.74292324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13372"
                           xFract="0.99677975"
                           y3="3.39135"
                           yFract="0.76661482"
                           z3="14.71927"
                           zFract="0.87408808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13207"
                           xFract="0.41211536"
                           y3="1.68543"
                           yFract="0.38099143"
                           z3="8.43531"
                           zFract="0.50092185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70728"
                           xFract="0.45928681"
                           y3="2.83854"
                           yFract="0.64165167"
                           z3="10.57001"
                           zFract="0.62768872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.715">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56027"
                           xFract="0.98675755"
                           y3="4.29592"
                           yFract="0.9710926"
                           z3="4.29914"
                           zFract="0.25529982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27646"
                           xFract="0.30030643"
                           y3="0.4461"
                           yFract="0.10084112"
                           z3="6.16844"
                           zFract="0.3663062"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.15175"
                           xFract="0.47478401"
                           y3="2.20581"
                           yFract="0.49862325"
                           z3="16.75973"
                           zFract="0.99525861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17418"
                           xFract="0.12703706"
                           y3="1.42566"
                           yFract="0.32227018"
                           z3="2.31022"
                           zFract="0.13718994"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87958"
                           xFract="0.78160262"
                           y3="3.65978"
                           yFract="0.8272931"
                           z3="12.73129"
                           zFract="0.75603402"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81548"
                           xFract="0.51020512"
                           y3="1.36959"
                           yFract="0.309596"
                           z3="14.68105"
                           zFract="0.87181843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60499"
                           xFract="0.96459865"
                           y3="4.02241"
                           yFract="0.90926572"
                           z3="8.17319"
                           zFract="0.48535613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49747"
                           xFract="0.93770933"
                           y3="0.50664"
                           yFract="0.11452688"
                           z3="10.43403"
                           zFract="0.6196137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.92103"
                           xFract="0.99040489"
                           y3="1.97129"
                           yFract="0.44561066"
                           z3="4.27769"
                           zFract="0.25402604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07221"
                           xFract="0.27309114"
                           y3="2.54127"
                           yFract="0.57445366"
                           z3="6.30049"
                           zFract="0.37414785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34769"
                           xFract="0.42940325"
                           y3="4.4014"
                           yFract="0.99493569"
                           z3="16.82212"
                           zFract="0.99896358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52601"
                           xFract="0.09608592"
                           y3="3.49325"
                           yFract="0.78964827"
                           z3="2.14839"
                           zFract="0.12757984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14804"
                           xFract="0.79923592"
                           y3="1.61876"
                           yFract="0.36592114"
                           z3="12.65901"
                           zFract="0.75174175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53197"
                           xFract="0.497873"
                           y3="3.48358"
                           yFract="0.78746282"
                           z3="14.75442"
                           zFract="0.87617543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66476"
                           xFract="0.90929337"
                           y3="1.69752"
                           yFract="0.38372493"
                           z3="8.21118"
                           zFract="0.48761213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31137"
                           xFract="0.98373192"
                           y3="2.96821"
                           yFract="0.67096413"
                           z3="10.4624"
                           zFract="0.62129842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06301"
                           xFract="0.49103264"
                           y3="4.23532"
                           yFract="0.95739343"
                           z3="4.31648"
                           zFract="0.25632954"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74609"
                           xFract="0.77206025"
                           y3="0.34247"
                           yFract="0.07741612"
                           z3="6.38135"
                           zFract="0.37894963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.5935"
                           xFract="0.94096236"
                           y3="2.10114"
                           yFract="0.47496316"
                           z3="0.13644"
                           zFract="0.00810234"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.41422"
                           xFract="0.61686983"
                           y3="1.27627"
                           yFract="0.28850116"
                           z3="2.13097"
                           zFract="0.12654537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62289"
                           xFract="0.31019687"
                           y3="3.82337"
                           yFract="0.86427204"
                           z3="12.55534"
                           zFract="0.74558542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31894"
                           xFract="0.99422614"
                           y3="1.3159"
                           yFract="0.29745994"
                           z3="14.82635"
                           zFract="0.88044691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1197"
                           xFract="0.40765715"
                           y3="3.81411"
                           yFract="0.86217893"
                           z3="8.44572"
                           zFract="0.50154004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99147"
                           xFract="0.46839634"
                           y3="0.69486"
                           yFract="0.15707343"
                           z3="10.4926"
                           zFract="0.62309181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.35791"
                           xFract="0.50653263"
                           y3="2.12963"
                           yFract="0.48140282"
                           z3="4.18486"
                           zFract="0.24851343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54314"
                           xFract="0.78648949"
                           y3="2.5537"
                           yFract="0.57726404"
                           z3="6.45934"
                           zFract="0.38358099"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.76214"
                           xFract="0.93501943"
                           y3="0.02442"
                           yFract="0.00552119"
                           z3="0.00203"
                           zFract="0.00012055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04327"
                           xFract="0.59425806"
                           y3="3.45076"
                           yFract="0.78004398"
                           z3="2.09057"
                           zFract="0.12414626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43904"
                           xFract="0.24575025"
                           y3="1.41386"
                           yFract="0.31960293"
                           z3="12.50348"
                           zFract="0.74250577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12902"
                           xFract="0.99626767"
                           y3="3.39496"
                           yFract="0.76743086"
                           z3="14.71691"
                           zFract="0.87394794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1329"
                           xFract="0.41296503"
                           y3="1.69151"
                           yFract="0.38236582"
                           z3="8.43925"
                           zFract="0.50115582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70878"
                           xFract="0.45919391"
                           y3="2.83512"
                           yFract="0.64087858"
                           z3="10.55868"
                           zFract="0.6270159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.716">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.55308"
                           xFract="0.98752686"
                           y3="4.31518"
                           yFract="0.97544632"
                           z3="4.31093"
                           zFract="0.25599996"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2796"
                           xFract="0.30059675"
                           y3="0.44323"
                           yFract="0.10019235"
                           z3="6.18479"
                           zFract="0.36727713"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.15739"
                           xFract="0.47422327"
                           y3="2.19108"
                           yFract="0.49529354"
                           z3="16.76075"
                           zFract="0.99531919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17037"
                           xFract="0.12772641"
                           y3="1.42516"
                           yFract="0.32215715"
                           z3="2.30477"
                           zFract="0.1368663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87822"
                           xFract="0.78041183"
                           y3="3.6516"
                           yFract="0.82544401"
                           z3="12.7284"
                           zFract="0.7558624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8234"
                           xFract="0.51200763"
                           y3="1.37182"
                           yFract="0.3101001"
                           z3="14.67293"
                           zFract="0.87133623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61017"
                           xFract="0.96621062"
                           y3="4.0277"
                           yFract="0.91046152"
                           z3="8.16593"
                           zFract="0.48492501"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49789"
                           xFract="0.93721851"
                           y3="0.50157"
                           yFract="0.11338081"
                           z3="10.43126"
                           zFract="0.6194492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.9317"
                           xFract="0.99193423"
                           y3="1.96634"
                           yFract="0.44449171"
                           z3="4.27785"
                           zFract="0.25403554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07177"
                           xFract="0.27503315"
                           y3="2.55769"
                           yFract="0.5781654"
                           z3="6.2889"
                           zFract="0.37345959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3530"
                           xFract="0.42806987"
                           y3="4.3988"
                           yFract="0.99434796"
                           z3="16.82459"
                           zFract="0.99911026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53111"
                           xFract="0.09521524"
                           y3="3.49438"
                           yFract="0.78990371"
                           z3="2.13315"
                           zFract="0.12667483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14288"
                           xFract="0.79770473"
                           y3="1.61415"
                           yFract="0.36487904"
                           z3="12.67204"
                           zFract="0.75251552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5267"
                           xFract="0.49767545"
                           y3="3.49096"
                           yFract="0.78913107"
                           z3="14.76421"
                           zFract="0.8767568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66346"
                           xFract="0.91026859"
                           y3="1.7084"
                           yFract="0.38618436"
                           z3="8.22599"
                           zFract="0.48849161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32221"
                           xFract="0.98621682"
                           y3="2.97142"
                           yFract="0.67168975"
                           z3="10.46711"
                           zFract="0.62157812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06537"
                           xFract="0.49116574"
                           y3="4.23241"
                           yFract="0.95673562"
                           z3="4.32634"
                           zFract="0.25691507"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74094"
                           xFract="0.76979861"
                           y3="0.33138"
                           yFract="0.07490922"
                           z3="6.38462"
                           zFract="0.37914382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.58461"
                           xFract="0.93754359"
                           y3="2.08629"
                           yFract="0.47160631"
                           z3="0.13615"
                           zFract="0.00808512"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.40027"
                           xFract="0.61452659"
                           y3="1.2797"
                           yFract="0.28927651"
                           z3="2.13361"
                           zFract="0.12670214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62817"
                           xFract="0.30885015"
                           y3="3.8206"
                           yFract="0.86364588"
                           z3="12.55386"
                           zFract="0.74549753"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32256"
                           xFract="0.99569999"
                           y3="1.32267"
                           yFract="0.2989903"
                           z3="14.81829"
                           zFract="0.87996828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11454"
                           xFract="0.40801062"
                           y3="3.8083"
                           yFract="0.86086558"
                           z3="8.42776"
                           zFract="0.5004735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97727"
                           xFract="0.46620986"
                           y3="0.70011"
                           yFract="0.15826019"
                           z3="10.49038"
                           zFract="0.62295998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.36822"
                           xFract="0.50776883"
                           y3="2.12271"
                           yFract="0.47983856"
                           z3="4.17778"
                           zFract="0.24809299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54956"
                           xFract="0.78920659"
                           y3="2.56662"
                           yFract="0.58018461"
                           z3="6.46758"
                           zFract="0.38407031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.75521"
                           xFract="0.93290099"
                           y3="0.01768"
                           yFract="0.00399761"
                           z3="0.00252"
                           zFract="0.00014965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04988"
                           xFract="0.59599512"
                           y3="3.45468"
                           yFract="0.7809301"
                           z3="2.09764"
                           zFract="0.1245661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44321"
                           xFract="0.24528037"
                           y3="1.40248"
                           yFract="0.31703048"
                           z3="12.49727"
                           zFract="0.74213699"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12475"
                           xFract="0.9959675"
                           y3="3.3997"
                           yFract="0.76850233"
                           z3="14.71536"
                           zFract="0.87385589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13414"
                           xFract="0.41393679"
                           y3="1.69796"
                           yFract="0.38382384"
                           z3="8.44274"
                           zFract="0.50136307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71021"
                           xFract="0.45910426"
                           y3="2.83185"
                           yFract="0.6401394"
                           z3="10.54766"
                           zFract="0.62636149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;s3;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.717">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54635"
                           xFract="0.98823364"
                           y3="4.33309"
                           yFract="0.97949487"
                           z3="4.32169"
                           zFract="0.25663893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28261"
                           xFract="0.30087292"
                           y3="0.44046"
                           yFract="0.0995662"
                           z3="6.20202"
                           zFract="0.36830031"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16163"
                           xFract="0.47342688"
                           y3="2.17669"
                           yFract="0.49204069"
                           z3="16.76287"
                           zFract="0.99544508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16622"
                           xFract="0.12831505"
                           y3="1.42318"
                           yFract="0.32170958"
                           z3="2.29761"
                           zFract="0.13644111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87625"
                           xFract="0.77915927"
                           y3="3.64393"
                           yFract="0.82371021"
                           z3="12.72448"
                           zFract="0.75562962"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83066"
                           xFract="0.51352043"
                           y3="1.37263"
                           yFract="0.3102832"
                           z3="14.66452"
                           zFract="0.87083681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61428"
                           xFract="0.96760972"
                           y3="4.03296"
                           yFract="0.91165054"
                           z3="8.16107"
                           zFract="0.4846364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49799"
                           xFract="0.93682103"
                           y3="0.49788"
                           yFract="0.11254669"
                           z3="10.42842"
                           zFract="0.61928055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.94056"
                           xFract="0.99324034"
                           y3="1.96255"
                           yFract="0.44363499"
                           z3="4.27848"
                           zFract="0.25407295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07068"
                           xFract="0.27708658"
                           y3="2.57397"
                           yFract="0.58184549"
                           z3="6.27785"
                           zFract="0.3728034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3583"
                           xFract="0.42667742"
                           y3="4.39566"
                           yFract="0.99363817"
                           z3="16.82732"
                           zFract="0.99927237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53606"
                           xFract="0.09445982"
                           y3="3.49627"
                           yFract="0.79033094"
                           z3="2.11856"
                           zFract="0.12580842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13783"
                           xFract="0.79614308"
                           y3="1.60908"
                           yFract="0.36373297"
                           z3="12.68389"
                           zFract="0.75321922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52156"
                           xFract="0.49752029"
                           y3="3.49849"
                           yFract="0.79083322"
                           z3="14.77355"
                           zFract="0.87731144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66286"
                           xFract="0.91131189"
                           y3="1.71867"
                           yFract="0.38850589"
                           z3="8.24344"
                           zFract="0.48952785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.33273"
                           xFract="0.98851023"
                           y3="2.97349"
                           yFract="0.67215768"
                           z3="10.47156"
                           zFract="0.62184237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06712"
                           xFract="0.49117377"
                           y3="4.22945"
                           yFract="0.95606652"
                           z3="4.3346"
                           zFract="0.25740558"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73623"
                           xFract="0.76759937"
                           y3="0.32008"
                           yFract="0.07235486"
                           z3="6.38688"
                           zFract="0.37927803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.57613"
                           xFract="0.93435201"
                           y3="2.07274"
                           yFract="0.46854334"
                           z3="0.13565"
                           zFract="0.00805543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.38642"
                           xFract="0.61215093"
                           y3="1.28267"
                           yFract="0.28994788"
                           z3="2.13632"
                           zFract="0.12686307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63341"
                           xFract="0.30746719"
                           y3="3.81744"
                           yFract="0.86293157"
                           z3="12.55288"
                           zFract="0.74543933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32712"
                           xFract="0.99724935"
                           y3="1.32848"
                           yFract="0.30030365"
                           z3="14.80977"
                           zFract="0.87946233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10891"
                           xFract="0.40856347"
                           y3="3.80344"
                           yFract="0.85976698"
                           z3="8.41009"
                           zFract="0.49942419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96378"
                           xFract="0.46418724"
                           y3="0.70558"
                           yFract="0.15949668"
                           z3="10.4884"
                           zFract="0.6228424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37846"
                           xFract="0.50895516"
                           y3="2.11547"
                           yFract="0.47820196"
                           z3="4.17153"
                           zFract="0.24772184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5548"
                           xFract="0.79165764"
                           y3="2.57923"
                           yFract="0.5830351"
                           z3="6.47254"
                           zFract="0.38436486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.74918"
                           xFract="0.93091127"
                           y3="0.01052"
                           yFract="0.00237909"
                           z3="0.00351"
                           zFract="0.00020844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05671"
                           xFract="0.59788941"
                           y3="3.45961"
                           yFract="0.78204452"
                           z3="2.1044"
                           zFract="0.12496754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44803"
                           xFract="0.24501798"
                           y3="1.39181"
                           yFract="0.31461853"
                           z3="12.49188"
                           zFract="0.74181691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12093"
                           xFract="0.99588087"
                           y3="3.40555"
                           yFract="0.76982473"
                           z3="14.71465"
                           zFract="0.87381373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13579"
                           xFract="0.41502273"
                           y3="1.70471"
                           yFract="0.38534968"
                           z3="8.44569"
                           zFract="0.50153825"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71153"
                           xFract="0.45901908"
                           y3="2.82881"
                           yFract="0.63945221"
                           z3="10.53706"
                           zFract="0.62573202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.718">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54023"
                           xFract="0.98888579"
                           y3="4.34946"
                           yFract="0.9831953"
                           z3="4.33138"
                           zFract="0.25721436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28547"
                           xFract="0.30114572"
                           y3="0.43792"
                           yFract="0.09899203"
                           z3="6.21997"
                           zFract="0.36936626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16439"
                           xFract="0.47239162"
                           y3="2.16275"
                           yFract="0.48888955"
                           z3="16.76601"
                           zFract="0.99563155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16186"
                           xFract="0.12879221"
                           y3="1.41985"
                           yFract="0.32095683"
                           z3="2.2888"
                           zFract="0.13591794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87364"
                           xFract="0.77783907"
                           y3="3.63677"
                           yFract="0.82209169"
                           z3="12.71956"
                           zFract="0.75533745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83716"
                           xFract="0.51472961"
                           y3="1.37207"
                           yFract="0.31015661"
                           z3="14.65598"
                           zFract="0.87032967"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61733"
                           xFract="0.9688081"
                           y3="4.03828"
                           yFract="0.91285313"
                           z3="8.15876"
                           zFract="0.48449922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4977"
                           xFract="0.93649864"
                           y3="0.49553"
                           yFract="0.11201547"
                           z3="10.42553"
                           zFract="0.61910893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.94755"
                           xFract="0.99431939"
                           y3="1.95999"
                           yFract="0.4430563"
                           z3="4.27947"
                           zFract="0.25413174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06896"
                           xFract="0.27921813"
                           y3="2.58985"
                           yFract="0.58543517"
                           z3="6.26742"
                           zFract="0.37218402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36359"
                           xFract="0.42521911"
                           y3="4.39192"
                           yFract="0.99279274"
                           z3="16.83032"
                           zFract="0.99945053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54083"
                           xFract="0.09381876"
                           y3="3.49886"
                           yFract="0.79091641"
                           z3="2.10473"
                           zFract="0.12498714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13301"
                           xFract="0.79457447"
                           y3="1.60355"
                           yFract="0.36248291"
                           z3="12.69439"
                           zFract="0.75384275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51665"
                           xFract="0.49742147"
                           y3="3.50612"
                           yFract="0.79255798"
                           z3="14.7824"
                           zFract="0.87783699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66293"
                           xFract="0.91240047"
                           y3="1.72818"
                           yFract="0.39065562"
                           z3="8.2632"
                           zFract="0.49070128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.34283"
                           xFract="0.9905937"
                           y3="2.97443"
                           yFract="0.67237017"
                           z3="10.47575"
                           zFract="0.62209119"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06819"
                           xFract="0.49104756"
                           y3="4.22648"
                           yFract="0.95539515"
                           z3="4.3412"
                           zFract="0.25779751"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73201"
                           xFract="0.76550962"
                           y3="0.3089"
                           yFract="0.06982762"
                           z3="6.38833"
                           zFract="0.37936413"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56814"
                           xFract="0.93140782"
                           y3="2.06053"
                           yFract="0.46578327"
                           z3="0.1349"
                           zFract="0.00801089"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37282"
                           xFract="0.60976431"
                           y3="1.28511"
                           yFract="0.29049943"
                           z3="2.13905"
                           zFract="0.12702519"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63853"
                           xFract="0.30606024"
                           y3="3.81386"
                           yFract="0.86212231"
                           z3="12.55242"
                           zFract="0.74541202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33264"
                           xFract="0.99888153"
                           y3="1.33336"
                           yFract="0.30140677"
                           z3="14.8009"
                           zFract="0.87893559"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10282"
                           xFract="0.40932957"
                           y3="3.79967"
                           yFract="0.85891478"
                           z3="8.39287"
                           zFract="0.4984016"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95115"
                           xFract="0.46234654"
                           y3="0.71117"
                           yFract="0.1607603"
                           z3="10.48665"
                           zFract="0.62273848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.38861"
                           xFract="0.51010014"
                           y3="2.10802"
                           yFract="0.47651789"
                           z3="4.16621"
                           zFract="0.24740592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55889"
                           xFract="0.7938214"
                           y3="2.59129"
                           yFract="0.58576126"
                           z3="6.47422"
                           zFract="0.38446462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.74402"
                           xFract="0.92904326"
                           y3="0.00293"
                           yFract="0.00066337"
                           z3="0.0049"
                           zFract="0.00029098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06365"
                           xFract="0.59991825"
                           y3="3.46554"
                           yFract="0.783385"
                           z3="2.11085"
                           zFract="0.12535057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45338"
                           xFract="0.24494976"
                           y3="1.38194"
                           yFract="0.31238742"
                           z3="12.48729"
                           zFract="0.74154434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11756"
                           xFract="0.99600441"
                           y3="3.41248"
                           yFract="0.77139125"
                           z3="14.71475"
                           zFract="0.87381967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.13785"
                           xFract="0.41621605"
                           y3="1.7117"
                           yFract="0.38692976"
                           z3="8.44798"
                           zFract="0.50167424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71272"
                           xFract="0.45894461"
                           y3="2.82609"
                           yFract="0.63883735"
                           z3="10.52698"
                           zFract="0.62513343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s9s15;;s4s19;s5s14;s6s13;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;s19;s4s12s17s20s25;s5s6s21s24;s5s6s14s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.719">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53487"
                           xFract="0.98949682"
                           y3="4.36415"
                           yFract="0.98651597"
                           z3="4.33998"
                           zFract="0.25772506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28819"
                           xFract="0.30143294"
                           y3="0.43575"
                           yFract="0.0985015"
                           z3="6.23843"
                           zFract="0.37046248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.1656"
                           xFract="0.47111057"
                           y3="2.14932"
                           yFract="0.4858537"
                           z3="16.77011"
                           zFract="0.99587502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.15737"
                           xFract="0.12915693"
                           y3="1.4153"
                           yFract="0.31992831"
                           z3="2.27846"
                           zFract="0.13530391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87035"
                           xFract="0.77644225"
                           y3="3.63011"
                           yFract="0.8205862"
                           z3="12.71371"
                           zFract="0.75499005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84281"
                           xFract="0.51562884"
                           y3="1.37024"
                           yFract="0.30974294"
                           z3="14.64748"
                           zFract="0.86982491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61934"
                           xFract="0.96981644"
                           y3="4.04372"
                           yFract="0.91408284"
                           z3="8.15912"
                           zFract="0.4845206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49698"
                           xFract="0.93623789"
                           y3="0.49447"
                           yFract="0.11177586"
                           z3="10.4226"
                           zFract="0.61893494"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95262"
                           xFract="0.9951729"
                           y3="1.95876"
                           yFract="0.44277826"
                           z3="4.28072"
                           zFract="0.25420597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06663"
                           xFract="0.28139338"
                           y3="2.60506"
                           yFract="0.58887338"
                           z3="6.25765"
                           zFract="0.37160384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36886"
                           xFract="0.42369012"
                           y3="4.38752"
                           yFract="0.99179812"
                           z3="16.83359"
                           zFract="0.99964471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54538"
                           xFract="0.09329197"
                           y3="3.50208"
                           yFract="0.79164429"
                           z3="2.09175"
                           zFract="0.12421633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12853"
                           xFract="0.79302155"
                           y3="1.59757"
                           yFract="0.36113114"
                           z3="12.7034"
                           zFract="0.7543778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51206"
                           xFract="0.49738868"
                           y3="3.51378"
                           yFract="0.79428952"
                           z3="14.79069"
                           zFract="0.87832928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66362"
                           xFract="0.91351547"
                           y3="1.73685"
                           yFract="0.39261547"
                           z3="8.28488"
                           zFract="0.49198872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.35245"
                           xFract="0.99245661"
                           y3="2.97425"
                           yFract="0.67232948"
                           z3="10.4797"
                           zFract="0.62232576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06854"
                           xFract="0.49078039"
                           y3="4.22351"
                           yFract="0.95472378"
                           z3="4.34612"
                           zFract="0.25808968"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72834"
                           xFract="0.76357728"
                           y3="0.29816"
                           yFract="0.06739984"
                           z3="6.38917"
                           zFract="0.37941402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.56071"
                           xFract="0.92872244"
                           y3="2.04964"
                           yFract="0.46332158"
                           z3="0.13387"
                           zFract="0.00794973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35962"
                           xFract="0.60739384"
                           y3="1.2870"
                           yFract="0.29092667"
                           z3="2.14174"
                           zFract="0.12718494"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64348"
                           xFract="0.30463345"
                           y3="3.80981"
                           yFract="0.8612068"
                           z3="12.55247"
                           zFract="0.74541499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.76905"
                           xFract="0.00060008"
                           y3="1.33734"
                           yFract="0.30230532"
                           z3="14.7918"
                           zFract="0.8783952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09634"
                           xFract="0.41030539"
                           y3="3.79708"
                           yFract="0.85832931"
                           z3="8.37627"
                           zFract="0.49741582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93952"
                           xFract="0.460705"
                           y3="0.71679"
                           yFract="0.16203069"
                           z3="10.48511"
                           zFract="0.62264703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.39863"
                           xFract="0.5112061"
                           y3="2.10045"
                           yFract="0.4748067"
                           z3="4.16193"
                           zFract="0.24715176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56192"
                           xFract="0.79569175"
                           y3="2.60259"
                           yFract="0.58831562"
                           z3="6.47268"
                           zFract="0.38437317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1856"
                           xFract="0.9272921"
                           y3="4.41874"
                           yFract="0.99885596"
                           z3="0.00665"
                           zFract="0.0003949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07059"
                           xFract="0.60205334"
                           y3="3.47241"
                           yFract="0.78493797"
                           z3="2.11696"
                           zFract="0.1257134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45916"
                           xFract="0.24505953"
                           y3="1.3729"
                           yFract="0.31034393"
                           z3="12.48347"
                           zFract="0.74131749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11462"
                           xFract="0.99632967"
                           y3="3.42045"
                           yFract="0.77319287"
                           z3="14.71566"
                           zFract="0.87387371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14034"
                           xFract="0.41751276"
                           y3="1.71886"
                           yFract="0.38854828"
                           z3="8.44951"
                           zFract="0.5017651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71375"
                           xFract="0.45888403"
                           y3="2.82377"
                           yFract="0.63831292"
                           z3="10.51749"
                           zFract="0.62456988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;;s4s12s17s20s25s27;s5s6s13s21s22s24;s5s6s14;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.720">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53038"
                           xFract="0.99007473"
                           y3="4.37704"
                           yFract="0.98942976"
                           z3="4.34751"
                           zFract="0.25817222"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29073"
                           xFract="0.30173691"
                           y3="0.43404"
                           yFract="0.09811496"
                           z3="6.25722"
                           zFract="0.37157831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16521"
                           xFract="0.46958185"
                           y3="2.13647"
                           yFract="0.48294896"
                           z3="16.77509"
                           zFract="0.99617075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.15287"
                           xFract="0.12939928"
                           y3="1.40965"
                           yFract="0.31865112"
                           z3="2.26669"
                           zFract="0.13460496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86639"
                           xFract="0.77497079"
                           y3="3.62395"
                           yFract="0.81919373"
                           z3="12.70699"
                           zFract="0.75459099"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84753"
                           xFract="0.51621491"
                           y3="1.36725"
                           yFract="0.30906705"
                           z3="14.63919"
                           zFract="0.86933262"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.6203"
                           xFract="0.97063393"
                           y3="4.04929"
                           yFract="0.91534194"
                           z3="8.16219"
                           zFract="0.48470291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49581"
                           xFract="0.93602919"
                           y3="0.49465"
                           yFract="0.11181655"
                           z3="10.41967"
                           zFract="0.61876094"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95577"
                           xFract="0.99580538"
                           y3="1.9589"
                           yFract="0.44280991"
                           z3="4.28208"
                           zFract="0.25428673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06373"
                           xFract="0.28357848"
                           y3="2.61937"
                           yFract="0.59210816"
                           z3="6.24859"
                           zFract="0.37106582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37411"
                           xFract="0.42208479"
                           y3="4.38241"
                           yFract="0.990643"
                           z3="16.83714"
                           zFract="0.99985552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54964"
                           xFract="0.09288299"
                           y3="3.50584"
                           yFract="0.79249423"
                           z3="2.07967"
                           zFract="0.12349898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12449"
                           xFract="0.79150617"
                           y3="1.59116"
                           yFract="0.35968215"
                           z3="12.71078"
                           zFract="0.75481606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50785"
                           xFract="0.49742689"
                           y3="3.52141"
                           yFract="0.79601428"
                           z3="14.7984"
                           zFract="0.87878713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66486"
                           xFract="0.91463643"
                           y3="1.74462"
                           yFract="0.39437188"
                           z3="8.3081"
                           zFract="0.49336762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.36151"
                           xFract="0.99408557"
                           y3="2.97297"
                           yFract="0.67204014"
                           z3="10.48343"
                           zFract="0.62254726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06815"
                           xFract="0.49037175"
                           y3="4.22057"
                           yFract="0.95405919"
                           z3="4.34931"
                           zFract="0.25827912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72528"
                           xFract="0.76184686"
                           y3="0.28815"
                           yFract="0.06513708"
                           z3="6.38954"
                           zFract="0.37943599"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.55388"
                           xFract="0.9262992"
                           y3="2.04003"
                           yFract="0.46114924"
                           z3="0.13253"
                           zFract="0.00787015"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34696"
                           xFract="0.60506126"
                           y3="1.28829"
                           yFract="0.29121827"
                           z3="2.14432"
                           zFract="0.12733815"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64818"
                           xFract="0.30320136"
                           y3="3.80528"
                           yFract="0.8601828"
                           z3="12.55304"
                           zFract="0.74544883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.7616"
                           xFract="0.00240891"
                           y3="1.34044"
                           yFract="0.30300608"
                           z3="14.78258"
                           zFract="0.87784768"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08949"
                           xFract="0.41149606"
                           y3="3.79575"
                           yFract="0.85802866"
                           z3="8.36042"
                           zFract="0.49647459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92898"
                           xFract="0.45926893"
                           y3="0.72234"
                           yFract="0.16328527"
                           z3="10.48377"
                           zFract="0.62256745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.40846"
                           xFract="0.51227148"
                           y3="2.09285"
                           yFract="0.47308872"
                           z3="4.15877"
                           zFract="0.2469641"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56402"
                           xFract="0.7972738"
                           y3="2.61295"
                           yFract="0.5906575"
                           z3="6.46809"
                           zFract="0.3841006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18205"
                           xFract="0.92564998"
                           y3="4.41036"
                           yFract="0.99696166"
                           z3="0.00868"
                           zFract="0.00051545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07743"
                           xFract="0.60427058"
                           y3="3.48018"
                           yFract="0.78669437"
                           z3="2.12276"
                           zFract="0.12605783"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46528"
                           xFract="0.24533307"
                           y3="1.36472"
                           yFract="0.30849484"
                           z3="12.4804"
                           zFract="0.74113519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11209"
                           xFract="0.99684257"
                           y3="3.42937"
                           yFract="0.77520923"
                           z3="14.71733"
                           zFract="0.87397288"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14327"
                           xFract="0.41890917"
                           y3="1.72614"
                           yFract="0.39019393"
                           z3="8.45021"
                           zFract="0.50180667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7146"
                           xFract="0.45884359"
                           y3="2.82194"
                           yFract="0.63789925"
                           z3="10.50867"
                           zFract="0.62404611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4;s5s6;s3s5s6s11;s7s8;s7s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s10;s8s13s16;s1s2s4s9s10s17s20;s2s7s9s10s15s18s25;;s4s12s17s20s25s27;s5s6s13s21s22s24;s5s6s14;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.721">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52686"
                           xFract="0.99063118"
                           y3="4.38806"
                           yFract="0.99192082"
                           z3="4.35397"
                           zFract="0.25855584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2931"
                           xFract="0.30207202"
                           y3="0.4329"
                           yFract="0.09785726"
                           z3="6.27616"
                           zFract="0.37270304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.16318"
                           xFract="0.46780215"
                           y3="2.12424"
                           yFract="0.48018437"
                           z3="16.78084"
                           zFract="0.99651221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14846"
                           xFract="0.12951664"
                           y3="1.40305"
                           yFract="0.3171592"
                           z3="2.25363"
                           zFract="0.1338294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86176"
                           xFract="0.77342242"
                           y3="3.61827"
                           yFract="0.81790977"
                           z3="12.69947"
                           zFract="0.75414442"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85128"
                           xFract="0.5164924"
                           y3="1.36321"
                           yFract="0.30815381"
                           z3="14.63127"
                           zFract="0.8688623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.62024"
                           xFract="0.97126077"
                           y3="4.05494"
                           yFract="0.91661912"
                           z3="8.16797"
                           zFract="0.48504615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49417"
                           xFract="0.93585959"
                           y3="0.49599"
                           yFract="0.11211945"
                           z3="10.41678"
                           zFract="0.61858932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95703"
                           xFract="0.99622723"
                           y3="1.96045"
                           yFract="0.44316028"
                           z3="4.28342"
                           zFract="0.25436631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06031"
                           xFract="0.28573993"
                           y3="2.63257"
                           yFract="0.59509202"
                           z3="6.24025"
                           zFract="0.37057056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37933"
                           xFract="0.42040396"
                           y3="4.37658"
                           yFract="0.98932513"
                           z3="0.00141"
                           zFract="0.00008373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55358"
                           xFract="0.09258864"
                           y3="3.51006"
                           yFract="0.79344816"
                           z3="2.06856"
                           zFract="0.12283922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12098"
                           xFract="0.79004594"
                           y3="1.58432"
                           yFract="0.35813597"
                           z3="12.7164"
                           zFract="0.75514979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50412"
                           xFract="0.49755003"
                           y3="3.52896"
                           yFract="0.79772096"
                           z3="14.80549"
                           zFract="0.87920817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66656"
                           xFract="0.91574345"
                           y3="1.75147"
                           yFract="0.39592032"
                           z3="8.3325"
                           zFract="0.49481659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.36995"
                           xFract="0.99547447"
                           y3="2.97064"
                           yFract="0.67151344"
                           z3="10.48698"
                           zFract="0.62275807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06698"
                           xFract="0.48981832"
                           y3="4.2177"
                           yFract="0.95341043"
                           z3="4.35078"
                           zFract="0.25836641"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72289"
                           xFract="0.76036062"
                           y3="0.27914"
                           yFract="0.06310037"
                           z3="6.38961"
                           zFract="0.37944015"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.54769"
                           xFract="0.92414139"
                           y3="2.03166"
                           yFract="0.4592572"
                           z3="0.13084"
                           zFract="0.00776979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33495"
                           xFract="0.60278811"
                           y3="1.28898"
                           yFract="0.29137424"
                           z3="2.14673"
                           zFract="0.12748126"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6526"
                           xFract="0.3017653"
                           y3="3.80023"
                           yFract="0.85904124"
                           z3="12.55412"
                           zFract="0.74551297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.75323"
                           xFract="0.00430855"
                           y3="1.34275"
                           yFract="0.30352826"
                           z3="14.77333"
                           zFract="0.87729838"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08233"
                           xFract="0.41289661"
                           y3="3.79574"
                           yFract="0.85802641"
                           z3="8.34548"
                           zFract="0.49558739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91962"
                           xFract="0.45804804"
                           y3="0.72775"
                           yFract="0.1645082"
                           z3="10.4826"
                           zFract="0.62249797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.41805"
                           xFract="0.51329778"
                           y3="2.08532"
                           yFract="0.47138657"
                           z3="4.15678"
                           zFract="0.24684593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56531"
                           xFract="0.79857973"
                           y3="2.62227"
                           yFract="0.59276428"
                           z3="6.46066"
                           zFract="0.38365937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17924"
                           xFract="0.92410865"
                           y3="4.40159"
                           yFract="0.9949792"
                           z3="0.01094"
                           zFract="0.00064966"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08407"
                           xFract="0.60654473"
                           y3="3.4888"
                           yFract="0.78864292"
                           z3="2.12826"
                           zFract="0.12638444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47164"
                           xFract="0.24575531"
                           y3="1.35744"
                           yFract="0.3068492"
                           z3="12.47803"
                           zFract="0.74099445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10994"
                           xFract="0.99752932"
                           y3="3.43917"
                           yFract="0.77742452"
                           z3="14.71973"
                           zFract="0.8741154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.14665"
                           xFract="0.42040159"
                           y3="1.73349"
                           yFract="0.39185539"
                           z3="8.45001"
                           zFract="0.50179479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71526"
                           xFract="0.45883039"
                           y3="2.82068"
                           yFract="0.63761442"
                           z3="10.50058"
                           zFract="0.6235657"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s10;s8s13s16;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s5s6s14;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.722">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52439"
                           xFract="0.99117617"
                           y3="4.39716"
                           yFract="0.99397788"
                           z3="4.35939"
                           zFract="0.25887771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29527"
                           xFract="0.30243806"
                           y3="0.43238"
                           yFract="0.09773972"
                           z3="6.29508"
                           zFract="0.37382658"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.15949"
                           xFract="0.46577094"
                           y3="2.11266"
                           yFract="0.47756671"
                           z3="16.78728"
                           zFract="0.99689464"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14424"
                           xFract="0.12950751"
                           y3="1.39566"
                           yFract="0.31548869"
                           z3="2.23942"
                           zFract="0.13298556"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85648"
                           xFract="0.77179653"
                           y3="3.61303"
                           yFract="0.81672527"
                           z3="12.69122"
                           zFract="0.75365451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85402"
                           xFract="0.51646706"
                           y3="1.35824"
                           yFract="0.30703035"
                           z3="14.62391"
                           zFract="0.86842523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61918"
                           xFract="0.97169637"
                           y3="4.06063"
                           yFract="0.91790534"
                           z3="8.1764"
                           zFract="0.48554676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49205"
                           xFract="0.93572035"
                           y3="0.49843"
                           yFract="0.11267101"
                           z3="10.4140"
                           zFract="0.61842424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95645"
                           xFract="0.99644711"
                           y3="1.9634"
                           yFract="0.44382713"
                           z3="4.28459"
                           zFract="0.25443579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05641"
                           xFract="0.28784728"
                           y3="2.64446"
                           yFract="0.59777975"
                           z3="6.23266"
                           zFract="0.37011984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38449"
                           xFract="0.41864898"
                           y3="4.36999"
                           yFract="0.98783546"
                           z3="0.00555"
                           zFract="0.00032958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55716"
                           xFract="0.09240433"
                           y3="3.51463"
                           yFract="0.79448121"
                           z3="2.05845"
                           zFract="0.12223885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11808"
                           xFract="0.78866105"
                           y3="1.57709"
                           yFract="0.35650163"
                           z3="12.72018"
                           zFract="0.75537426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50093"
                           xFract="0.49776306"
                           y3="3.53637"
                           yFract="0.79939599"
                           z3="14.81195"
                           zFract="0.87959179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.66865"
                           xFract="0.91682283"
                           y3="1.7574"
                           yFract="0.3972608"
                           z3="8.35771"
                           zFract="0.49631366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.37769"
                           xFract="0.99661671"
                           y3="2.96734"
                           yFract="0.67076748"
                           z3="10.49041"
                           zFract="0.62296176"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06502"
                           xFract="0.48912041"
                           y3="4.21492"
                           yFract="0.95278201"
                           z3="4.35053"
                           zFract="0.25835156"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72123"
                           xFract="0.75915858"
                           y3="0.27138"
                           yFract="0.06134623"
                           z3="6.38946"
                           zFract="0.37943124"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.54214"
                           xFract="0.92224338"
                           y3="2.02448"
                           yFract="0.45763416"
                           z3="0.12877"
                           zFract="0.00764687"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.32372"
                           xFract="0.60059758"
                           y3="1.28905"
                           yFract="0.29139006"
                           z3="2.14889"
                           zFract="0.12760953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6567"
                           xFract="0.30033085"
                           y3="3.79464"
                           yFract="0.85777762"
                           z3="12.55571"
                           zFract="0.74560739"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.74395"
                           xFract="0.00630156"
                           y3="1.34431"
                           yFract="0.3038809"
                           z3="14.76413"
                           zFract="0.87675205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.07492"
                           xFract="0.41450094"
                           y3="3.7971"
                           yFract="0.85833384"
                           z3="8.33156"
                           zFract="0.49476077"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91151"
                           xFract="0.45704472"
                           y3="0.73292"
                           yFract="0.16567687"
                           z3="10.48161"
                           zFract="0.62243918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.42732"
                           xFract="0.51427614"
                           y3="2.07792"
                           yFract="0.4697138"
                           z3="4.15601"
                           zFract="0.2468002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56594"
                           xFract="0.79962874"
                           y3="2.63046"
                           yFract="0.59461563"
                           z3="6.45065"
                           zFract="0.38306494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17708"
                           xFract="0.92265501"
                           y3="4.39247"
                           yFract="0.99291763"
                           z3="0.01335"
                           zFract="0.00079278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09043"
                           xFract="0.60884997"
                           y3="3.49818"
                           yFract="0.79076327"
                           z3="2.13349"
                           zFract="0.12669502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47815"
                           xFract="0.24630751"
                           y3="1.35105"
                           yFract="0.30540474"
                           z3="12.47635"
                           zFract="0.74089468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10813"
                           xFract="0.99837079"
                           y3="3.44975"
                           yFract="0.77981613"
                           z3="14.72279"
                           zFract="0.87429711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1505"
                           xFract="0.42198941"
                           y3="1.74087"
                           yFract="0.39352364"
                           z3="8.44883"
                           zFract="0.50172472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7157"
                           xFract="0.45884532"
                           y3="2.82005"
                           yFract="0.63747201"
                           z3="10.49326"
                           zFract="0.62313101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s10;s8s13s16;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s5s6s14;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.723">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52302"
                           xFract="0.99171836"
                           y3="4.40433"
                           yFract="0.99559865"
                           z3="4.3638"
                           zFract="0.25913959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29723"
                           xFract="0.30283984"
                           y3="0.43254"
                           yFract="0.09777588"
                           z3="6.31381"
                           zFract="0.37493884"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.15412"
                           xFract="0.46348658"
                           y3="2.10175"
                           yFract="0.47510051"
                           z3="16.79432"
                           zFract="0.9973127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1403"
                           xFract="0.1293701"
                           y3="1.38762"
                           yFract="0.31367125"
                           z3="2.22422"
                           zFract="0.13208292"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8506"
                           xFract="0.77010178"
                           y3="3.60822"
                           yFract="0.81563797"
                           z3="12.6823"
                           zFract="0.7531248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85574"
                           xFract="0.5161505"
                           y3="1.35246"
                           yFract="0.30572378"
                           z3="14.61724"
                           zFract="0.86802914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61716"
                           xFract="0.971935"
                           y3="4.06624"
                           yFract="0.91917348"
                           z3="8.18737"
                           zFract="0.4861982"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48946"
                           xFract="0.93560325"
                           y3="0.50188"
                           yFract="0.11345088"
                           z3="10.41138"
                           zFract="0.61826865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95409"
                           xFract="0.99647564"
                           y3="1.96774"
                           yFract="0.44480819"
                           z3="4.28547"
                           zFract="0.25448805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0521"
                           xFract="0.28986875"
                           y3="2.65488"
                           yFract="0.60013519"
                           z3="6.2258"
                           zFract="0.36971246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38957"
                           xFract="0.41682489"
                           y3="4.36265"
                           yFract="0.98617625"
                           z3="0.00998"
                           zFract="0.00059265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56034"
                           xFract="0.09232544"
                           y3="3.51944"
                           yFract="0.79556851"
                           z3="2.04937"
                           zFract="0.12169964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11584"
                           xFract="0.78736129"
                           y3="1.56947"
                           yFract="0.35477913"
                           z3="12.72205"
                           zFract="0.75548531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49834"
                           xFract="0.49807207"
                           y3="3.54359"
                           yFract="0.80102807"
                           z3="14.81775"
                           zFract="0.87993621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67103"
                           xFract="0.91785727"
                           y3="1.76243"
                           yFract="0.39839783"
                           z3="8.38343"
                           zFract="0.49784101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.38469"
                           xFract="0.99751236"
                           y3="2.96314"
                           yFract="0.66981807"
                           z3="10.49378"
                           zFract="0.62316189"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06228"
                           xFract="0.48828563"
                           y3="4.21228"
                           yFract="0.95218524"
                           z3="4.34858"
                           zFract="0.25823577"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72038"
                           xFract="0.75827786"
                           y3="0.26506"
                           yFract="0.05991759"
                           z3="6.3892"
                           zFract="0.3794158"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53724"
                           xFract="0.9205992"
                           y3="2.01842"
                           yFract="0.4562643"
                           z3="0.12628"
                           zFract="0.007499"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.31337"
                           xFract="0.59850925"
                           y3="1.2885"
                           yFract="0.29126573"
                           z3="2.15073"
                           zFract="0.1277188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66048"
                           xFract="0.2988935"
                           y3="3.78847"
                           yFract="0.8563829"
                           z3="12.55781"
                           zFract="0.7457321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.73381"
                           xFract="0.00838608"
                           y3="1.34519"
                           yFract="0.30407982"
                           z3="14.75504"
                           zFract="0.87621225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06731"
                           xFract="0.41630266"
                           y3="3.79986"
                           yFract="0.85895773"
                           z3="8.31878"
                           zFract="0.49400184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90468"
                           xFract="0.45625808"
                           y3="0.73779"
                           yFract="0.16677773"
                           z3="10.48077"
                           zFract="0.6223893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.43618"
                           xFract="0.51519909"
                           y3="2.07074"
                           yFract="0.46809076"
                           z3="4.15648"
                           zFract="0.24682811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56605"
                           xFract="0.8004471"
                           y3="2.63751"
                           yFract="0.59620928"
                           z3="6.43834"
                           zFract="0.38233392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17551"
                           xFract="0.92127731"
                           y3="4.3830"
                           yFract="0.99077693"
                           z3="0.01587"
                           zFract="0.00094242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09643"
                           xFract="0.61116273"
                           y3="3.50825"
                           yFract="0.7930396"
                           z3="2.13847"
                           zFract="0.12699075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.48475"
                           xFract="0.24697905"
                           y3="1.34556"
                           yFract="0.30416373"
                           z3="12.47532"
                           zFract="0.74083352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10663"
                           xFract="0.99934868"
                           y3="3.4610"
                           yFract="0.78235919"
                           z3="14.72645"
                           zFract="0.87451446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15485"
                           xFract="0.42367738"
                           y3="1.74827"
                           yFract="0.39519641"
                           z3="8.44665"
                           zFract="0.50159526"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71591"
                           xFract="0.45889321"
                           y3="2.82011"
                           yFract="0.63748558"
                           z3="10.48673"
                           zFract="0.62274323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s10;s8s13s16;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s5s6s14;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.724">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52278"
                           xFract="0.99226815"
                           y3="4.40961"
                           yFract="0.9967922"
                           z3="4.36721"
                           zFract="0.25934209"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29895"
                           xFract="0.30327489"
                           y3="0.43341"
                           yFract="0.09797255"
                           z3="6.33221"
                           zFract="0.37603151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.14711"
                           xFract="0.46095689"
                           y3="2.09151"
                           yFract="0.47278576"
                           z3="16.80187"
                           zFract="0.99776105"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13674"
                           xFract="0.12910292"
                           y3="1.37909"
                           yFract="0.31174305"
                           z3="2.20816"
                           zFract="0.13112922"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.84415"
                           xFract="0.76833953"
                           y3="3.6038"
                           yFract="0.81463882"
                           z3="12.67279"
                           zFract="0.75256006"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85647"
                           xFract="0.51556439"
                           y3="1.34601"
                           yFract="0.30426576"
                           z3="14.61141"
                           zFract="0.86768293"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61419"
                           xFract="0.97196731"
                           y3="4.07167"
                           yFract="0.92040093"
                           z3="8.20074"
                           zFract="0.48699216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48643"
                           xFract="0.9355074"
                           y3="0.50628"
                           yFract="0.1144455"
                           z3="10.40903"
                           zFract="0.6181291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.95005"
                           xFract="0.99632447"
                           y3="1.9734"
                           yFract="0.44608763"
                           z3="4.28593"
                           zFract="0.25451536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04743"
                           xFract="0.29177533"
                           y3="2.66366"
                           yFract="0.60211991"
                           z3="6.21968"
                           zFract="0.36934903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39454"
                           xFract="0.41493757"
                           y3="4.35456"
                           yFract="0.98434751"
                           z3="0.01469"
                           zFract="0.00087235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56307"
                           xFract="0.09235161"
                           y3="3.5244"
                           yFract="0.79668972"
                           z3="2.04137"
                           zFract="0.12122457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11432"
                           xFract="0.78616066"
                           y3="1.56148"
                           yFract="0.35297299"
                           z3="12.72195"
                           zFract="0.75547937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49642"
                           xFract="0.49848624"
                           y3="3.55058"
                           yFract="0.80260815"
                           z3="14.82289"
                           zFract="0.88024145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67364"
                           xFract="0.91884066"
                           y3="1.76661"
                           yFract="0.39934272"
                           z3="8.40931"
                           zFract="0.49937787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.39088"
                           xFract="0.99816128"
                           y3="2.95816"
                           yFract="0.66869235"
                           z3="10.49715"
                           zFract="0.62336201"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05874"
                           xFract="0.48731119"
                           y3="4.20979"
                           yFract="0.95162237"
                           z3="4.34498"
                           zFract="0.25802198"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72039"
                           xFract="0.75775086"
                           y3="0.26038"
                           yFract="0.05885968"
                           z3="6.38887"
                           zFract="0.3793962"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53299"
                           xFract="0.91919981"
                           y3="2.0134"
                           yFract="0.45512953"
                           z3="0.12335"
                           zFract="0.00732501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.30401"
                           xFract="0.59654918"
                           y3="1.28737"
                           yFract="0.29101029"
                           z3="2.1522"
                           zFract="0.12780609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66392"
                           xFract="0.29745602"
                           y3="3.78171"
                           yFract="0.8548548"
                           z3="12.5604"
                           zFract="0.7458859"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.72289"
                           xFract="0.01055661"
                           y3="1.34548"
                           yFract="0.30414538"
                           z3="14.74614"
                           zFract="0.87568373"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05957"
                           xFract="0.41828693"
                           y3="3.80401"
                           yFract="0.85989584"
                           z3="8.30725"
                           zFract="0.49331714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89917"
                           xFract="0.4556869"
                           y3="0.74228"
                           yFract="0.1677927"
                           z3="10.48007"
                           zFract="0.62234773"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.44456"
                           xFract="0.51605747"
                           y3="2.06382"
                           yFract="0.4665265"
                           z3="4.1582"
                           zFract="0.24693025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56578"
                           xFract="0.80106222"
                           y3="2.64342"
                           yFract="0.59754524"
                           z3="6.42406"
                           zFract="0.38148592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17446"
                           xFract="0.91996637"
                           y3="4.37322"
                           yFract="0.98856617"
                           z3="0.01844"
                           zFract="0.00109504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1020"
                           xFract="0.61346024"
                           y3="3.51893"
                           yFract="0.79545381"
                           z3="2.14325"
                           zFract="0.12727461"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49135"
                           xFract="0.24775344"
                           y3="1.34098"
                           yFract="0.30312842"
                           z3="12.47489"
                           zFract="0.74080798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00279"
                           xFract="0.00043895"
                           y3="3.47281"
                           yFract="0.78502771"
                           z3="14.73064"
                           zFract="0.87476328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.15971"
                           xFract="0.42546405"
                           y3="1.75566"
                           yFract="0.39686692"
                           z3="8.44343"
                           zFract="0.50140405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71588"
                           xFract="0.45897776"
                           y3="2.82091"
                           yFract="0.63766642"
                           z3="10.48102"
                           zFract="0.62240415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s8s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.725">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52365"
                           xFract="0.9928284"
                           y3="4.41306"
                           yFract="0.99757207"
                           z3="4.36966"
                           zFract="0.25948758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30042"
                           xFract="0.30374237"
                           y3="0.4350"
                           yFract="0.09833197"
                           z3="6.35012"
                           zFract="0.37709507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.13846"
                           xFract="0.45818301"
                           y3="2.08195"
                           yFract="0.47062472"
                           z3="16.80984"
                           zFract="0.99823434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13365"
                           xFract="0.1287053"
                           y3="1.37022"
                           yFract="0.30973798"
                           z3="2.19141"
                           zFract="0.13013454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8372"
                           xFract="0.76652234"
                           y3="3.59976"
                           yFract="0.81372558"
                           z3="12.66278"
                           zFract="0.75196563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85623"
                           xFract="0.5147251"
                           y3="1.3390"
                           yFract="0.30268115"
                           z3="14.60652"
                           zFract="0.86739254"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61033"
                           xFract="0.97178808"
                           y3="4.07677"
                           yFract="0.92155379"
                           z3="8.2163"
                           zFract="0.48791617"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48298"
                           xFract="0.93542765"
                           y3="0.51155"
                           yFract="0.11563679"
                           z3="10.40705"
                           zFract="0.61801152"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.94445"
                           xFract="0.99601032"
                           y3="1.98032"
                           yFract="0.44765189"
                           z3="4.28584"
                           zFract="0.25451002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.04245"
                           xFract="0.29354368"
                           y3="2.67068"
                           yFract="0.60370678"
                           z3="6.21428"
                           zFract="0.36902836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39937"
                           xFract="0.41299514"
                           y3="4.34574"
                           yFract="0.98235375"
                           z3="0.01968"
                           zFract="0.00116868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56532"
                           xFract="0.09247401"
                           y3="3.52938"
                           yFract="0.79781544"
                           z3="2.03449"
                           zFract="0.12081601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11355"
                           xFract="0.78506729"
                           y3="1.55314"
                           yFract="0.35108774"
                           z3="12.71985"
                           zFract="0.75535467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49523"
                           xFract="0.49901168"
                           y3="3.55729"
                           yFract="0.80412495"
                           z3="14.82735"
                           zFract="0.8805063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67643"
                           xFract="0.91976774"
                           y3="1.76998"
                           yFract="0.40010451"
                           z3="8.43505"
                           zFract="0.50090641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.3962"
                           xFract="0.99856302"
                           y3="2.9525"
                           yFract="0.66741291"
                           z3="10.50062"
                           zFract="0.62356807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05445"
                           xFract="0.48621253"
                           y3="4.2075"
                           yFract="0.95110472"
                           z3="4.33978"
                           zFract="0.25771319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72133"
                           xFract="0.75760937"
                           y3="0.2575"
                           yFract="0.05820866"
                           z3="6.38851"
                           zFract="0.37937482"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52935"
                           xFract="0.9180306"
                           y3="2.00936"
                           yFract="0.45421629"
                           z3="0.11994"
                           zFract="0.00712251"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29573"
                           xFract="0.5947361"
                           y3="1.28567"
                           yFract="0.29062601"
                           z3="2.15325"
                           zFract="0.12786844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66702"
                           xFract="0.29601728"
                           y3="3.77435"
                           yFract="0.85319107"
                           z3="12.5635"
                           zFract="0.74606999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.71126"
                           xFract="0.01280623"
                           y3="1.34524"
                           yFract="0.30409113"
                           z3="14.73746"
                           zFract="0.87516828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05176"
                           xFract="0.42044201"
                           y3="3.80955"
                           yFract="0.86114816"
                           z3="8.29707"
                           zFract="0.49271261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89499"
                           xFract="0.45532409"
                           y3="0.74631"
                           yFract="0.16870368"
                           z3="10.4795"
                           zFract="0.62231388"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.45234"
                           xFract="0.51683568"
                           y3="2.05723"
                           yFract="0.46503684"
                           z3="4.16118"
                           zFract="0.24710722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56525"
                           xFract="0.80150438"
                           y3="2.64825"
                           yFract="0.59863706"
                           z3="6.40811"
                           zFract="0.38053875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17386"
                           xFract="0.91871075"
                           y3="4.36315"
                           yFract="0.98628984"
                           z3="0.02101"
                           zFract="0.00124766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10707"
                           xFract="0.61571639"
                           y3="3.53011"
                           yFract="0.79798105"
                           z3="2.14785"
                           zFract="0.12754777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49791"
                           xFract="0.24861946"
                           y3="1.33728"
                           yFract="0.30229204"
                           z3="12.47503"
                           zFract="0.74081629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.0038"
                           xFract="0.0016224"
                           y3="3.48503"
                           yFract="0.78779004"
                           z3="14.73527"
                           zFract="0.87503823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.1651"
                           xFract="0.42735222"
                           y3="1.76303"
                           yFract="0.39853291"
                           z3="8.43917"
                           zFract="0.50115107"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71563"
                           xFract="0.45910852"
                           y3="2.8225"
                           yFract="0.63802583"
                           z3="10.47612"
                           zFract="0.62211317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s8s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s4s9s10s17s20;s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.726">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52563"
                           xFract="0.9934059"
                           y3="4.41474"
                           yFract="0.99795183"
                           z3="4.37116"
                           zFract="0.25957665"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30161"
                           xFract="0.30423529"
                           y3="0.4373"
                           yFract="0.09885188"
                           z3="6.3674"
                           zFract="0.37812123"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.12822"
                           xFract="0.45517471"
                           y3="2.07307"
                           yFract="0.46861739"
                           z3="16.81815"
                           zFract="0.99872782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13111"
                           xFract="0.12817853"
                           y3="1.36116"
                           yFract="0.30768997"
                           z3="2.17414"
                           zFract="0.12910898"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82982"
                           xFract="0.76465827"
                           y3="3.59605"
                           yFract="0.81288693"
                           z3="12.65233"
                           zFract="0.75134506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85509"
                           xFract="0.51366215"
                           y3="1.33157"
                           yFract="0.3010016"
                           z3="14.60266"
                           zFract="0.86716332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60564"
                           xFract="0.97139325"
                           y3="4.0814"
                           yFract="0.9226004"
                           z3="8.23385"
                           zFract="0.48895836"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47914"
                           xFract="0.93536197"
                           y3="0.51762"
                           yFract="0.11700891"
                           z3="10.40557"
                           zFract="0.61792363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.93741"
                           xFract="0.99554312"
                           y3="1.98838"
                           yFract="0.44947385"
                           z3="4.28511"
                           zFract="0.25446667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03724"
                           xFract="0.29515021"
                           y3="2.67587"
                           yFract="0.60487998"
                           z3="6.2096"
                           zFract="0.36875044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40402"
                           xFract="0.41100771"
                           y3="4.33621"
                           yFract="0.98019949"
                           z3="0.02491"
                           zFract="0.00147925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56705"
                           xFract="0.09268803"
                           y3="3.53427"
                           yFract="0.79892083"
                           z3="2.02876"
                           zFract="0.12047574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11354"
                           xFract="0.7840854"
                           y3="1.54447"
                           yFract="0.34912789"
                           z3="12.71577"
                           zFract="0.75511238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49482"
                           xFract="0.49965365"
                           y3="3.56368"
                           yFract="0.80556941"
                           z3="14.83112"
                           zFract="0.88073018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.67934"
                           xFract="0.92063467"
                           y3="1.77261"
                           yFract="0.40069902"
                           z3="8.46037"
                           zFract="0.50241001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40058"
                           xFract="0.99871972"
                           y3="2.9463"
                           yFract="0.6660114"
                           z3="10.50426"
                           zFract="0.62378423"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04942"
                           xFract="0.48499387"
                           y3="4.20543"
                           yFract="0.95063679"
                           z3="4.33307"
                           zFract="0.25731472"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72325"
                           xFract="0.7578756"
                           y3="0.25653"
                           yFract="0.05798939"
                           z3="6.38811"
                           zFract="0.37935107"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52629"
                           xFract="0.91707667"
                           y3="2.00622"
                           yFract="0.45350649"
                           z3="0.11601"
                           zFract="0.00688913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2886"
                           xFract="0.59308938"
                           y3="1.28345"
                           yFract="0.29012417"
                           z3="2.15384"
                           zFract="0.12790348"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66979"
                           xFract="0.29457194"
                           y3="3.76636"
                           yFract="0.85138493"
                           z3="12.56708"
                           zFract="0.74628258"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.69901"
                           xFract="0.01512749"
                           y3="1.34456"
                           yFract="0.30393742"
                           z3="14.72907"
                           zFract="0.87467005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04395"
                           xFract="0.42275081"
                           y3="3.81645"
                           yFract="0.86270791"
                           z3="8.28833"
                           zFract="0.4921936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89214"
                           xFract="0.45516401"
                           y3="0.74983"
                           yFract="0.16949937"
                           z3="10.47903"
                           zFract="0.62228597"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.45944"
                           xFract="0.51752373"
                           y3="2.05102"
                           yFract="0.46363307"
                           z3="4.16538"
                           zFract="0.24735663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56459"
                           xFract="0.8018058"
                           y3="2.65206"
                           yFract="0.59949831"
                           z3="6.39081"
                           zFract="0.37951141"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17361"
                           xFract="0.917492"
                           y3="4.3528"
                           yFract="0.98395023"
                           z3="0.02352"
                           zFract="0.00139671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11158"
                           xFract="0.61790699"
                           y3="3.54168"
                           yFract="0.80059645"
                           z3="2.1523"
                           zFract="0.12781203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50437"
                           xFract="0.24956537"
                           y3="1.33446"
                           yFract="0.30165458"
                           z3="12.47569"
                           zFract="0.74085549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00463"
                           xFract="0.00287499"
                           y3="3.49755"
                           yFract="0.79062018"
                           z3="14.74026"
                           zFract="0.87533455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17102"
                           xFract="0.42934414"
                           y3="1.7704"
                           yFract="0.4001989"
                           z3="8.43388"
                           zFract="0.50083693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71513"
                           xFract="0.45928077"
                           y3="2.82489"
                           yFract="0.63856609"
                           z3="10.47203"
                           zFract="0.62187028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s8s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.727">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.52865"
                           xFract="0.9940005"
                           y3="4.41477"
                           yFract="0.99795862"
                           z3="4.37172"
                           zFract="0.25960991"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3025"
                           xFract="0.30474521"
                           y3="0.44027"
                           yFract="0.09952325"
                           z3="6.38393"
                           zFract="0.37910285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.11646"
                           xFract="0.45194572"
                           y3="2.06487"
                           yFract="0.46676378"
                           z3="16.82672"
                           zFract="0.99923674"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12919"
                           xFract="0.12752361"
                           y3="1.35204"
                           yFract="0.3056284"
                           z3="2.1565"
                           zFract="0.12806144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82211"
                           xFract="0.76276577"
                           y3="3.59266"
                           yFract="0.81212062"
                           z3="12.64154"
                           zFract="0.75070431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85314"
                           xFract="0.51240673"
                           y3="1.32384"
                           yFract="0.29925423"
                           z3="14.5999"
                           zFract="0.86699942"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60018"
                           xFract="0.97078213"
                           y3="4.08545"
                           yFract="0.9235159"
                           z3="8.25315"
                           zFract="0.49010447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47498"
                           xFract="0.9353139"
                           y3="0.5244"
                           yFract="0.11854152"
                           z3="10.40472"
                           zFract="0.61787315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.9291"
                           xFract="0.99494258"
                           y3="1.99746"
                           yFract="0.45152638"
                           z3="4.28363"
                           zFract="0.25437878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03183"
                           xFract="0.29657889"
                           y3="2.67914"
                           yFract="0.60561916"
                           z3="6.2056"
                           zFract="0.36851291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40845"
                           xFract="0.408991"
                           y3="4.32604"
                           yFract="0.97790056"
                           z3="0.03036"
                           zFract="0.0018029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56824"
                           xFract="0.09298176"
                           y3="3.53893"
                           yFract="0.79997422"
                           z3="2.02424"
                           zFract="0.12020732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1143"
                           xFract="0.78321809"
                           y3="1.53548"
                           yFract="0.3470957"
                           z3="12.70974"
                           zFract="0.7547543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49524"
                           xFract="0.50041741"
                           y3="3.56971"
                           yFract="0.80693249"
                           z3="14.83419"
                           zFract="0.88091248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68233"
                           xFract="0.92144041"
                           y3="1.77456"
                           yFract="0.40113982"
                           z3="8.48494"
                           zFract="0.50386907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40395"
                           xFract="0.99863235"
                           y3="2.93969"
                           yFract="0.66451721"
                           z3="10.5082"
                           zFract="0.6240182"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04371"
                           xFract="0.48367035"
                           y3="4.20361"
                           yFract="0.95022538"
                           z3="4.32495"
                           zFract="0.25683252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7262"
                           xFract="0.75857291"
                           y3="0.25759"
                           yFract="0.058229"
                           z3="6.38767"
                           zFract="0.37932494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52375"
                           xFract="0.91631607"
                           y3="2.00389"
                           yFract="0.45297979"
                           z3="0.11155"
                           zFract="0.00662428"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28269"
                           xFract="0.59162837"
                           y3="1.28076"
                           yFract="0.2895161"
                           z3="2.15394"
                           zFract="0.12790942"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67225"
                           xFract="0.29311947"
                           y3="3.75777"
                           yFract="0.84944316"
                           z3="12.57115"
                           zFract="0.74652428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.68625"
                           xFract="0.01750677"
                           y3="1.34351"
                           yFract="0.30370007"
                           z3="14.7210"
                           zFract="0.87419082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03621"
                           xFract="0.42519396"
                           y3="3.82466"
                           yFract="0.86456378"
                           z3="8.28113"
                           zFract="0.49176603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89059"
                           xFract="0.45519513"
                           y3="0.75279"
                           yFract="0.17016848"
                           z3="10.47865"
                           zFract="0.62226341"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.46572"
                           xFract="0.51809871"
                           y3="2.04523"
                           yFract="0.46232424"
                           z3="4.17075"
                           zFract="0.24767552"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5639"
                           xFract="0.80199736"
                           y3="2.65495"
                           yFract="0.60015159"
                           z3="6.37249"
                           zFract="0.37842349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17364"
                           xFract="0.91630094"
                           y3="4.34221"
                           yFract="0.98155636"
                           z3="0.02594"
                           zFract="0.00154042"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11549"
                           xFract="0.62001065"
                           y3="3.55352"
                           yFract="0.80327288"
                           z3="2.15664"
                           zFract="0.12806976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51069"
                           xFract="0.25057882"
                           y3="1.33248"
                           yFract="0.30120701"
                           z3="12.47683"
                           zFract="0.74092319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00529"
                           xFract="0.00417894"
                           y3="3.51023"
                           yFract="0.79348649"
                           z3="14.74551"
                           zFract="0.87564632"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.17747"
                           xFract="0.43144095"
                           y3="1.77778"
                           yFract="0.40186715"
                           z3="8.42758"
                           zFract="0.50046281"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7144"
                           xFract="0.45950067"
                           y3="2.8281"
                           yFract="0.63929171"
                           z3="10.46874"
                           zFract="0.62167491"/>
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                  <bondArray>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s8s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s4s12s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.728">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53266"
                           xFract="0.99461711"
                           y3="4.41328"
                           yFract="0.9976218"
                           z3="4.37135"
                           zFract="0.25958794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30304"
                           xFract="0.30525442"
                           y3="0.44384"
                           yFract="0.10033025"
                           z3="6.39957"
                           zFract="0.38003161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.10325"
                           xFract="0.44850971"
                           y3="2.05735"
                           yFract="0.46506388"
                           z3="16.83544"
                           zFract="0.99975457"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12797"
                           xFract="0.12674409"
                           y3="1.34303"
                           yFract="0.30359169"
                           z3="2.13867"
                           zFract="0.12700263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81416"
                           xFract="0.76086019"
                           y3="3.58957"
                           yFract="0.81142213"
                           z3="12.6305"
                           zFract="0.75004871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85048"
                           xFract="0.5109931"
                           y3="1.31594"
                           yFract="0.29746844"
                           z3="14.59827"
                           zFract="0.86690263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59405"
                           xFract="0.9699562"
                           y3="4.08876"
                           yFract="0.92426412"
                           z3="8.27392"
                           zFract="0.49133788"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47055"
                           xFract="0.93528531"
                           y3="0.53182"
                           yFract="0.12021881"
                           z3="10.40468"
                           zFract="0.61787078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.91968"
                           xFract="0.99422195"
                           y3="2.0074"
                           yFract="0.45377332"
                           z3="4.28131"
                           zFract="0.25424101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02629"
                           xFract="0.29781827"
                           y3="2.68051"
                           yFract="0.60592885"
                           z3="6.20228"
                           zFract="0.36831575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41261"
                           xFract="0.40695821"
                           y3="4.31526"
                           yFract="0.97546375"
                           z3="0.03598"
                           zFract="0.00213663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56886"
                           xFract="0.09334979"
                           y3="3.54326"
                           yFract="0.80095301"
                           z3="2.02097"
                           zFract="0.12001314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1158"
                           xFract="0.78246512"
                           y3="1.52622"
                           yFract="0.34500248"
                           z3="12.70183"
                           zFract="0.75428457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49655"
                           xFract="0.5013102"
                           y3="3.57534"
                           yFract="0.80820515"
                           z3="14.83657"
                           zFract="0.88105382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68538"
                           xFract="0.92218894"
                           y3="1.7759"
                           yFract="0.40144273"
                           z3="8.50847"
                           zFract="0.50526638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40626"
                           xFract="0.99830808"
                           y3="2.93282"
                           yFract="0.66296425"
                           z3="10.51255"
                           zFract="0.62427652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03737"
                           xFract="0.48225514"
                           y3="4.20207"
                           yFract="0.94987726"
                           z3="4.31553"
                           zFract="0.25627313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73019"
                           xFract="0.75970665"
                           y3="0.26071"
                           yFract="0.05893428"
                           z3="6.38715"
                           zFract="0.37929406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52168"
                           xFract="0.91573113"
                           y3="2.0023"
                           yFract="0.45262037"
                           z3="0.10651"
                           zFract="0.00632498"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27806"
                           xFract="0.590375"
                           y3="1.27769"
                           yFract="0.28882212"
                           z3="2.15353"
                           zFract="0.12788507"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67442"
                           xFract="0.2916537"
                           y3="3.74856"
                           yFract="0.84736124"
                           z3="12.57569"
                           zFract="0.74679388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.6731"
                           xFract="0.01993076"
                           y3="1.34218"
                           yFract="0.30339943"
                           z3="14.71327"
                           zFract="0.87373178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02862"
                           xFract="0.42775017"
                           y3="3.83413"
                           yFract="0.86670447"
                           z3="8.27554"
                           zFract="0.49143408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8903"
                           xFract="0.45540397"
                           y3="0.75514"
                           yFract="0.17069969"
                           z3="10.47834"
                           zFract="0.622245"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47108"
                           xFract="0.51854446"
                           y3="2.03989"
                           yFract="0.46111714"
                           z3="4.17719"
                           zFract="0.24805795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56328"
                           xFract="0.80210995"
                           y3="2.65702"
                           yFract="0.60061951"
                           z3="6.35345"
                           zFract="0.37729282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17386"
                           xFract="0.9151222"
                           y3="4.3314"
                           yFract="0.97911276"
                           z3="0.02823"
                           zFract="0.00167641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11875"
                           xFract="0.62200401"
                           y3="3.56551"
                           yFract="0.80598322"
                           z3="2.16089"
                           zFract="0.12832214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51683"
                           xFract="0.25165083"
                           y3="1.33133"
                           yFract="0.30094705"
                           z3="12.47841"
                           zFract="0.74101701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.0058"
                           xFract="0.00551226"
                           y3="3.52291"
                           yFract="0.7963528"
                           z3="14.75094"
                           zFract="0.87596877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.18445"
                           xFract="0.43364264"
                           y3="1.78517"
                           yFract="0.40353766"
                           z3="8.42035"
                           zFract="0.50003347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71344"
                           xFract="0.45976597"
                           y3="2.83211"
                           yFract="0.64019817"
                           z3="10.46619"
                           zFract="0.62152348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;;s2;;s4s11;s5s6;s3s5s6;s7s8;s7s8s13s15;s1s10;s2s15;;s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s4s9s10s17s20;s1s2s7s9s10s15s18s25;s11;s4s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.729">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53756"
                           xFract="0.99525197"
                           y3="4.41041"
                           yFract="0.99697304"
                           z3="4.37007"
                           zFract="0.25951193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30322"
                           xFract="0.30575193"
                           y3="0.44793"
                           yFract="0.10125479"
                           z3="6.41419"
                           zFract="0.3808998"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.08871"
                           xFract="0.44488794"
                           y3="2.05049"
                           yFract="0.46351318"
                           z3="0.00465"
                           zFract="0.00027614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1275"
                           xFract="0.125846"
                           y3="1.33427"
                           yFract="0.30161149"
                           z3="2.12082"
                           zFract="0.12594262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.80609"
                           xFract="0.75896277"
                           y3="3.58676"
                           yFract="0.81078693"
                           z3="12.61929"
                           zFract="0.74938302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84727"
                           xFract="0.50946953"
                           y3="1.30802"
                           yFract="0.29567812"
                           z3="14.59778"
                           zFract="0.86687353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58735"
                           xFract="0.96892714"
                           y3="4.09126"
                           yFract="0.92482924"
                           z3="8.2959"
                           zFract="0.49264314"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46592"
                           xFract="0.93527973"
                           y3="0.53979"
                           yFract="0.12202043"
                           z3="10.40561"
                           zFract="0.617926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.90933"
                           xFract="0.99339837"
                           y3="2.01804"
                           yFract="0.45617848"
                           z3="4.27809"
                           zFract="0.25404979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02066"
                           xFract="0.29886053"
                           y3="2.67998"
                           yFract="0.60580905"
                           z3="6.19963"
                           zFract="0.36815839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41646"
                           xFract="0.4049296"
                           y3="4.30398"
                           yFract="0.9729139"
                           z3="0.04172"
                           zFract="0.0024775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5689"
                           xFract="0.0937771"
                           y3="3.54711"
                           yFract="0.80182331"
                           z3="2.01901"
                           zFract="0.11989675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11801"
                           xFract="0.7818195"
                           y3="1.51668"
                           yFract="0.34284596"
                           z3="12.69215"
                           zFract="0.75370973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49876"
                           xFract="0.50232944"
                           y3="3.58053"
                           yFract="0.80937835"
                           z3="14.83826"
                           zFract="0.88115418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.68847"
                           xFract="0.92288428"
                           y3="1.7767"
                           yFract="0.40162357"
                           z3="8.53067"
                           zFract="0.5065847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40745"
                           xFract="0.99775326"
                           y3="2.92585"
                           yFract="0.66138868"
                           z3="10.51742"
                           zFract="0.62456572"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03047"
                           xFract="0.48076308"
                           y3="4.20082"
                           yFract="0.9495947"
                           z3="4.30497"
                           zFract="0.25564603"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73522"
                           xFract="0.76128134"
                           y3="0.26593"
                           yFract="0.06011426"
                           z3="6.38653"
                           zFract="0.37925724"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.5200"
                           xFract="0.915296"
                           y3="2.00136"
                           yFract="0.45240789"
                           z3="0.1009"
                           zFract="0.00599184"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27474"
                           xFract="0.58934416"
                           y3="1.27432"
                           yFract="0.28806034"
                           z3="2.15262"
                           zFract="0.12783103"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67634"
                           xFract="0.29017019"
                           y3="3.73876"
                           yFract="0.84514595"
                           z3="12.58069"
                           zFract="0.7470908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.6597"
                           xFract="0.02237995"
                           y3="1.34064"
                           yFract="0.30305131"
                           z3="14.70593"
                           zFract="0.8732959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02124"
                           xFract="0.43039637"
                           y3="3.84476"
                           yFract="0.86910738"
                           z3="8.27162"
                           zFract="0.49120129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89123"
                           xFract="0.4557793"
                           y3="0.75685"
                           yFract="0.17108624"
                           z3="10.47807"
                           zFract="0.62222896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47539"
                           xFract="0.5188389"
                           y3="2.03503"
                           yFract="0.46001853"
                           z3="4.18461"
                           zFract="0.24849858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56281"
                           xFract="0.80217166"
                           y3="2.65838"
                           yFract="0.60092694"
                           z3="6.33399"
                           zFract="0.37613721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17417"
                           xFract="0.91393735"
                           y3="4.32038"
                           yFract="0.97662169"
                           z3="0.03033"
                           zFract="0.00180111"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12134"
                           xFract="0.62386508"
                           y3="3.57749"
                           yFract="0.80869129"
                           z3="2.16507"
                           zFract="0.12857036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52277"
                           xFract="0.25277073"
                           y3="1.33095"
                           yFract="0.30086115"
                           z3="12.48037"
                           zFract="0.7411334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.0062"
                           xFract="0.00684903"
                           y3="3.53543"
                           yFract="0.79918295"
                           z3="14.75644"
                           zFract="0.87629538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19192"
                           xFract="0.43594365"
                           y3="1.79259"
                           yFract="0.40521495"
                           z3="8.41227"
                           zFract="0.49955364"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71228"
                           xFract="0.46008027"
                           y3="2.8369"
                           yFract="0.64128095"
                           z3="10.46435"
                           zFract="0.62141422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;;s4s11;s5s6;s5s6;s7s8;s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s15s18s25;s3s11s19;s3s4s17s20s25s27;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.730">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54324"
                           xFract="0.99589938"
                           y3="4.4063"
                           yFract="0.99604398"
                           z3="4.36788"
                           zFract="0.25938188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30302"
                           xFract="0.30622252"
                           y3="0.45244"
                           yFract="0.10227428"
                           z3="6.42768"
                           zFract="0.38170089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07295"
                           xFract="0.44110193"
                           y3="2.04429"
                           yFract="0.46211167"
                           z3="0.01341"
                           zFract="0.00079634"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12782"
                           xFract="0.12483733"
                           y3="1.3259"
                           yFract="0.29971946"
                           z3="2.10311"
                           zFract="0.12489093"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.7980"
                           xFract="0.75709308"
                           y3="3.58423"
                           yFract="0.81021502"
                           z3="12.60801"
                           zFract="0.74871317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84366"
                           xFract="0.50787896"
                           y3="1.3002"
                           yFract="0.29391041"
                           z3="14.59841"
                           zFract="0.86691094"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5802"
                           xFract="0.96770487"
                           y3="4.09283"
                           yFract="0.92518414"
                           z3="8.3188"
                           zFract="0.49400303"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46117"
                           xFract="0.93530378"
                           y3="0.54823"
                           yFract="0.12392829"
                           z3="10.40771"
                           zFract="0.61805071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.89826"
                           xFract="0.99249148"
                           y3="2.02919"
                           yFract="0.45869894"
                           z3="4.27391"
                           zFract="0.25380157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.01499"
                           xFract="0.2997049"
                           y3="2.67763"
                           yFract="0.60527783"
                           z3="6.19763"
                           zFract="0.36803962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41993"
                           xFract="0.4029279"
                           y3="4.29228"
                           yFract="0.97026912"
                           z3="0.04751"
                           zFract="0.00282133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56834"
                           xFract="0.09425632"
                           y3="3.55038"
                           yFract="0.80256249"
                           z3="2.01841"
                           zFract="0.11986112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12089"
                           xFract="0.78127792"
                           y3="1.5069"
                           yFract="0.34063519"
                           z3="12.68082"
                           zFract="0.75303691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50191"
                           xFract="0.50347844"
                           y3="3.58524"
                           yFract="0.81044304"
                           z3="14.83927"
                           zFract="0.88121415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69159"
                           xFract="0.92353575"
                           y3="1.77706"
                           yFract="0.40170495"
                           z3="8.55122"
                           zFract="0.50780504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40745"
                           xFract="0.99697338"
                           y3="2.91895"
                           yFract="0.65982894"
                           z3="10.52292"
                           zFract="0.62489233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02309"
                           xFract="0.47921097"
                           y3="4.19987"
                           yFract="0.94937995"
                           z3="4.29341"
                           zFract="0.25495955"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74127"
                           xFract="0.76328967"
                           y3="0.27322"
                           yFract="0.06176216"
                           z3="6.38576"
                           zFract="0.37921152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51863"
                           xFract="0.91498599"
                           y3="2.00099"
                           yFract="0.45232425"
                           z3="0.09467"
                           zFract="0.00562188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27275"
                           xFract="0.58854996"
                           y3="1.27074"
                           yFract="0.28725108"
                           z3="2.15122"
                           zFract="0.1277479"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67804"
                           xFract="0.28866758"
                           y3="3.72841"
                           yFract="0.84280634"
                           z3="12.58614"
                           zFract="0.74741444"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.64622"
                           xFract="0.0248301"
                           y3="1.33897"
                           yFract="0.30267381"
                           z3="14.6990"
                           zFract="0.87288437"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01414"
                           xFract="0.43311095"
                           y3="3.85648"
                           yFract="0.87175669"
                           z3="8.26941"
                           zFract="0.49107006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89329"
                           xFract="0.45630013"
                           y3="0.75789"
                           yFract="0.17132133"
                           z3="10.47782"
                           zFract="0.62221412"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47851"
                           xFract="0.51895577"
                           y3="2.03066"
                           yFract="0.4590307"
                           z3="4.19287"
                           zFract="0.24898909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56257"
                           xFract="0.80221057"
                           y3="2.65914"
                           yFract="0.60109874"
                           z3="6.31441"
                           zFract="0.37497447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1745"
                           xFract="0.91273834"
                           y3="4.3092"
                           yFract="0.97409446"
                           z3="0.03222"
                           zFract="0.00191335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12323"
                           xFract="0.62557217"
                           y3="3.58932"
                           yFract="0.81136546"
                           z3="2.16918"
                           zFract="0.12881443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52849"
                           xFract="0.25393119"
                           y3="1.33131"
                           yFract="0.30094253"
                           z3="12.48264"
                           zFract="0.74126821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00648"
                           xFract="0.00817425"
                           y3="3.54764"
                           yFract="0.80194302"
                           z3="14.76193"
                           zFract="0.8766214"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.19986"
                           xFract="0.43834345"
                           y3="1.80007"
                           yFract="0.4069058"
                           z3="8.40344"
                           zFract="0.49902928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71091"
                           xFract="0.46043711"
                           y3="2.84243"
                           yFract="0.64253101"
                           z3="10.46316"
                           zFract="0.62134355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;;s4s11;s5s6;s5s6;s7s8;s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s15s18s25;s3s11s19;s3s4s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.731">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54958"
                           xFract="0.99655506"
                           y3="4.40112"
                           yFract="0.99487304"
                           z3="4.36481"
                           zFract="0.25919957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3024"
                           xFract="0.30664141"
                           y3="0.45722"
                           yFract="0.1033548"
                           z3="6.43991"
                           zFract="0.38242716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05612"
                           xFract="0.43717992"
                           y3="2.03874"
                           yFract="0.46085709"
                           z3="0.02205"
                           zFract="0.00130942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.12897"
                           xFract="0.12372609"
                           y3="1.31806"
                           yFract="0.29794723"
                           z3="2.08576"
                           zFract="0.12386062"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.79003"
                           xFract="0.75527401"
                           y3="3.58194"
                           yFract="0.80969736"
                           z3="12.59676"
                           zFract="0.7480451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83982"
                           xFract="0.5062705"
                           y3="1.29262"
                           yFract="0.29219695"
                           z3="14.60014"
                           zFract="0.86701368"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57274"
                           xFract="0.96631115"
                           y3="4.09342"
                           yFract="0.92531751"
                           z3="8.34233"
                           zFract="0.49540033"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45639"
                           xFract="0.93536717"
                           y3="0.55707"
                           yFract="0.12592657"
                           z3="10.41116"
                           zFract="0.61825558"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.88669"
                           xFract="0.99152627"
                           y3="2.04069"
                           yFract="0.46129851"
                           z3="4.2687"
                           zFract="0.25349218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.00932"
                           xFract="0.30035601"
                           y3="2.67357"
                           yFract="0.60436007"
                           z3="6.19626"
                           zFract="0.36795826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42299"
                           xFract="0.4009703"
                           y3="4.28026"
                           yFract="0.967552"
                           z3="0.05328"
                           zFract="0.00316398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5672"
                           xFract="0.09476884"
                           y3="3.55294"
                           yFract="0.80314118"
                           z3="2.01919"
                           zFract="0.11990744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12437"
                           xFract="0.7808278"
                           y3="1.49689"
                           yFract="0.33837244"
                           z3="12.66803"
                           zFract="0.75227739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50602"
                           xFract="0.50475887"
                           y3="3.58945"
                           yFract="0.81139471"
                           z3="14.83962"
                           zFract="0.88123494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69474"
                           xFract="0.92415128"
                           y3="1.77705"
                           yFract="0.40170269"
                           z3="8.56985"
                           zFract="0.50891136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40624"
                           xFract="0.9959815"
                           y3="2.91227"
                           yFract="0.65831892"
                           z3="10.52917"
                           zFract="0.62526348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01533"
                           xFract="0.4776195"
                           y3="4.19923"
                           yFract="0.94923528"
                           z3="4.28104"
                           zFract="0.25422497"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74832"
                           xFract="0.76572208"
                           y3="0.28253"
                           yFract="0.06386669"
                           z3="6.38481"
                           zFract="0.3791551"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51747"
                           xFract="0.91477359"
                           y3="2.00112"
                           yFract="0.45235363"
                           z3="0.08784"
                           zFract="0.00521628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27207"
                           xFract="0.58800204"
                           y3="1.26707"
                           yFract="0.28642147"
                           z3="2.14937"
                           zFract="0.12763804"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67957"
                           xFract="0.28714061"
                           y3="3.71755"
                           yFract="0.84035144"
                           z3="12.59203"
                           zFract="0.74776421"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.63281"
                           xFract="0.02726204"
                           y3="1.33726"
                           yFract="0.30228727"
                           z3="14.69249"
                           zFract="0.87249778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00739"
                           xFract="0.43586665"
                           y3="3.86917"
                           yFract="0.87462526"
                           z3="8.26891"
                           zFract="0.49104036"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8964"
                           xFract="0.45695077"
                           y3="0.75826"
                           yFract="0.17140497"
                           z3="10.47758"
                           zFract="0.62219987"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.48033"
                           xFract="0.51887578"
                           y3="2.0268"
                           yFract="0.45815814"
                           z3="4.2018"
                           zFract="0.24951939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56262"
                           xFract="0.80225314"
                           y3="2.65943"
                           yFract="0.60116429"
                           z3="6.29501"
                           zFract="0.37382243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17475"
                           xFract="0.91150783"
                           y3="4.29788"
                           yFract="0.97153557"
                           z3="0.03386"
                           zFract="0.00201074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12441"
                           xFract="0.62710522"
                           y3="3.60084"
                           yFract="0.81396956"
                           z3="2.17323"
                           zFract="0.12905494"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53398"
                           xFract="0.25512236"
                           y3="1.33234"
                           yFract="0.30117536"
                           z3="12.48519"
                           zFract="0.74141964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00664"
                           xFract="0.00946984"
                           y3="3.55938"
                           yFract="0.80459684"
                           z3="14.7673"
                           zFract="0.87694029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.20821"
                           xFract="0.44083143"
                           y3="1.80762"
                           yFract="0.40861248"
                           z3="8.3940"
                           zFract="0.4984687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70935"
                           xFract="0.46083247"
                           y3="2.84863"
                           yFract="0.64393252"
                           z3="10.46255"
                           zFract="0.62130733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4s11;s5s6;s5s6;s7s8;s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s15s18s25;s3s11s19;s3s4s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.732">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.55646"
                           xFract="0.9972136"
                           y3="4.39503"
                           yFract="0.9934964"
                           z3="4.36086"
                           zFract="0.258965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30138"
                           xFract="0.30699781"
                           y3="0.46214"
                           yFract="0.10446696"
                           z3="6.45078"
                           zFract="0.38307266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03839"
                           xFract="0.43315406"
                           y3="2.03383"
                           yFract="0.45974718"
                           z3="0.03044"
                           zFract="0.00180765"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13097"
                           xFract="0.12251965"
                           y3="1.31085"
                           yFract="0.29631741"
                           z3="2.06893"
                           zFract="0.12286119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.78231"
                           xFract="0.753531"
                           y3="3.57989"
                           yFract="0.80923396"
                           z3="12.58567"
                           zFract="0.74738653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83596"
                           xFract="0.50469993"
                           y3="1.28541"
                           yFract="0.29056713"
                           z3="14.6029"
                           zFract="0.86717758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5651"
                           xFract="0.96476691"
                           y3="4.09299"
                           yFract="0.92522031"
                           z3="8.3662"
                           zFract="0.49681783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45167"
                           xFract="0.93547734"
                           y3="0.56622"
                           yFract="0.12799492"
                           z3="10.41615"
                           zFract="0.61855191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.87481"
                           xFract="0.9905162"
                           y3="2.05233"
                           yFract="0.46392973"
                           z3="4.26244"
                           zFract="0.25312043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0037"
                           xFract="0.30082327"
                           y3="2.66797"
                           yFract="0.60309419"
                           z3="6.19553"
                           zFract="0.36791491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42557"
                           xFract="0.39908179"
                           y3="4.26802"
                           yFract="0.96478515"
                           z3="0.05895"
                           zFract="0.00350068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56548"
                           xFract="0.09530448"
                           y3="3.5547"
                           yFract="0.80353902"
                           z3="2.0214"
                           zFract="0.12003867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12838"
                           xFract="0.78045657"
                           y3="1.48666"
                           yFract="0.33605995"
                           z3="12.65396"
                           zFract="0.75144186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5111"
                           xFract="0.50617042"
                           y3="3.59314"
                           yFract="0.81222884"
                           z3="14.83932"
                           zFract="0.88121712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.69793"
                           xFract="0.92474525"
                           y3="1.77678"
                           yFract="0.40164165"
                           z3="8.58627"
                           zFract="0.50988645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40377"
                           xFract="0.99478703"
                           y3="2.90598"
                           yFract="0.65689707"
                           z3="10.53622"
                           zFract="0.62568214"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00728"
                           xFract="0.47600516"
                           y3="4.19889"
                           yFract="0.94915842"
                           z3="4.26804"
                           zFract="0.25345298"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75628"
                           xFract="0.76854851"
                           y3="0.29375"
                           yFract="0.06640297"
                           z3="6.38363"
                           zFract="0.37908503"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51643"
                           xFract="0.91462877"
                           y3="2.00164"
                           yFract="0.45247118"
                           z3="0.0804"
                           zFract="0.00477447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27267"
                           xFract="0.58770696"
                           y3="1.26342"
                           yFract="0.28559639"
                           z3="2.14709"
                           zFract="0.12750264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68098"
                           xFract="0.285584"
                           y3="3.70622"
                           yFract="0.83779029"
                           z3="12.59834"
                           zFract="0.74813893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.61966"
                           xFract="0.02964759"
                           y3="1.33559"
                           yFract="0.30190977"
                           z3="14.68643"
                           zFract="0.87213791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00105"
                           xFract="0.43863929"
                           y3="3.88272"
                           yFract="0.87768824"
                           z3="8.2701"
                           zFract="0.49111103"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90043"
                           xFract="0.45770467"
                           y3="0.75795"
                           yFract="0.1713349"
                           z3="10.4773"
                           zFract="0.62218324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.48071"
                           xFract="0.51856928"
                           y3="2.02343"
                           yFract="0.45739636"
                           z3="4.21122"
                           zFract="0.25007879"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5630"
                           xFract="0.80231962"
                           y3="2.65936"
                           yFract="0.60114847"
                           z3="6.27607"
                           zFract="0.37269769"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17484"
                           xFract="0.91023471"
                           y3="4.28646"
                           yFract="0.96895408"
                           z3="0.03524"
                           zFract="0.00209269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1249"
                           xFract="0.6284512"
                           y3="3.6119"
                           yFract="0.81646967"
                           z3="2.17722"
                           zFract="0.12929188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53925"
                           xFract="0.2563394"
                           y3="1.33398"
                           yFract="0.30154609"
                           z3="12.48793"
                           zFract="0.74158235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00668"
                           xFract="0.01071433"
                           y3="3.57046"
                           yFract="0.80710147"
                           z3="14.77248"
                           zFract="0.8772479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.21691"
                           xFract="0.44340035"
                           y3="1.81528"
                           yFract="0.41034402"
                           z3="8.3841"
                           zFract="0.4978808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70762"
                           xFract="0.46126124"
                           y3="2.85542"
                           yFract="0.64546739"
                           z3="10.46245"
                           zFract="0.62130139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7s8;s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s3s4s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.733">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56373"
                           xFract="0.99786372"
                           y3="4.38819"
                           yFract="0.99195022"
                           z3="4.35605"
                           zFract="0.25867936"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29996"
                           xFract="0.30727365"
                           y3="0.46704"
                           yFract="0.1055746"
                           z3="6.46019"
                           zFract="0.38363146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01995"
                           xFract="0.42906041"
                           y3="2.02955"
                           yFract="0.45877968"
                           z3="0.03846"
                           zFract="0.00228391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13384"
                           xFract="0.12122653"
                           y3="1.30438"
                           yFract="0.29485486"
                           z3="2.05282"
                           zFract="0.12190452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.77497"
                           xFract="0.75188838"
                           y3="3.57807"
                           yFract="0.80882255"
                           z3="12.57483"
                           zFract="0.74674281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83227"
                           xFract="0.50321916"
                           y3="1.2787"
                           yFract="0.28905034"
                           z3="14.60664"
                           zFract="0.86739967"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55743"
                           xFract="0.96309924"
                           y3="4.09152"
                           yFract="0.92488801"
                           z3="8.39014"
                           zFract="0.49823948"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44711"
                           xFract="0.93564482"
                           y3="0.5756"
                           yFract="0.13011527"
                           z3="10.42284"
                           zFract="0.61894919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.86286"
                           xFract="0.98949016"
                           y3="2.06395"
                           yFract="0.46655642"
                           z3="4.25509"
                           zFract="0.25268396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00182"
                           xFract="0.3011161"
                           y3="2.6610"
                           yFract="0.60151863"
                           z3="6.1954"
                           zFract="0.36790719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42763"
                           xFract="0.39728605"
                           y3="4.2557"
                           yFract="0.96200021"
                           z3="0.06446"
                           zFract="0.00382789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56322"
                           xFract="0.09584411"
                           y3="3.55556"
                           yFract="0.80373343"
                           z3="2.02504"
                           zFract="0.12025483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13283"
                           xFract="0.78014887"
                           y3="1.47623"
                           yFract="0.33370225"
                           z3="12.63883"
                           zFract="0.75054338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51713"
                           xFract="0.50770804"
                           y3="3.5963"
                           yFract="0.81294316"
                           z3="14.8384"
                           zFract="0.88116249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70118"
                           xFract="0.92533063"
                           y3="1.77633"
                           yFract="0.40153993"
                           z3="8.60026"
                           zFract="0.51071723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.40002"
                           xFract="0.99340302"
                           y3="2.90023"
                           yFract="0.65559728"
                           z3="10.54415"
                           zFract="0.62615305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00096"
                           xFract="0.47438867"
                           y3="4.19886"
                           yFract="0.94915164"
                           z3="4.25464"
                           zFract="0.25265724"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76509"
                           xFract="0.77174139"
                           y3="0.30674"
                           yFract="0.06933936"
                           z3="6.3822"
                           zFract="0.37900011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51541"
                           xFract="0.91452403"
                           y3="2.00248"
                           yFract="0.45266106"
                           z3="0.07235"
                           zFract="0.00429643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2745"
                           xFract="0.58766962"
                           y3="1.25992"
                           yFract="0.28480522"
                           z3="2.14443"
                           zFract="0.12734468"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68232"
                           xFract="0.28399702"
                           y3="3.6945"
                           yFract="0.83514099"
                           z3="12.60505"
                           zFract="0.74853739"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60697"
                           xFract="0.03195892"
                           y3="1.33406"
                           yFract="0.30156392"
                           z3="14.68082"
                           zFract="0.87180477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00483"
                           xFract="0.44140326"
                           y3="3.89699"
                           yFract="0.88091397"
                           z3="8.27293"
                           zFract="0.49127909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90526"
                           xFract="0.45853945"
                           y3="0.75697"
                           yFract="0.17111337"
                           z3="10.47696"
                           zFract="0.62216305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47956"
                           xFract="0.51801638"
                           y3="2.02053"
                           yFract="0.45674081"
                           z3="4.22092"
                           zFract="0.25065481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56376"
                           xFract="0.80243223"
                           y3="2.65904"
                           yFract="0.60107614"
                           z3="6.25788"
                           zFract="0.3716175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1747"
                           xFract="0.90890638"
                           y3="4.27495"
                           yFract="0.96635225"
                           z3="0.03632"
                           zFract="0.00215682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.1247"
                           xFract="0.62958977"
                           y3="3.62232"
                           yFract="0.81882511"
                           z3="2.18112"
                           zFract="0.12952347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54432"
                           xFract="0.25757945"
                           y3="1.33617"
                           yFract="0.30204114"
                           z3="12.49082"
                           zFract="0.74175397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00658"
                           xFract="0.01189693"
                           y3="3.58075"
                           yFract="0.80942753"
                           z3="14.77736"
                           zFract="0.8775377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2259"
                           xFract="0.44604074"
                           y3="1.82307"
                           yFract="0.41210495"
                           z3="8.37388"
                           zFract="0.49727389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70573"
                           xFract="0.46171406"
                           y3="2.8627"
                           yFract="0.64711304"
                           z3="10.46276"
                           zFract="0.6213198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7s8;s5s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s3s4s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.734">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57124"
                           xFract="0.99849527"
                           y3="4.38077"
                           yFract="0.99027293"
                           z3="4.35042"
                           zFract="0.25834503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29815"
                           xFract="0.30745279"
                           y3="0.47176"
                           yFract="0.10664156"
                           z3="6.46805"
                           zFract="0.38409822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00101"
                           xFract="0.42493782"
                           y3="2.02588"
                           yFract="0.45795007"
                           z3="0.0460"
                           zFract="0.00273166"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.13756"
                           xFract="0.11985856"
                           y3="1.29872"
                           yFract="0.29357542"
                           z3="2.0376"
                           zFract="0.12100069"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.76813"
                           xFract="0.75036964"
                           y3="3.57648"
                           yFract="0.80846313"
                           z3="12.56437"
                           zFract="0.74612165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82894"
                           xFract="0.50187555"
                           y3="1.27258"
                           yFract="0.28766691"
                           z3="14.61127"
                           zFract="0.86767462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54987"
                           xFract="0.96133444"
                           y3="4.0890"
                           yFract="0.92431836"
                           z3="8.41387"
                           zFract="0.49964866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4428"
                           xFract="0.93587934"
                           y3="0.58514"
                           yFract="0.13227178"
                           z3="10.43135"
                           zFract="0.61945455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.85105"
                           xFract="0.9884678"
                           y3="2.07536"
                           yFract="0.46913565"
                           z3="4.24665"
                           zFract="0.25218276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00721"
                           xFract="0.30125464"
                           y3="2.65289"
                           yFract="0.59968536"
                           z3="6.19587"
                           zFract="0.3679351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42915"
                           xFract="0.39559941"
                           y3="4.24341"
                           yFract="0.95922206"
                           z3="0.06972"
                           zFract="0.00414025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.56043"
                           xFract="0.09638012"
                           y3="3.55547"
                           yFract="0.80371308"
                           z3="2.0301"
                           zFract="0.12055531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13762"
                           xFract="0.77988852"
                           y3="1.46563"
                           yFract="0.33130612"
                           z3="12.62286"
                           zFract="0.74959502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5241"
                           xFract="0.50936639"
                           y3="3.5989"
                           yFract="0.81353089"
                           z3="14.8369"
                           zFract="0.88107341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7045"
                           xFract="0.92592292"
                           y3="1.77582"
                           yFract="0.40142465"
                           z3="8.61161"
                           zFract="0.51139124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.39498"
                           xFract="0.9918422"
                           y3="2.89515"
                           yFract="0.65444895"
                           z3="10.55298"
                           zFract="0.62667741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.00927"
                           xFract="0.47279238"
                           y3="4.19913"
                           yFract="0.94921267"
                           z3="4.24104"
                           zFract="0.25184962"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77464"
                           xFract="0.77526224"
                           y3="0.32135"
                           yFract="0.07264195"
                           z3="6.38049"
                           zFract="0.37889856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51429"
                           xFract="0.91442458"
                           y3="2.00354"
                           yFract="0.45290067"
                           z3="0.06371"
                           zFract="0.00378335"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27749"
                           xFract="0.58788988"
                           y3="1.25669"
                           yFract="0.28407508"
                           z3="2.14144"
                           zFract="0.12716712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68364"
                           xFract="0.28237892"
                           y3="3.68247"
                           yFract="0.83242161"
                           z3="12.61213"
                           zFract="0.74895783"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59491"
                           xFract="0.03417065"
                           y3="1.33274"
                           yFract="0.30126553"
                           z3="14.67567"
                           zFract="0.87149894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01019"
                           xFract="0.4441355"
                           y3="3.91188"
                           yFract="0.88427985"
                           z3="8.27731"
                           zFract="0.49153919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91077"
                           xFract="0.45943501"
                           y3="0.75535"
                           yFract="0.17074717"
                           z3="10.47655"
                           zFract="0.6221387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47676"
                           xFract="0.51719133"
                           y3="2.01808"
                           yFract="0.45618699"
                           z3="4.23068"
                           zFract="0.2512344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56494"
                           xFract="0.8026135"
                           y3="2.6586"
                           yFract="0.60097667"
                           z3="6.24071"
                           zFract="0.37059788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17425"
                           xFract="0.90751285"
                           y3="4.2634"
                           yFract="0.96374137"
                           z3="0.03713"
                           zFract="0.00220493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12386"
                           xFract="0.63051376"
                           y3="3.63195"
                           yFract="0.82100197"
                           z3="2.18492"
                           zFract="0.12974913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5492"
                           xFract="0.25883656"
                           y3="1.33884"
                           yFract="0.30264469"
                           z3="12.49378"
                           zFract="0.74192974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00632"
                           xFract="0.01300236"
                           y3="3.59008"
                           yFract="0.81153657"
                           z3="14.78189"
                           zFract="0.8778067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.23509"
                           xFract="0.44873724"
                           y3="1.83101"
                           yFract="0.41389979"
                           z3="8.36354"
                           zFract="0.49665986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70368"
                           xFract="0.46217852"
                           y3="2.87036"
                           yFract="0.64884458"
                           z3="10.46339"
                           zFract="0.62135721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6;s5s6;s7s8;s5s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s3s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.735">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57885"
                           xFract="0.99909892"
                           y3="4.37293"
                           yFract="0.9885007"
                           z3="4.3440"
                           zFract="0.25796379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29599"
                           xFract="0.30752273"
                           y3="0.47612"
                           yFract="0.10762714"
                           z3="6.47431"
                           zFract="0.38446996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98177"
                           xFract="0.42082319"
                           y3="2.0228"
                           yFract="0.45725384"
                           z3="0.05293"
                           zFract="0.00314319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14211"
                           xFract="0.11842757"
                           y3="1.29394"
                           yFract="0.2924949"
                           z3="2.02347"
                           zFract="0.1201616"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.76192"
                           xFract="0.74899797"
                           y3="3.5751"
                           yFract="0.80815118"
                           z3="12.55442"
                           zFract="0.74553078"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82617"
                           xFract="0.50071956"
                           y3="1.26715"
                           yFract="0.28643946"
                           z3="14.61673"
                           zFract="0.86799885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54256"
                           xFract="0.95950442"
                           y3="4.08547"
                           yFract="0.92352041"
                           z3="8.43716"
                           zFract="0.50103171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43883"
                           xFract="0.93619058"
                           y3="0.59477"
                           yFract="0.13444864"
                           z3="10.44176"
                           zFract="0.62007273"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.83957"
                           xFract="0.98746821"
                           y3="2.0864"
                           yFract="0.47163124"
                           z3="4.23712"
                           zFract="0.25161683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01242"
                           xFract="0.30125509"
                           y3="2.64387"
                           yFract="0.5976464"
                           z3="6.19693"
                           zFract="0.36799805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43009"
                           xFract="0.39404214"
                           y3="4.23126"
                           yFract="0.95647556"
                           z3="0.07466"
                           zFract="0.0044336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55716"
                           xFract="0.09689594"
                           y3="3.55437"
                           yFract="0.80346443"
                           z3="2.03655"
                           zFract="0.12093834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14267"
                           xFract="0.77965985"
                           y3="1.45486"
                           yFract="0.32887157"
                           z3="12.6063"
                           zFract="0.74861162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53197"
                           xFract="0.51113989"
                           y3="3.60096"
                           yFract="0.81399655"
                           z3="14.83485"
                           zFract="0.88095168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.70794"
                           xFract="0.9265421"
                           y3="1.77534"
                           yFract="0.40131614"
                           z3="8.6202"
                           zFract="0.51190134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.38865"
                           xFract="0.99011813"
                           y3="2.89086"
                           yFract="0.65347919"
                           z3="10.56268"
                           zFract="0.62725344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.01756"
                           xFract="0.47123391"
                           y3="4.1997"
                           yFract="0.94934151"
                           z3="4.22746"
                           zFract="0.25104318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78484"
                           xFract="0.77907083"
                           y3="0.33738"
                           yFract="0.07626553"
                           z3="6.3785"
                           zFract="0.37878039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51299"
                           xFract="0.91430685"
                           y3="2.00475"
                           yFract="0.45317419"
                           z3="0.0545"
                           zFract="0.00323642"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28153"
                           xFract="0.58835865"
                           y3="1.25384"
                           yFract="0.28343084"
                           z3="2.13816"
                           zFract="0.12697234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68497"
                           xFract="0.28073061"
                           y3="3.67019"
                           yFract="0.82964572"
                           z3="12.61957"
                           zFract="0.74939965"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58368"
                           xFract="0.03625267"
                           y3="1.33171"
                           yFract="0.30103271"
                           z3="14.6710"
                           zFract="0.87122162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01499"
                           xFract="0.44681011"
                           y3="3.92723"
                           yFract="0.88774972"
                           z3="8.28312"
                           zFract="0.49188421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91679"
                           xFract="0.46036147"
                           y3="0.75312"
                           yFract="0.17024308"
                           z3="10.47602"
                           zFract="0.62210723"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.47223"
                           xFract="0.51607394"
                           y3="2.01604"
                           yFract="0.45572585"
                           z3="4.24029"
                           zFract="0.25180508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56656"
                           xFract="0.80288091"
                           y3="2.65816"
                           yFract="0.60087721"
                           z3="6.22482"
                           zFract="0.36965427"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17344"
                           xFract="0.90604658"
                           y3="4.25183"
                           yFract="0.96112598"
                           z3="0.03766"
                           zFract="0.0022364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12243"
                           xFract="0.63121487"
                           y3="3.64063"
                           yFract="0.82296408"
                           z3="2.18859"
                           zFract="0.12996707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55393"
                           xFract="0.26010838"
                           y3="1.3419"
                           yFract="0.3033364"
                           z3="12.49677"
                           zFract="0.7421073"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00587"
                           xFract="0.01402065"
                           y3="3.59831"
                           yFract="0.81339696"
                           z3="14.78597"
                           zFract="0.87804899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.24441"
                           xFract="0.4514784"
                           y3="1.83912"
                           yFract="0.41573306"
                           z3="8.35326"
                           zFract="0.4960494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70149"
                           xFract="0.46264608"
                           y3="2.87829"
                           yFract="0.65063715"
                           z3="10.46427"
                           zFract="0.62140947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s3s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.736">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.58638"
                           xFract="0.9996564"
                           y3="4.36482"
                           yFract="0.98666744"
                           z3="4.33683"
                           zFract="0.257538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29353"
                           xFract="0.30747629"
                           y3="0.47997"
                           yFract="0.10849743"
                           z3="6.4789"
                           zFract="0.38474254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96245"
                           xFract="0.41675732"
                           y3="2.02029"
                           yFract="0.45668645"
                           z3="0.05913"
                           zFract="0.00351137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.14746"
                           xFract="0.11694282"
                           y3="1.29007"
                           yFract="0.29162009"
                           z3="2.01059"
                           zFract="0.11939673"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75645"
                           xFract="0.74779376"
                           y3="3.57392"
                           yFract="0.80788444"
                           z3="12.54508"
                           zFract="0.74497614"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82414"
                           xFract="0.49979659"
                           y3="1.2625"
                           yFract="0.28538833"
                           z3="14.62293"
                           zFract="0.86836704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53563"
                           xFract="0.95764029"
                           y3="4.08098"
                           yFract="0.92250544"
                           z3="8.4598"
                           zFract="0.50237616"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43531"
                           xFract="0.93659783"
                           y3="0.60447"
                           yFract="0.13664133"
                           z3="10.45411"
                           zFract="0.62080612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.8286"
                           xFract="0.98650631"
                           y3="2.09689"
                           yFract="0.4740025"
                           z3="4.22651"
                           zFract="0.25098677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01739"
                           xFract="0.30113283"
                           y3="2.63418"
                           yFract="0.59545597"
                           z3="6.19856"
                           zFract="0.36809485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43046"
                           xFract="0.39262809"
                           y3="4.21939"
                           yFract="0.95379234"
                           z3="0.07922"
                           zFract="0.00470439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55346"
                           xFract="0.09738179"
                           y3="3.55226"
                           yFract="0.80298747"
                           z3="2.04434"
                           zFract="0.12140094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14787"
                           xFract="0.7794436"
                           y3="1.44394"
                           yFract="0.3264031"
                           z3="12.58941"
                           zFract="0.74760863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54072"
                           xFract="0.5130235"
                           y3="3.60247"
                           yFract="0.81433789"
                           z3="14.83229"
                           zFract="0.88079965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71153"
                           xFract="0.92720647"
                           y3="1.7750"
                           yFract="0.40123929"
                           z3="8.62595"
                           zFract="0.5122428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.38108"
                           xFract="0.98824965"
                           y3="2.88744"
                           yFract="0.6527061"
                           z3="10.5732"
                           zFract="0.62787816"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.02572"
                           xFract="0.46973367"
                           y3="4.20056"
                           yFract="0.94953592"
                           z3="4.21411"
                           zFract="0.25025041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79555"
                           xFract="0.78311603"
                           y3="0.35462"
                           yFract="0.08016263"
                           z3="6.37622"
                           zFract="0.378645"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51139"
                           xFract="0.91413717"
                           y3="2.00602"
                           yFract="0.45346128"
                           z3="0.04474"
                           zFract="0.00265684"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28652"
                           xFract="0.58907104"
                           y3="1.2515"
                           yFract="0.28290188"
                           z3="2.13464"
                           zFract="0.12676331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68636"
                           xFract="0.27905359"
                           y3="3.65776"
                           yFract="0.82683592"
                           z3="12.62735"
                           zFract="0.74986165"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57343"
                           xFract="0.03818353"
                           y3="1.33104"
                           yFract="0.30088125"
                           z3="14.66681"
                           zFract="0.8709728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0192"
                           xFract="0.4494099"
                           y3="3.94294"
                           yFract="0.89130096"
                           z3="8.29022"
                           zFract="0.49230583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92316"
                           xFract="0.46129202"
                           y3="0.75032"
                           yFract="0.16961014"
                           z3="10.47537"
                           zFract="0.62206863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.46589"
                           xFract="0.51464517"
                           y3="2.01438"
                           yFract="0.4553506"
                           z3="4.24951"
                           zFract="0.2523526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56865"
                           xFract="0.80324937"
                           y3="2.6578"
                           yFract="0.60079583"
                           z3="6.21043"
                           zFract="0.36879973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17221"
                           xFract="0.90450147"
                           y3="4.24029"
                           yFract="0.95851736"
                           z3="0.03792"
                           zFract="0.00225184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.12046"
                           xFract="0.63168708"
                           y3="3.64822"
                           yFract="0.8246798"
                           z3="2.19209"
                           zFract="0.13017492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55855"
                           xFract="0.26139484"
                           y3="1.34528"
                           yFract="0.30410045"
                           z3="12.49974"
                           zFract="0.74228367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00521"
                           xFract="0.01494103"
                           y3="3.60531"
                           yFract="0.81497931"
                           z3="14.78954"
                           zFract="0.87826099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.25376"
                           xFract="0.45424691"
                           y3="1.84742"
                           yFract="0.41760927"
                           z3="8.3432"
                           zFract="0.495452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69915"
                           xFract="0.4631001"
                           y3="2.88636"
                           yFract="0.65246137"
                           z3="10.46528"
                           zFract="0.62146944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s1s9s10s17s20;s1s2s7s9s10s18s25;s3s11s19;s3s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.737">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.51449"
                           xFract="0.00015431"
                           y3="4.35658"
                           yFract="0.98480366"
                           z3="4.32896"
                           zFract="0.25707065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29081"
                           xFract="0.3073021"
                           y3="0.48314"
                           yFract="0.10921401"
                           z3="6.4818"
                           zFract="0.38491475"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94327"
                           xFract="0.41278102"
                           y3="2.01833"
                           yFract="0.45624338"
                           z3="0.06448"
                           zFract="0.00382908"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.15357"
                           xFract="0.11541328"
                           y3="1.28712"
                           yFract="0.29095324"
                           z3="1.99913"
                           zFract="0.11871619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75183"
                           xFract="0.74677857"
                           y3="3.57294"
                           yFract="0.80766291"
                           z3="12.53647"
                           zFract="0.74446484"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82301"
                           xFract="0.49914362"
                           y3="1.25868"
                           yFract="0.28452482"
                           z3="14.62979"
                           zFract="0.86877441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52921"
                           xFract="0.9557754"
                           y3="4.0756"
                           yFract="0.92128929"
                           z3="8.48161"
                           zFract="0.50367133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4323"
                           xFract="0.93710719"
                           y3="0.61419"
                           yFract="0.13883853"
                           z3="10.46834"
                           zFract="0.62165116"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.81832"
                           xFract="0.98560149"
                           y3="2.10669"
                           yFract="0.47621778"
                           z3="4.21487"
                           zFract="0.25029554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02208"
                           xFract="0.30091054"
                           y3="2.62409"
                           yFract="0.59317513"
                           z3="6.20075"
                           zFract="0.3682249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43025"
                           xFract="0.39137055"
                           y3="4.2079"
                           yFract="0.95119503"
                           z3="0.08337"
                           zFract="0.00495084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5494"
                           xFract="0.09782509"
                           y3="3.54915"
                           yFract="0.80228445"
                           z3="2.05336"
                           zFract="0.12193658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15313"
                           xFract="0.77922439"
                           y3="1.43289"
                           yFract="0.32390525"
                           z3="12.57244"
                           zFract="0.74660088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55028"
                           xFract="0.51500577"
                           y3="3.60345"
                           yFract="0.81455942"
                           z3="14.82927"
                           zFract="0.88062032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.71533"
                           xFract="0.9279402"
                           y3="1.77491"
                           yFract="0.40121894"
                           z3="8.62887"
                           zFract="0.5124162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.3723"
                           xFract="0.98625053"
                           y3="2.88496"
                           yFract="0.65214549"
                           z3="10.58446"
                           zFract="0.62854682"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.03365"
                           xFract="0.46831124"
                           y3="4.20171"
                           yFract="0.94979587"
                           z3="4.2012"
                           zFract="0.24948376"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80665"
                           xFract="0.78735059"
                           y3="0.37286"
                           yFract="0.08428578"
                           z3="6.37367"
                           zFract="0.37849357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50941"
                           xFract="0.9138897"
                           y3="2.00726"
                           yFract="0.45374158"
                           z3="0.03447"
                           zFract="0.00204696"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2923"
                           xFract="0.5900059"
                           y3="1.24976"
                           yFract="0.28250856"
                           z3="2.1309"
                           zFract="0.12654121"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68786"
                           xFract="0.277346"
                           y3="3.64525"
                           yFract="0.82400803"
                           z3="12.63544"
                           zFract="0.75034207"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.56432"
                           xFract="0.03993982"
                           y3="1.3308"
                           yFract="0.300827"
                           z3="14.6631"
                           zFract="0.87075249"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02279"
                           xFract="0.45191093"
                           y3="3.95885"
                           yFract="0.89489742"
                           z3="8.29844"
                           zFract="0.49279397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92973"
                           xFract="0.46220295"
                           y3="0.7470"
                           yFract="0.16885966"
                           z3="10.47457"
                           zFract="0.62202112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.45772"
                           xFract="0.51289432"
                           y3="2.01304"
                           yFract="0.45504769"
                           z3="4.25814"
                           zFract="0.25286508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57124"
                           xFract="0.80373831"
                           y3="2.65764"
                           yFract="0.60075967"
                           z3="6.19776"
                           zFract="0.36804734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17055"
                           xFract="0.90287672"
                           y3="4.22879"
                           yFract="0.95591779"
                           z3="0.03794"
                           zFract="0.00225303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11804"
                           xFract="0.6319333"
                           y3="3.65459"
                           yFract="0.82611974"
                           z3="2.19538"
                           zFract="0.13037029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56312"
                           xFract="0.26269864"
                           y3="1.3489"
                           yFract="0.30491875"
                           z3="12.50264"
                           zFract="0.74245588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.0043"
                           xFract="0.01576003"
                           y3="3.61098"
                           yFract="0.81626101"
                           z3="14.79256"
                           zFract="0.87844033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.26307"
                           xFract="0.4570302"
                           y3="1.85592"
                           yFract="0.4195307"
                           z3="8.33352"
                           zFract="0.49487716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69667"
                           xFract="0.46352898"
                           y3="2.89445"
                           yFract="0.65429012"
                           z3="10.46633"
                           zFract="0.6215318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s9s10s17s20;s2s7s9s10s18s25;s3s11s19;s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.738">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.50757"
                           xFract="0.00057654"
                           y3="4.34833"
                           yFract="0.98293875"
                           z3="4.32045"
                           zFract="0.2565653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28792"
                           xFract="0.30700308"
                           y3="0.4855"
                           yFract="0.10974748"
                           z3="6.48302"
                           zFract="0.3849872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92442"
                           xFract="0.4089281"
                           y3="2.01689"
                           yFract="0.45591787"
                           z3="0.06887"
                           zFract="0.00408977"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16038"
                           xFract="0.11384842"
                           y3="1.28507"
                           yFract="0.29048983"
                           z3="1.98922"
                           zFract="0.1181277"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74815"
                           xFract="0.74596547"
                           y3="3.57212"
                           yFract="0.80747754"
                           z3="12.52871"
                           zFract="0.74400402"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82292"
                           xFract="0.49879371"
                           y3="1.25574"
                           yFract="0.28386023"
                           z3="14.63722"
                           zFract="0.86921563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52339"
                           xFract="0.95393869"
                           y3="4.06943"
                           yFract="0.91989456"
                           z3="8.50245"
                           zFract="0.50490889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42989"
                           xFract="0.937734"
                           y3="0.62391"
                           yFract="0.14103573"
                           z3="10.48434"
                           zFract="0.6226013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80885"
                           xFract="0.9847603"
                           y3="2.11565"
                           yFract="0.47824319"
                           z3="4.20225"
                           zFract="0.24954612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02642"
                           xFract="0.30060052"
                           y3="2.61383"
                           yFract="0.59085586"
                           z3="6.20347"
                           zFract="0.36838642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42949"
                           xFract="0.39027718"
                           y3="4.19691"
                           yFract="0.94871074"
                           z3="0.08704"
                           zFract="0.00516878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54502"
                           xFract="0.09822026"
                           y3="3.54506"
                           yFract="0.80135991"
                           z3="2.0635"
                           zFract="0.12253874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15836"
                           xFract="0.77898688"
                           y3="1.42173"
                           yFract="0.32138254"
                           z3="12.55566"
                           zFract="0.74560442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56058"
                           xFract="0.51707301"
                           y3="3.6039"
                           yFract="0.81466115"
                           z3="14.82584"
                           zFract="0.88041663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7194"
                           xFract="0.92876409"
                           y3="1.77515"
                           yFract="0.4012732"
                           z3="8.62902"
                           zFract="0.51242511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.36237"
                           xFract="0.98413818"
                           y3="2.88347"
                           yFract="0.65180868"
                           z3="10.5963"
                           zFract="0.62924993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04124"
                           xFract="0.46698814"
                           y3="4.20315"
                           yFract="0.95012138"
                           z3="4.18892"
                           zFract="0.24875453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81802"
                           xFract="0.79172618"
                           y3="0.39188"
                           yFract="0.08858525"
                           z3="6.37086"
                           zFract="0.3783267"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50694"
                           xFract="0.91353614"
                           y3="2.00841"
                           yFract="0.45400154"
                           z3="0.02374"
                           zFract="0.00140977"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29876"
                           xFract="0.59115525"
                           y3="1.24874"
                           yFract="0.28227799"
                           z3="2.12699"
                           zFract="0.12630902"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68948"
                           xFract="0.27561605"
                           y3="3.63275"
                           yFract="0.82118241"
                           z3="12.64383"
                           zFract="0.7508403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.55648"
                           xFract="0.04150175"
                           y3="1.33104"
                           yFract="0.30088126"
                           z3="14.65986"
                           zFract="0.87056008"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02573"
                           xFract="0.45429601"
                           y3="3.97486"
                           yFract="0.89851648"
                           z3="8.30761"
                           zFract="0.49333852"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93634"
                           xFract="0.46306972"
                           y3="0.74322"
                           yFract="0.16800519"
                           z3="10.47359"
                           zFract="0.62196292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.44771"
                           xFract="0.51081717"
                           y3="2.0120"
                           yFract="0.4548126"
                           z3="4.26598"
                           zFract="0.25333065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57432"
                           xFract="0.80435257"
                           y3="2.65774"
                           yFract="0.60078227"
                           z3="6.18697"
                           zFract="0.36740659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16843"
                           xFract="0.90117208"
                           y3="4.21738"
                           yFract="0.95333856"
                           z3="0.03776"
                           zFract="0.00224234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11524"
                           xFract="0.63195141"
                           y3="3.6596"
                           yFract="0.82725224"
                           z3="2.19841"
                           zFract="0.13055022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56768"
                           xFract="0.26401856"
                           y3="1.35268"
                           yFract="0.30577322"
                           z3="12.50545"
                           zFract="0.74262275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00311"
                           xFract="0.01647334"
                           y3="3.61523"
                           yFract="0.81722173"
                           z3="14.79497"
                           zFract="0.87858345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.27225"
                           xFract="0.45980837"
                           y3="1.8646"
                           yFract="0.42149281"
                           z3="8.32436"
                           zFract="0.4943332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69403"
                           xFract="0.46391297"
                           y3="2.90242"
                           yFract="0.65609173"
                           z3="10.46735"
                           zFract="0.62159237"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a29" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s9s10s17s20;s2s9s10s18s25;s3s11s19;s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.739">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.50119"
                           xFract="0.00090889"
                           y3="4.34022"
                           yFract="0.98110549"
                           z3="4.31137"
                           zFract="0.25602609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28491"
                           xFract="0.30657546"
                           y3="0.48693"
                           yFract="0.11007073"
                           z3="6.48256"
                           zFract="0.38495988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90612"
                           xFract="0.4052371"
                           y3="2.01593"
                           yFract="0.45570086"
                           z3="0.0722"
                           zFract="0.00428752"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.16784"
                           xFract="0.11225351"
                           y3="1.28388"
                           yFract="0.29022083"
                           z3="1.98099"
                           zFract="0.11763897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74549"
                           xFract="0.74537014"
                           y3="3.57146"
                           yFract="0.80732835"
                           z3="12.52192"
                           zFract="0.74360081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82399"
                           xFract="0.49877373"
                           y3="1.25371"
                           yFract="0.28340135"
                           z3="14.64516"
                           zFract="0.86968714"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51825"
                           xFract="0.95215823"
                           y3="4.06258"
                           yFract="0.91834612"
                           z3="8.5222"
                           zFract="0.50608172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42813"
                           xFract="0.9384858"
                           y3="0.63361"
                           yFract="0.14322842"
                           z3="10.50194"
                           zFract="0.62364646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.80028"
                           xFract="0.98398454"
                           y3="2.12363"
                           yFract="0.48004706"
                           z3="4.18873"
                           zFract="0.24874324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03037"
                           xFract="0.30022546"
                           y3="2.60367"
                           yFract="0.5885592"
                           z3="6.20672"
                           zFract="0.36857942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42823"
                           xFract="0.38934838"
                           y3="4.18651"
                           yFract="0.94635983"
                           z3="0.09023"
                           zFract="0.00535821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.54038"
                           xFract="0.09856462"
                           y3="3.54007"
                           yFract="0.80023192"
                           z3="2.07463"
                           zFract="0.12319968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16345"
                           xFract="0.77871179"
                           y3="1.41048"
                           yFract="0.31883948"
                           z3="12.53936"
                           zFract="0.74463646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57156"
                           xFract="0.51921686"
                           y3="3.60385"
                           yFract="0.81464985"
                           z3="14.82203"
                           zFract="0.88019038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72379"
                           xFract="0.92969697"
                           y3="1.7758"
                           yFract="0.40142013"
                           z3="8.62654"
                           zFract="0.51227784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.35138"
                           xFract="0.98193247"
                           y3="2.88299"
                           yFract="0.65170017"
                           z3="10.60857"
                           zFract="0.62997857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04842"
                           xFract="0.46578034"
                           y3="4.2049"
                           yFract="0.95051697"
                           z3="4.17744"
                           zFract="0.2480728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82953"
                           xFract="0.7961902"
                           y3="0.41144"
                           yFract="0.09300679"
                           z3="6.36781"
                           zFract="0.37814558"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50389"
                           xFract="0.91305095"
                           y3="2.0094"
                           yFract="0.45422532"
                           z3="0.01259"
                           zFract="0.00074764"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.30572"
                           xFract="0.59249065"
                           y3="1.2485"
                           yFract="0.28222374"
                           z3="2.12292"
                           zFract="0.12606733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69123"
                           xFract="0.27386969"
                           y3="3.62033"
                           yFract="0.81837487"
                           z3="12.65248"
                           zFract="0.75135397"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.55001"
                           xFract="0.04285198"
                           y3="1.33178"
                           yFract="0.30104854"
                           z3="14.65709"
                           zFract="0.87039559"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02801"
                           xFract="0.45655075"
                           y3="3.99086"
                           yFract="0.90213328"
                           z3="8.31754"
                           zFract="0.4939282"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9428"
                           xFract="0.46386192"
                           y3="0.73904"
                           yFract="0.1670603"
                           z3="10.47243"
                           zFract="0.62189404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.43588"
                           xFract="0.50841198"
                           y3="2.01121"
                           yFract="0.45463402"
                           z3="4.27286"
                           zFract="0.25373921"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5779"
                           xFract="0.8051054"
                           y3="2.6582"
                           yFract="0.60088626"
                           z3="6.17818"
                           zFract="0.3668846"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16583"
                           xFract="0.8993893"
                           y3="4.20611"
                           yFract="0.95079098"
                           z3="0.03741"
                           zFract="0.00222155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.11215"
                           xFract="0.63175"
                           y3="3.66317"
                           yFract="0.82805924"
                           z3="2.20113"
                           zFract="0.13071175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57231"
                           xFract="0.26536236"
                           y3="1.35655"
                           yFract="0.30664804"
                           z3="12.50816"
                           zFract="0.74278368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-2.00159"
                           xFract="0.01708398"
                           y3="3.6180"
                           yFract="0.81784788"
                           z3="14.79674"
                           zFract="0.87868856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.28121"
                           xFract="0.4625627"
                           y3="1.87345"
                           yFract="0.42349336"
                           z3="8.31586"
                           zFract="0.49382844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69123"
                           xFract="0.46424077"
                           y3="2.91017"
                           yFract="0.65784362"
                           z3="10.46826"
                           zFract="0.62164641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;s3;s3s4s19;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11s19;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.740">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.49551"
                           xFract="0.00112906"
                           y3="4.33233"
                           yFract="0.97932196"
                           z3="4.30177"
                           zFract="0.255456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28188"
                           xFract="0.3060275"
                           y3="0.48733"
                           yFract="0.11016115"
                           z3="6.48048"
                           zFract="0.38483636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88854"
                           xFract="0.40173565"
                           y3="2.0154"
                           yFract="0.45558105"
                           z3="0.07438"
                           zFract="0.00441698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.17586"
                           xFract="0.11063827"
                           y3="1.28348"
                           yFract="0.29013041"
                           z3="1.97452"
                           zFract="0.11725476"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74391"
                           xFract="0.74499867"
                           y3="3.57091"
                           yFract="0.80720402"
                           z3="12.51619"
                           zFract="0.74326054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82631"
                           xFract="0.49910245"
                           y3="1.2526"
                           yFract="0.28315043"
                           z3="14.65352"
                           zFract="0.87018359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51387"
                           xFract="0.95046327"
                           y3="4.05517"
                           yFract="0.91667109"
                           z3="8.5408"
                           zFract="0.50718626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4271"
                           xFract="0.9393805"
                           y3="0.64331"
                           yFract="0.1454211"
                           z3="10.52089"
                           zFract="0.62477178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.79269"
                           xFract="0.98327517"
                           y3="2.1305"
                           yFract="0.48160002"
                           z3="4.1744"
                           zFract="0.24789227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0339"
                           xFract="0.29980547"
                           y3="2.59384"
                           yFract="0.58633713"
                           z3="6.21046"
                           zFract="0.36880151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4265"
                           xFract="0.38858845"
                           y3="4.17679"
                           yFract="0.94416262"
                           z3="0.0929"
                           zFract="0.00551677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53555"
                           xFract="0.09885236"
                           y3="3.53425"
                           yFract="0.79891631"
                           z3="2.08656"
                           zFract="0.12390813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16829"
                           xFract="0.77837872"
                           y3="1.39915"
                           yFract="0.31627833"
                           z3="12.5238"
                           zFract="0.74371245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58315"
                           xFract="0.52142587"
                           y3="3.60332"
                           yFract="0.81453004"
                           z3="14.81789"
                           zFract="0.87994453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.72859"
                           xFract="0.93076662"
                           y3="1.77695"
                           yFract="0.40168009"
                           z3="8.62161"
                           zFract="0.51198508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.33942"
                           xFract="0.97965103"
                           y3="2.88352"
                           yFract="0.65181997"
                           z3="10.62109"
                           zFract="0.63072205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0551"
                           xFract="0.4647066"
                           y3="4.20697"
                           yFract="0.95098489"
                           z3="4.16693"
                           zFract="0.24744867"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84105"
                           xFract="0.80069235"
                           y3="0.43132"
                           yFract="0.09750066"
                           z3="6.36455"
                           zFract="0.37795198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50021"
                           xFract="0.91241531"
                           y3="2.01015"
                           yFract="0.45439486"
                           z3="0.00106"
                           zFract="0.00006295"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.31306"
                           xFract="0.59399651"
                           y3="1.24911"
                           yFract="0.28236163"
                           z3="2.11872"
                           zFract="0.12581792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69314"
                           xFract="0.27211009"
                           y3="3.60807"
                           yFract="0.8156035"
                           z3="12.66137"
                           zFract="0.7518819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54498"
                           xFract="0.04398022"
                           y3="1.33305"
                           yFract="0.30133562"
                           z3="14.65479"
                           zFract="0.87025901"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02962"
                           xFract="0.45865964"
                           y3="4.00673"
                           yFract="0.90572069"
                           z3="8.32804"
                           zFract="0.49455174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94896"
                           xFract="0.46455808"
                           y3="0.73453"
                           yFract="0.16604082"
                           z3="10.47108"
                           zFract="0.62181387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.42232"
                           xFract="0.50569298"
                           y3="2.01064"
                           yFract="0.45450517"
                           z3="4.27864"
                           zFract="0.25408245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58197"
                           xFract="0.80599937"
                           y3="2.65906"
                           yFract="0.60108066"
                           z3="6.17145"
                           zFract="0.36648495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16277"
                           xFract="0.89753455"
                           y3="4.1950"
                           yFract="0.94827956"
                           z3="0.03694"
                           zFract="0.00219364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10886"
                           xFract="0.63133537"
                           y3="3.6652"
                           yFract="0.82851812"
                           z3="2.20351"
                           zFract="0.13085308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57707"
                           xFract="0.26673387"
                           y3="1.36044"
                           yFract="0.30752737"
                           z3="12.51076"
                           zFract="0.74293808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.99973"
                           xFract="0.01759165"
                           y3="3.61927"
                           yFract="0.81813497"
                           z3="14.79785"
                           zFract="0.87875447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.2899"
                           xFract="0.46528112"
                           y3="1.88245"
                           yFract="0.42552781"
                           z3="8.3081"
                           zFract="0.49336762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68824"
                           xFract="0.46449408"
                           y3="2.91759"
                           yFract="0.65952091"
                           z3="10.46898"
                           zFract="0.62168916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;s3;s3s4s9s19;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11s19;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.741">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.49066"
                           xFract="0.00122405"
                           y3="4.32477"
                           yFract="0.97761302"
                           z3="4.29173"
                           zFract="0.25485979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27893"
                           xFract="0.30536975"
                           y3="0.48662"
                           yFract="0.11000066"
                           z3="6.47684"
                           zFract="0.38462021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87185"
                           xFract="0.39845025"
                           y3="2.01524"
                           yFract="0.45554487"
                           z3="0.07537"
                           zFract="0.00447577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.18437"
                           xFract="0.10901074"
                           y3="1.28382"
                           yFract="0.29020727"
                           z3="1.96988"
                           zFract="0.11697921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74346"
                           xFract="0.74485971"
                           y3="3.57046"
                           yFract="0.8071023"
                           z3="12.51163"
                           zFract="0.74298975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82994"
                           xFract="0.49979047"
                           y3="1.2524"
                           yFract="0.28310522"
                           z3="14.66225"
                           zFract="0.87070201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5103"
                           xFract="0.94888053"
                           y3="4.04735"
                           yFract="0.91490338"
                           z3="8.55821"
                           zFract="0.50822013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42686"
                           xFract="0.9404276"
                           y3="0.65299"
                           yFract="0.14760926"
                           z3="10.54089"
                           zFract="0.62595946"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7861"
                           xFract="0.98262254"
                           y3="2.13614"
                           yFract="0.48287494"
                           z3="4.15941"
                           zFract="0.24700211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03695"
                           xFract="0.29935481"
                           y3="2.58457"
                           yFract="0.58424165"
                           z3="6.21469"
                           zFract="0.36905271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42437"
                           xFract="0.38799499"
                           y3="4.16785"
                           yFract="0.94214174"
                           z3="0.09504"
                           zFract="0.00564385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53057"
                           xFract="0.09908921"
                           y3="3.52772"
                           yFract="0.79744021"
                           z3="2.09908"
                           zFract="0.12465162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17278"
                           xFract="0.77797261"
                           y3="1.38778"
                           yFract="0.31370815"
                           z3="12.50925"
                           zFract="0.74284841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59526"
                           xFract="0.52368582"
                           y3="3.60234"
                           yFract="0.81430852"
                           z3="14.81348"
                           zFract="0.87968264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73387"
                           xFract="0.9319924"
                           y3="1.77865"
                           yFract="0.40206437"
                           z3="8.61446"
                           zFract="0.51156048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32657"
                           xFract="0.97730612"
                           y3="2.88503"
                           yFract="0.65216131"
                           z3="10.63366"
                           zFract="0.63146851"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06121"
                           xFract="0.4637806"
                           y3="4.20936"
                           yFract="0.95152515"
                           z3="4.15754"
                           zFract="0.24689106"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85245"
                           xFract="0.80518118"
                           y3="0.45129"
                           yFract="0.10201488"
                           z3="6.3611"
                           zFract="0.37774711"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.49582"
                           xFract="0.91160902"
                           y3="2.01062"
                           yFract="0.4545011"
                           z3="16.82878"
                           zFract="0.99935907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3206"
                           xFract="0.59564098"
                           y3="1.2506"
                           yFract="0.28269844"
                           z3="2.11439"
                           zFract="0.12556079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69519"
                           xFract="0.27034682"
                           y3="3.59602"
                           yFract="0.8128796"
                           z3="12.67047"
                           zFract="0.75242229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54143"
                           xFract="0.04487976"
                           y3="1.33486"
                           yFract="0.30174477"
                           z3="14.65292"
                           zFract="0.87014796"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03055"
                           xFract="0.46060828"
                           y3="4.02236"
                           yFract="0.90925385"
                           z3="8.33891"
                           zFract="0.49519724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95468"
                           xFract="0.4651376"
                           y3="0.72975"
                           yFract="0.1649603"
                           z3="10.46953"
                           zFract="0.62172182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.4071"
                           xFract="0.50267162"
                           y3="2.01027"
                           yFract="0.45442152"
                           z3="4.28324"
                           zFract="0.25435562"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58649"
                           xFract="0.80703116"
                           y3="2.66036"
                           yFract="0.60137453"
                           z3="6.16682"
                           zFract="0.36621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15926"
                           xFract="0.89561657"
                           y3="4.18411"
                           yFract="0.94581788"
                           z3="0.0364"
                           zFract="0.00216158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10545"
                           xFract="0.63071415"
                           y3="3.66561"
                           yFract="0.8286108"
                           z3="2.20548"
                           zFract="0.13097007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58203"
                           xFract="0.26814001"
                           y3="1.36429"
                           yFract="0.30839767"
                           z3="12.51327"
                           zFract="0.74308714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.99748"
                           xFract="0.01800499"
                           y3="3.61903"
                           yFract="0.81808072"
                           z3="14.79828"
                           zFract="0.87878001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.29823"
                           xFract="0.46794037"
                           y3="1.89155"
                           yFract="0.42758486"
                           z3="8.30114"
                           zFract="0.49295431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68505"
                           xFract="0.4646619"
                           y3="2.9246"
                           yFract="0.66110552"
                           z3="10.46948"
                           zFract="0.62171886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.742">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.4868"
                           xFract="0.00117157"
                           y3="4.31762"
                           yFract="0.97599677"
                           z3="4.28133"
                           zFract="0.2542422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27615"
                           xFract="0.30461529"
                           y3="0.48476"
                           yFract="0.1095802"
                           z3="6.47173"
                           zFract="0.38431675"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85618"
                           xFract="0.39539957"
                           y3="2.01539"
                           yFract="0.45557878"
                           z3="0.07512"
                           zFract="0.00446092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.1933"
                           xFract="0.10737219"
                           y3="1.28479"
                           yFract="0.29042653"
                           z3="1.96709"
                           zFract="0.11681353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74415"
                           xFract="0.74494958"
                           y3="3.57006"
                           yFract="0.80701188"
                           z3="12.50833"
                           zFract="0.74279378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83489"
                           xFract="0.50083749"
                           y3="1.25309"
                           yFract="0.2832612"
                           z3="14.6713"
                           zFract="0.87123944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50756"
                           xFract="0.94743089"
                           y3="4.03927"
                           yFract="0.9130769"
                           z3="8.5744"
                           zFract="0.50918156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42746"
                           xFract="0.94163801"
                           y3="0.66266"
                           yFract="0.14979516"
                           z3="10.56156"
                           zFract="0.62718693"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.78052"
                           xFract="0.98201505"
                           y3="2.14043"
                           yFract="0.4838447"
                           z3="4.14391"
                           zFract="0.24608166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03951"
                           xFract="0.29889865"
                           y3="2.5761"
                           yFract="0.582327"
                           z3="6.21939"
                           zFract="0.36933181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42191"
                           xFract="0.3875622"
                           y3="4.15976"
                           yFract="0.94031299"
                           z3="0.09667"
                           zFract="0.00574064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52551"
                           xFract="0.09927504"
                           y3="3.5206"
                           yFract="0.79583073"
                           z3="2.11197"
                           zFract="0.12541708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17685"
                           xFract="0.77748201"
                           y3="1.37639"
                           yFract="0.31113344"
                           z3="12.49599"
                           zFract="0.74206098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60782"
                           xFract="0.52598639"
                           y3="3.60094"
                           yFract="0.81399205"
                           z3="14.80883"
                           zFract="0.87940651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.73969"
                           xFract="0.93339171"
                           y3="1.78095"
                           yFract="0.40258429"
                           z3="8.60534"
                           zFract="0.5110189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31294"
                           xFract="0.97491475"
                           y3="2.88748"
                           yFract="0.65271513"
                           z3="10.64606"
                           zFract="0.63220487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06668"
                           xFract="0.46302059"
                           y3="4.21211"
                           yFract="0.95214678"
                           z3="4.1494"
                           zFract="0.24640767"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86361"
                           xFract="0.80960833"
                           y3="0.47113"
                           yFract="0.10649971"
                           z3="6.35748"
                           zFract="0.37753214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.49068"
                           xFract="0.91061522"
                           y3="2.01073"
                           yFract="0.45452597"
                           z3="16.81666"
                           zFract="0.99863934"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.32822"
                           xFract="0.5974051"
                           y3="1.25301"
                           yFract="0.28324323"
                           z3="2.10994"
                           zFract="0.12529653"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69738"
                           xFract="0.26858892"
                           y3="3.58426"
                           yFract="0.81022125"
                           z3="12.67975"
                           zFract="0.75297337"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53936"
                           xFract="0.04554947"
                           y3="1.3372"
                           yFract="0.30227373"
                           z3="14.65148"
                           zFract="0.87006245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03082"
                           xFract="0.46239043"
                           y3="4.03766"
                           yFract="0.91271241"
                           z3="8.34995"
                           zFract="0.49585284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95982"
                           xFract="0.4655821"
                           y3="0.72478"
                           yFract="0.16383684"
                           z3="10.46779"
                           zFract="0.6216185"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.39036"
                           xFract="0.49937305"
                           y3="2.01008"
                           yFract="0.45437857"
                           z3="4.28657"
                           zFract="0.25455337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59144"
                           xFract="0.80819912"
                           y3="2.66212"
                           yFract="0.60177237"
                           z3="6.16424"
                           zFract="0.36605679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15534"
                           xFract="0.89364998"
                           y3="4.1735"
                           yFract="0.94341949"
                           z3="0.03582"
                           zFract="0.00212713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.10202"
                           xFract="0.62990253"
                           y3="3.66437"
                           yFract="0.8283305"
                           z3="2.20702"
                           zFract="0.13106152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58725"
                           xFract="0.26958687"
                           y3="1.36805"
                           yFract="0.30924761"
                           z3="12.51571"
                           zFract="0.74323203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.99481"
                           xFract="0.01833441"
                           y3="3.61732"
                           yFract="0.81769417"
                           z3="14.79803"
                           zFract="0.87876516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.30613"
                           xFract="0.47051996"
                           y3="1.90069"
                           yFract="0.42965096"
                           z3="8.29504"
                           zFract="0.49259207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68165"
                           xFract="0.46473209"
                           y3="2.93111"
                           yFract="0.6625771"
                           z3="10.46971"
                           zFract="0.62173251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.743">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.48404"
                           xFract="0.00095575"
                           y3="4.31093"
                           yFract="0.97448449"
                           z3="4.27066"
                           zFract="0.25360857"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27364"
                           xFract="0.30378146"
                           y3="0.48173"
                           yFract="0.10889527"
                           z3="6.46525"
                           zFract="0.38393195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84165"
                           xFract="0.39259806"
                           y3="2.01577"
                           yFract="0.45566467"
                           z3="0.0736"
                           zFract="0.00437066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.20252"
                           xFract="0.10573904"
                           y3="1.28631"
                           yFract="0.29077013"
                           z3="1.96613"
                           zFract="0.11675652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74599"
                           xFract="0.74526684"
                           y3="3.56968"
                           yFract="0.80692598"
                           z3="12.50637"
                           zFract="0.74267739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84116"
                           xFract="0.50224013"
                           y3="1.25464"
                           yFract="0.28361158"
                           z3="14.6806"
                           zFract="0.87179171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50569"
                           xFract="0.9461414"
                           y3="4.0311"
                           yFract="0.91123007"
                           z3="8.58936"
                           zFract="0.51006994"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42894"
                           xFract="0.94301731"
                           y3="0.6723"
                           yFract="0.15197429"
                           z3="10.58253"
                           zFract="0.62843221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.77591"
                           xFract="0.98143583"
                           y3="2.14329"
                           yFract="0.4844912"
                           z3="4.12811"
                           zFract="0.24514339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04157"
                           xFract="0.29845762"
                           y3="2.56863"
                           yFract="0.58063841"
                           z3="6.22453"
                           zFract="0.36963705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41921"
                           xFract="0.38727924"
                           y3="4.15258"
                           yFract="0.93868996"
                           z3="0.09779"
                           zFract="0.00580715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52041"
                           xFract="0.09941897"
                           y3="3.51304"
                           yFract="0.7941218"
                           z3="2.12496"
                           zFract="0.12618847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18036"
                           xFract="0.77688518"
                           y3="1.36503"
                           yFract="0.30856552"
                           z3="12.48429"
                           zFract="0.74136619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62072"
                           xFract="0.52830944"
                           y3="3.59915"
                           yFract="0.81358742"
                           z3="14.80399"
                           zFract="0.87911909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.74613"
                           xFract="0.9349836"
                           y3="1.78388"
                           yFract="0.40324662"
                           z3="8.59453"
                           zFract="0.51037696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.29866"
                           xFract="0.97249787"
                           y3="2.89083"
                           yFract="0.65347239"
                           z3="10.6581"
                           zFract="0.63291985"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07145"
                           xFract="0.46244056"
                           y3="4.21524"
                           yFract="0.95285432"
                           z3="4.14264"
                           zFract="0.24600624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87442"
                           xFract="0.81392854"
                           y3="0.49063"
                           yFract="0.11090769"
                           z3="6.35371"
                           zFract="0.37730826"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.48475"
                           xFract="0.90942269"
                           y3="2.01045"
                           yFract="0.45446267"
                           z3="16.80433"
                           zFract="0.99790714"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33575"
                           xFract="0.59925219"
                           y3="1.25631"
                           yFract="0.28398919"
                           z3="2.10537"
                           zFract="0.12502514"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69969"
                           xFract="0.2668437"
                           y3="3.57282"
                           yFract="0.80763524"
                           z3="12.68914"
                           zFract="0.75353099"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53875"
                           xFract="0.04598988"
                           y3="1.34004"
                           yFract="0.30291571"
                           z3="14.65043"
                           zFract="0.87000009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03043"
                           xFract="0.46399702"
                           y3="4.05255"
                           yFract="0.91607829"
                           z3="8.36097"
                           zFract="0.49650725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96425"
                           xFract="0.46587291"
                           y3="0.71968"
                           yFract="0.16268398"
                           z3="10.46587"
                           zFract="0.62150448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.37226"
                           xFract="0.4958297"
                           y3="2.01008"
                           yFract="0.45437857"
                           z3="4.2886"
                           zFract="0.25467392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59676"
                           xFract="0.80949263"
                           y3="2.66435"
                           yFract="0.60227647"
                           z3="6.16364"
                           zFract="0.36602116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15105"
                           xFract="0.89164712"
                           y3="4.16321"
                           yFract="0.94109343"
                           z3="0.03526"
                           zFract="0.00209388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09862"
                           xFract="0.62890577"
                           y3="3.66144"
                           yFract="0.82766817"
                           z3="2.20809"
                           zFract="0.13112506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5928"
                           xFract="0.27108252"
                           y3="1.37167"
                           yFract="0.31006592"
                           z3="12.51814"
                           zFract="0.74337634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.9917"
                           xFract="0.01859173"
                           y3="3.61421"
                           yFract="0.81699116"
                           z3="14.79713"
                           zFract="0.87871172"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.31356"
                           xFract="0.47300415"
                           y3="1.9098"
                           yFract="0.43171028"
                           z3="8.28981"
                           zFract="0.49228149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67802"
                           xFract="0.46469397"
                           y3="2.93706"
                           yFract="0.6639221"
                           z3="10.46967"
                           zFract="0.62173014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.744">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="-2.48252"
                           xFract="0.00055594"
                           y3="4.30476"
                           yFract="0.97308977"
                           z3="4.25982"
                           zFract="0.25296485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27149"
                           xFract="0.30288586"
                           y3="0.47753"
                           yFract="0.10794586"
                           z3="6.45752"
                           zFract="0.38347291"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82832"
                           xFract="0.39004729"
                           y3="2.01629"
                           yFract="0.45578222"
                           z3="0.07082"
                           zFract="0.00420557"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.21195"
                           xFract="0.10411564"
                           y3="1.28828"
                           yFract="0.29121544"
                           z3="1.96697"
                           zFract="0.11680641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.74897"
                           xFract="0.74580501"
                           y3="3.56928"
                           yFract="0.80683556"
                           z3="12.50582"
                           zFract="0.74264473"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84871"
                           xFract="0.50398263"
                           y3="1.25698"
                           yFract="0.28414054"
                           z3="14.69012"
                           zFract="0.87235704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50468"
                           xFract="0.94502817"
                           y3="4.0230"
                           yFract="0.90939906"
                           z3="8.6031"
                           zFract="0.51088588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43135"
                           xFract="0.94457414"
                           y3="0.6819"
                           yFract="0.15414436"
                           z3="10.60338"
                           zFract="0.62967036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.77223"
                           xFract="0.9808646"
                           y3="2.14461"
                           yFract="0.48478958"
                           z3="4.11222"
                           zFract="0.24419978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04315"
                           xFract="0.29805826"
                           y3="2.56236"
                           yFract="0.57922108"
                           z3="6.2301"
                           zFract="0.36996782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41635"
                           xFract="0.38713498"
                           y3="4.14635"
                           yFract="0.93728167"
                           z3="0.09842"
                           zFract="0.00584457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51531"
                           xFract="0.09953239"
                           y3="3.50521"
                           yFract="0.79235183"
                           z3="2.13778"
                           zFract="0.12694978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18322"
                           xFract="0.77617015"
                           y3="1.35375"
                           yFract="0.30601567"
                           z3="12.47441"
                           zFract="0.74077948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6339"
                           xFract="0.53064661"
                           y3="3.5970"
                           yFract="0.81310142"
                           z3="14.7990"
                           zFract="0.87882276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.75326"
                           xFract="0.93678516"
                           y3="1.78747"
                           yFract="0.40405814"
                           z3="8.58227"
                           zFract="0.50964891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.28383"
                           xFract="0.97006712"
                           y3="2.89501"
                           yFract="0.65441728"
                           z3="10.6696"
                           zFract="0.63360277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07548"
                           xFract="0.46205061"
                           y3="4.21877"
                           yFract="0.95365227"
                           z3="4.13733"
                           zFract="0.24569091"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88474"
                           xFract="0.81808727"
                           y3="0.50955"
                           yFract="0.11518455"
                           z3="6.34981"
                           zFract="0.37707667"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4780"
                           xFract="0.90802103"
                           y3="2.00974"
                           yFract="0.45430218"
                           z3="16.79187"
                           zFract="0.99716721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34305"
                           xFract="0.60115485"
                           y3="1.2605"
                           yFract="0.28493634"
                           z3="2.10069"
                           zFract="0.12474723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70208"
                           xFract="0.26512576"
                           y3="3.56176"
                           yFract="0.80513513"
                           z3="12.69861"
                           zFract="0.75409335"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53952"
                           xFract="0.04621439"
                           y3="1.34336"
                           yFract="0.3036662"
                           z3="14.64975"
                           zFract="0.86995971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02942"
                           xFract="0.4654246"
                           y3="4.06693"
                           yFract="0.91932889"
                           z3="8.37178"
                           zFract="0.49714919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96787"
                           xFract="0.46600063"
                           y3="0.71454"
                           yFract="0.16152209"
                           z3="10.4638"
                           zFract="0.62138156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.35299"
                           xFract="0.49207766"
                           y3="2.01026"
                           yFract="0.45441925"
                           z3="4.28931"
                           zFract="0.25471608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60237"
                           xFract="0.81089604"
                           y3="2.66705"
                           yFract="0.6028868"
                           z3="6.16491"
                           zFract="0.36609658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14643"
                           xFract="0.88962373"
                           y3="4.15331"
                           yFract="0.93885554"
                           z3="0.03476"
                           zFract="0.00206419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09533"
                           xFract="0.62773839"
                           y3="3.65681"
                           yFract="0.82662156"
                           z3="2.20865"
                           zFract="0.13115831"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59874"
                           xFract="0.2726353"
                           y3="1.37512"
                           yFract="0.31084579"
                           z3="12.52061"
                           zFract="0.74352301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.98813"
                           xFract="0.01878878"
                           y3="3.60977"
                           yFract="0.8159875"
                           z3="14.79559"
                           zFract="0.87862026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.32044"
                           xFract="0.47536711"
                           y3="1.91879"
                           yFract="0.43374247"
                           z3="8.28545"
                           zFract="0.49202257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67415"
                           xFract="0.46453991"
                           y3="2.9424"
                           yFract="0.6651292"
                           z3="10.46934"
                           zFract="0.62171054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s1s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s10s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s2s9s10s17s20;s2s9s10s18s25;s3s11;s11s12s17s25s27;s5s6s13s21s22s24;s14s21;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.745">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.62584"
                           xFract="0.99995666"
                           y3="4.29913"
                           yFract="0.97181823"
                           z3="4.24891"
                           zFract="0.25231697"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26981"
                           xFract="0.30195568"
                           y3="0.47221"
                           yFract="0.10674328"
                           z3="6.44865"
                           zFract="0.38294617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81625"
                           xFract="0.38774657"
                           y3="2.01684"
                           yFract="0.45590654"
                           z3="0.06682"
                           zFract="0.00396803"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.22146"
                           xFract="0.10251613"
                           y3="1.2906"
                           yFract="0.29173988"
                           z3="1.96952"
                           zFract="0.11695784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75304"
                           xFract="0.74654978"
                           y3="3.56882"
                           yFract="0.80673158"
                           z3="12.50674"
                           zFract="0.74269936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85748"
                           xFract="0.50604648"
                           y3="1.26005"
                           yFract="0.28483451"
                           z3="14.6998"
                           zFract="0.87293188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50454"
                           xFract="0.94411239"
                           y3="4.01514"
                           yFract="0.90762231"
                           z3="8.61565"
                           zFract="0.51163115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43471"
                           xFract="0.9463113"
                           y3="0.69145"
                           yFract="0.15630314"
                           z3="10.62369"
                           zFract="0.63087645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76941"
                           xFract="0.9802809"
                           y3="2.14433"
                           yFract="0.48472629"
                           z3="4.09647"
                           zFract="0.24326448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04426"
                           xFract="0.29772287"
                           y3="2.55747"
                           yFract="0.5781157"
                           z3="6.23608"
                           zFract="0.37032293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41342"
                           xFract="0.38711858"
                           y3="4.14113"
                           yFract="0.93610169"
                           z3="0.09857"
                           zFract="0.00585347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51024"
                           xFract="0.09962749"
                           y3="3.49727"
                           yFract="0.79055699"
                           z3="2.15015"
                           zFract="0.12768435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18533"
                           xFract="0.77532185"
                           y3="1.34259"
                           yFract="0.30349296"
                           z3="12.46659"
                           zFract="0.74031509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64725"
                           xFract="0.53297977"
                           y3="3.59452"
                           yFract="0.81254082"
                           z3="14.79392"
                           zFract="0.87852109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76112"
                           xFract="0.93880536"
                           y3="1.79173"
                           yFract="0.40502111"
                           z3="8.56883"
                           zFract="0.50885079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2686"
                           xFract="0.96764397"
                           y3="2.89995"
                           yFract="0.65553396"
                           z3="10.6804"
                           zFract="0.63424411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07872"
                           xFract="0.46186278"
                           y3="4.22272"
                           yFract="0.95454517"
                           z3="4.13355"
                           zFract="0.24546644"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89447"
                           xFract="0.82204234"
                           y3="0.52769"
                           yFract="0.1192851"
                           z3="6.34578"
                           zFract="0.37683735"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.47044"
                           xFract="0.90640768"
                           y3="2.00856"
                           yFract="0.45403543"
                           z3="16.77934"
                           zFract="0.99642313"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3500"
                           xFract="0.60308167"
                           y3="1.26551"
                           yFract="0.28606885"
                           z3="2.0959"
                           zFract="0.12446278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70453"
                           xFract="0.26344242"
                           y3="3.55111"
                           yFract="0.8027277"
                           z3="12.70809"
                           zFract="0.75465631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5416"
                           xFract="0.04623217"
                           y3="1.34712"
                           yFract="0.30451614"
                           z3="14.6494"
                           zFract="0.86993893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0278"
                           xFract="0.46666834"
                           y3="4.08074"
                           yFract="0.92245063"
                           z3="8.38219"
                           zFract="0.49776737"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97059"
                           xFract="0.46595555"
                           y3="0.70943"
                           yFract="0.16036697"
                           z3="10.46162"
                           zFract="0.6212521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33273"
                           xFract="0.48815442"
                           y3="2.01064"
                           yFract="0.45450515"
                           z3="4.28873"
                           zFract="0.25468164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6082"
                           xFract="0.81239451"
                           y3="2.67021"
                           yFract="0.60360112"
                           z3="6.16788"
                           zFract="0.36627295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14155"
                           xFract="0.88759919"
                           y3="4.14385"
                           yFract="0.93671711"
                           z3="0.03432"
                           zFract="0.00203806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.09219"
                           xFract="0.6264105"
                           y3="3.6505"
                           yFract="0.82519519"
                           z3="2.20869"
                           zFract="0.13116069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60515"
                           xFract="0.27425635"
                           y3="1.37836"
                           yFract="0.31157819"
                           z3="12.52318"
                           zFract="0.74367563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.98407"
                           xFract="0.01894499"
                           y3="3.60412"
                           yFract="0.81471032"
                           z3="14.79344"
                           zFract="0.87849259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.32674"
                           xFract="0.47759279"
                           y3="1.92757"
                           yFract="0.43572719"
                           z3="8.28194"
                           zFract="0.49181414"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67004"
                           xFract="0.46426428"
                           y3="2.94708"
                           yFract="0.66618711"
                           z3="10.46875"
                           zFract="0.62167551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s10s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s11s12s17s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.746">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.62461"
                           xFract="0.99914283"
                           y3="4.29406"
                           yFract="0.97067216"
                           z3="4.23803"
                           zFract="0.25167087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26867"
                           xFract="0.30101141"
                           y3="0.46583"
                           yFract="0.10530108"
                           z3="6.43877"
                           zFract="0.38235946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80546"
                           xFract="0.38569078"
                           y3="2.01734"
                           yFract="0.45601956"
                           z3="0.06164"
                           zFract="0.00366043"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.23093"
                           xFract="0.10095271"
                           y3="1.29317"
                           yFract="0.29232082"
                           z3="1.97367"
                           zFract="0.11720428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.75818"
                           xFract="0.74749498"
                           y3="3.56828"
                           yFract="0.80660952"
                           z3="12.50917"
                           zFract="0.74284366"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86738"
                           xFract="0.50840613"
                           y3="1.26378"
                           yFract="0.28567768"
                           z3="14.7096"
                           zFract="0.87351384"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50524"
                           xFract="0.94340625"
                           y3="4.00768"
                           yFract="0.90593598"
                           z3="8.62702"
                           zFract="0.51230634"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43905"
                           xFract="0.94823127"
                           y3="0.70092"
                           yFract="0.15844383"
                           z3="10.64304"
                           zFract="0.63202553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76737"
                           xFract="0.97966227"
                           y3="2.14239"
                           yFract="0.48428775"
                           z3="4.08113"
                           zFract="0.24235353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04496"
                           xFract="0.2974824"
                           y3="2.55413"
                           yFract="0.57736069"
                           z3="6.24246"
                           zFract="0.3707018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41052"
                           xFract="0.38721272"
                           y3="4.13694"
                           yFract="0.93515454"
                           z3="0.09826"
                           zFract="0.00583506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50526"
                           xFract="0.09971403"
                           y3="3.48941"
                           yFract="0.78878024"
                           z3="2.16178"
                           zFract="0.12837499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18657"
                           xFract="0.77432245"
                           y3="1.3316"
                           yFract="0.30100867"
                           z3="12.46104"
                           zFract="0.73998551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6607"
                           xFract="0.5352986"
                           y3="3.59174"
                           yFract="0.8119124"
                           z3="14.78879"
                           zFract="0.87821645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.76975"
                           xFract="0.94105315"
                           y3="1.79667"
                           yFract="0.4061378"
                           z3="8.55446"
                           zFract="0.50799744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.25308"
                           xFract="0.96523864"
                           y3="2.90555"
                           yFract="0.65679983"
                           z3="10.69037"
                           zFract="0.63483617"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08116"
                           xFract="0.46188129"
                           y3="4.22711"
                           yFract="0.95553753"
                           z3="4.13132"
                           zFract="0.24533401"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90349"
                           xFract="0.82574538"
                           y3="0.54483"
                           yFract="0.1231596"
                           z3="6.34163"
                           zFract="0.3765909"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.46206"
                           xFract="0.90457729"
                           y3="2.00688"
                           yFract="0.45365567"
                           z3="16.76684"
                           zFract="0.99568083"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35646"
                           xFract="0.60499733"
                           y3="1.27127"
                           yFract="0.2873709"
                           z3="2.09099"
                           zFract="0.1241712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70699"
                           xFract="0.26180459"
                           y3="3.54088"
                           yFract="0.80041521"
                           z3="12.71752"
                           zFract="0.7552163"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54487"
                           xFract="0.04605768"
                           y3="1.35124"
                           yFract="0.30544747"
                           z3="14.64934"
                           zFract="0.86993536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02563"
                           xFract="0.46773433"
                           y3="4.09393"
                           yFract="0.92543223"
                           z3="8.39202"
                           zFract="0.49835112"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97235"
                           xFract="0.4657361"
                           y3="0.70444"
                           yFract="0.15923899"
                           z3="10.45937"
                           zFract="0.62111848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31169"
                           xFract="0.48410221"
                           y3="2.01123"
                           yFract="0.45463851"
                           z3="4.28689"
                           zFract="0.25457237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61414"
                           xFract="0.81396085"
                           y3="2.67378"
                           yFract="0.60440812"
                           z3="6.17239"
                           zFract="0.36654077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13647"
                           xFract="0.88559313"
                           y3="4.1349"
                           yFract="0.93469396"
                           z3="0.03399"
                           zFract="0.00201846"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08924"
                           xFract="0.62493445"
                           y3="3.64255"
                           yFract="0.82339809"
                           z3="2.20819"
                           zFract="0.131131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61206"
                           xFract="0.27594816"
                           y3="1.38136"
                           yFract="0.31225634"
                           z3="12.52593"
                           zFract="0.74383894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.97952"
                           xFract="0.0190762"
                           y3="3.5974"
                           yFract="0.81319126"
                           z3="14.79076"
                           zFract="0.87833344"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33241"
                           xFract="0.4796601"
                           y3="1.93604"
                           yFract="0.43764183"
                           z3="8.27925"
                           zFract="0.49165439"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66569"
                           xFract="0.4638648"
                           y3="2.95108"
                           yFract="0.66709131"
                           z3="10.46791"
                           zFract="0.62162562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s12;s2s15;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s11s12s17s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.747">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.6219"
                           xFract="0.99810369"
                           y3="4.28956"
                           yFract="0.96965494"
                           z3="4.22727"
                           zFract="0.2510319"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26815"
                           xFract="0.30007774"
                           y3="0.45847"
                           yFract="0.10363735"
                           z3="6.4280"
                           zFract="0.38171989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79593"
                           xFract="0.38386244"
                           y3="2.01767"
                           yFract="0.45609416"
                           z3="0.05538"
                           zFract="0.00328868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24023"
                           xFract="0.0994384"
                           y3="1.29588"
                           yFract="0.29293342"
                           z3="1.97927"
                           zFract="0.11753683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.7643"
                           xFract="0.74861733"
                           y3="3.56761"
                           yFract="0.80645806"
                           z3="12.51313"
                           zFract="0.74307882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87831"
                           xFract="0.51103072"
                           y3="1.26807"
                           yFract="0.28664744"
                           z3="14.71948"
                           zFract="0.87410055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.50677"
                           xFract="0.94292703"
                           y3="4.00079"
                           yFract="0.9043785"
                           z3="8.63724"
                           zFract="0.51291325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44438"
                           xFract="0.95033261"
                           y3="0.71028"
                           yFract="0.16055966"
                           z3="10.66105"
                           zFract="0.63309503"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76602"
                           xFract="0.97898545"
                           y3="2.13874"
                           yFract="0.48346267"
                           z3="4.06648"
                           zFract="0.24148356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04532"
                           xFract="0.29736639"
                           y3="2.55248"
                           yFract="0.57698771"
                           z3="6.24922"
                           zFract="0.37110324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40773"
                           xFract="0.38740401"
                           y3="4.1338"
                           yFract="0.93444474"
                           z3="0.09752"
                           zFract="0.00579112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50036"
                           xFract="0.09981541"
                           y3="3.48182"
                           yFract="0.78706453"
                           z3="2.17239"
                           zFract="0.12900505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18686"
                           xFract="0.77316533"
                           y3="1.32086"
                           yFract="0.2985809"
                           z3="12.45794"
                           zFract="0.73980142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67414"
                           xFract="0.53758608"
                           y3="3.5887"
                           yFract="0.81122521"
                           z3="14.78366"
                           zFract="0.87791181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.7792"
                           xFract="0.9435372"
                           y3="1.80228"
                           yFract="0.40740594"
                           z3="8.53937"
                           zFract="0.50710134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23741"
                           xFract="0.96286724"
                           y3="2.91171"
                           yFract="0.6581923"
                           z3="10.6994"
                           zFract="0.63537241"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08278"
                           xFract="0.46211232"
                           y3="4.23196"
                           yFract="0.95663387"
                           z3="4.13068"
                           zFract="0.24529601"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91171"
                           xFract="0.82915845"
                           y3="0.56079"
                           yFract="0.12676735"
                           z3="6.33734"
                           zFract="0.37633615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.45291"
                           xFract="0.90253965"
                           y3="2.0047"
                           yFract="0.45316288"
                           z3="16.75446"
                           zFract="0.99494566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36231"
                           xFract="0.60687044"
                           y3="1.27771"
                           yFract="0.28882666"
                           z3="2.08598"
                           zFract="0.12387369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70942"
                           xFract="0.2602235"
                           y3="3.5311"
                           yFract="0.79820444"
                           z3="12.72682"
                           zFract="0.75576857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54919"
                           xFract="0.04571381"
                           y3="1.35568"
                           yFract="0.30645113"
                           z3="14.64954"
                           zFract="0.86994724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02296"
                           xFract="0.46862445"
                           y3="4.10643"
                           yFract="0.92825785"
                           z3="8.4011"
                           zFract="0.49889032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97309"
                           xFract="0.4653407"
                           y3="0.69966"
                           yFract="0.15815847"
                           z3="10.45712"
                           zFract="0.62098487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29007"
                           xFract="0.47996132"
                           y3="2.01204"
                           yFract="0.45482161"
                           z3="4.28385"
                           zFract="0.25439184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62011"
                           xFract="0.81557828"
                           y3="2.67775"
                           yFract="0.60530554"
                           z3="6.17826"
                           zFract="0.36688935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13126"
                           xFract="0.88362717"
                           y3="4.12653"
                           yFract="0.93280192"
                           z3="0.03378"
                           zFract="0.00200599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08649"
                           xFract="0.62331784"
                           y3="3.63301"
                           yFract="0.82124157"
                           z3="2.20716"
                           zFract="0.13106983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61954"
                           xFract="0.27772217"
                           y3="1.3841"
                           yFract="0.31287572"
                           z3="12.52894"
                           zFract="0.74401768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.97447"
                           xFract="0.0192013"
                           y3="3.58976"
                           yFract="0.81146424"
                           z3="14.78758"
                           zFract="0.8781446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33742"
                           xFract="0.48155186"
                           y3="1.9441"
                           yFract="0.43946379"
                           z3="8.27733"
                           zFract="0.49154038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6611"
                           xFract="0.46333922"
                           y3="2.95438"
                           yFract="0.66783728"
                           z3="10.46688"
                           zFract="0.62156446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s12;s2s15;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.748">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61768"
                           xFract="0.99682772"
                           y3="4.28558"
                           yFract="0.96875526"
                           z3="4.21673"
                           zFract="0.25040599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26833"
                           xFract="0.29918392"
                           y3="0.45025"
                           yFract="0.10177922"
                           z3="6.41646"
                           zFract="0.3810346"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78764"
                           xFract="0.38224633"
                           y3="2.01773"
                           yFract="0.45610772"
                           z3="0.04811"
                           zFract="0.00285696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24922"
                           xFract="0.09798929"
                           y3="1.29863"
                           yFract="0.29355505"
                           z3="1.98613"
                           zFract="0.1179442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.77133"
                           xFract="0.74990427"
                           y3="3.56682"
                           yFract="0.80627949"
                           z3="12.51861"
                           zFract="0.74340425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89015"
                           xFract="0.5138877"
                           y3="1.27284"
                           yFract="0.2877257"
                           z3="14.72937"
                           zFract="0.87468786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5091"
                           xFract="0.94268467"
                           y3="3.99461"
                           yFract="0.90298151"
                           z3="8.64631"
                           zFract="0.51345186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45068"
                           xFract="0.95260802"
                           y3="0.7195"
                           yFract="0.16264384"
                           z3="10.67738"
                           zFract="0.63406477"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76525"
                           xFract="0.97822889"
                           y3="2.13338"
                           yFract="0.48225104"
                           z3="4.05282"
                           zFract="0.24067237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04542"
                           xFract="0.29740405"
                           y3="2.55264"
                           yFract="0.57702388"
                           z3="6.25633"
                           zFract="0.37152546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40516"
                           xFract="0.3876709"
                           y3="4.13171"
                           yFract="0.9339723"
                           z3="0.09637"
                           zFract="0.00572283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49558"
                           xFract="0.09994643"
                           y3="3.4747"
                           yFract="0.78545505"
                           z3="2.18173"
                           zFract="0.1295597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18612"
                           xFract="0.77184049"
                           y3="1.31042"
                           yFract="0.29622094"
                           z3="12.45741"
                           zFract="0.73976995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6875"
                           xFract="0.53983417"
                           y3="3.58545"
                           yFract="0.81049055"
                           z3="14.77856"
                           zFract="0.87760896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.78946"
                           xFract="0.94625667"
                           y3="1.80857"
                           yFract="0.4088278"
                           z3="8.52379"
                           zFract="0.50617614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22171"
                           xFract="0.96053856"
                           y3="2.9183"
                           yFract="0.65968196"
                           z3="10.70741"
                           zFract="0.63584807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08358"
                           xFract="0.46255361"
                           y3="4.23725"
                           yFract="0.95782967"
                           z3="4.13161"
                           zFract="0.24535123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91903"
                           xFract="0.83223936"
                           y3="0.57537"
                           yFract="0.13006316"
                           z3="6.33291"
                           zFract="0.37607308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.44304"
                           xFract="0.90030228"
                           y3="2.0020"
                           yFract="0.45255254"
                           z3="16.74229"
                           zFract="0.99422296"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36745"
                           xFract="0.60866785"
                           y3="1.28471"
                           yFract="0.29040901"
                           z3="2.08085"
                           zFract="0.12356905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71175"
                           xFract="0.25871171"
                           y3="3.52176"
                           yFract="0.79609313"
                           z3="12.73591"
                           zFract="0.75630837"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.55441"
                           xFract="0.04521975"
                           y3="1.36035"
                           yFract="0.30750678"
                           z3="14.64995"
                           zFract="0.86997159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01984"
                           xFract="0.4693451"
                           y3="4.11821"
                           yFract="0.93092072"
                           z3="8.40926"
                           zFract="0.4993749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97277"
                           xFract="0.46476832"
                           y3="0.69515"
                           yFract="0.15713898"
                           z3="10.45495"
                           zFract="0.62085601"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26807"
                           xFract="0.47577318"
                           y3="2.01309"
                           yFract="0.45505895"
                           z3="4.27965"
                           zFract="0.25414243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62599"
                           xFract="0.81721764"
                           y3="2.68207"
                           yFract="0.60628208"
                           z3="6.18529"
                           zFract="0.36730682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12598"
                           xFract="0.88171872"
                           y3="4.11879"
                           yFract="0.93105229"
                           z3="0.03369"
                           zFract="0.00200064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08396"
                           xFract="0.62157362"
                           y3="3.62196"
                           yFract="0.81874372"
                           z3="2.20559"
                           zFract="0.1309766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62759"
                           xFract="0.27957725"
                           y3="1.38657"
                           yFract="0.31343407"
                           z3="12.53229"
                           zFract="0.74421662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.96893"
                           xFract="0.01933529"
                           y3="3.58135"
                           yFract="0.80956316"
                           z3="14.7840"
                           zFract="0.877932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34173"
                           xFract="0.48324782"
                           y3="1.95164"
                           yFract="0.44116821"
                           z3="8.27613"
                           zFract="0.49146912"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65629"
                           xFract="0.46269259"
                           y3="2.95699"
                           yFract="0.66842726"
                           z3="10.46571"
                           zFract="0.62149498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s12;s2s15;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.749">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61192"
                           xFract="0.99530566"
                           y3="4.28209"
                           yFract="0.96796634"
                           z3="4.20648"
                           zFract="0.24979731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26924"
                           xFract="0.29835049"
                           y3="0.4413"
                           yFract="0.09975607"
                           z3="6.40428"
                           zFract="0.38031131"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78052"
                           xFract="0.38081858"
                           y3="2.01743"
                           yFract="0.4560399"
                           z3="0.03995"
                           zFract="0.00237239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25775"
                           xFract="0.09662346"
                           y3="1.30132"
                           yFract="0.29416312"
                           z3="1.99407"
                           zFract="0.11841571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.77918"
                           xFract="0.75133478"
                           y3="3.56588"
                           yFract="0.806067"
                           z3="12.52562"
                           zFract="0.74382053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90276"
                           xFract="0.51693499"
                           y3="1.27796"
                           yFract="0.28888307"
                           z3="14.7392"
                           zFract="0.8752716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.5122"
                           xFract="0.94269138"
                           y3="3.9893"
                           yFract="0.90178119"
                           z3="8.65424"
                           zFract="0.51392277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45791"
                           xFract="0.9550474"
                           y3="0.72856"
                           yFract="0.16469186"
                           z3="10.69174"
                           zFract="0.63491753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76496"
                           xFract="0.97737416"
                           y3="2.12632"
                           yFract="0.48065513"
                           z3="4.04043"
                           zFract="0.23993661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04535"
                           xFract="0.29762431"
                           y3="2.55471"
                           yFract="0.5774918"
                           z3="6.26377"
                           zFract="0.37196727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40287"
                           xFract="0.3879994"
                           y3="4.13065"
                           yFract="0.93373269"
                           z3="0.09481"
                           zFract="0.00563019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49093"
                           xFract="0.10012546"
                           y3="3.46823"
                           yFract="0.78399251"
                           z3="2.18955"
                           zFract="0.13002408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18429"
                           xFract="0.77034181"
                           y3="1.30033"
                           yFract="0.29394009"
                           z3="12.45955"
                           zFract="0.73989703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70068"
                           xFract="0.54202554"
                           y3="3.58201"
                           yFract="0.80971295"
                           z3="14.77355"
                           zFract="0.87731144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.80053"
                           xFract="0.94920705"
                           y3="1.8155"
                           yFract="0.41039433"
                           z3="8.5079"
                           zFract="0.50523253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20612"
                           xFract="0.95826533"
                           y3="2.92519"
                           yFract="0.66123944"
                           z3="10.71435"
                           zFract="0.6362602"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0836"
                           xFract="0.46319846"
                           y3="4.24299"
                           yFract="0.9591272"
                           z3="4.13409"
                           zFract="0.24549851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92537"
                           xFract="0.83495661"
                           y3="0.58843"
                           yFract="0.13301537"
                           z3="6.32833"
                           zFract="0.3758011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4325"
                           xFract="0.89787724"
                           y3="1.9988"
                           yFract="0.45182918"
                           z3="16.73045"
                           zFract="0.99351985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37177"
                           xFract="0.61035672"
                           y3="1.29217"
                           yFract="0.29209535"
                           z3="2.07562"
                           zFract="0.12325847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71392"
                           xFract="0.25728324"
                           y3="3.51288"
                           yFract="0.79408581"
                           z3="12.74469"
                           zFract="0.75682976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.56038"
                           xFract="0.04459694"
                           y3="1.36518"
                           yFract="0.3085986"
                           z3="14.65051"
                           zFract="0.87000484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01637"
                           xFract="0.46991246"
                           y3="4.12924"
                           yFract="0.93341405"
                           z3="8.41636"
                           zFract="0.49979652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9714"
                           xFract="0.46403332"
                           y3="0.69102"
                           yFract="0.1562054"
                           z3="10.45294"
                           zFract="0.62073665"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24588"
                           xFract="0.47157496"
                           y3="2.01438"
                           yFract="0.45535055"
                           z3="4.27439"
                           zFract="0.25383007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63167"
                           xFract="0.81885289"
                           y3="2.6867"
                           yFract="0.60732869"
                           z3="6.19329"
                           zFract="0.36778189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12072"
                           xFract="0.87989217"
                           y3="4.11174"
                           yFract="0.92945864"
                           z3="0.03373"
                           zFract="0.00200302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.08164"
                           xFract="0.61971116"
                           y3="3.6095"
                           yFract="0.81592714"
                           z3="2.2035"
                           zFract="0.13085249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63625"
                           xFract="0.28151784"
                           y3="1.38874"
                           yFract="0.3139246"
                           z3="12.53605"
                           zFract="0.7444399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.96289"
                           xFract="0.01950162"
                           y3="3.57236"
                           yFract="0.80753098"
                           z3="14.78009"
                           zFract="0.87769981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34533"
                           xFract="0.4847347"
                           y3="1.95856"
                           yFract="0.44273247"
                           z3="8.2756"
                           zFract="0.49143764"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65127"
                           xFract="0.46192912"
                           y3="2.95893"
                           yFract="0.6688658"
                           z3="10.46446"
                           zFract="0.62142075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s12;s2s15;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.750">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.60464"
                           xFract="0.99353464"
                           y3="4.27903"
                           yFract="0.96727463"
                           z3="4.19659"
                           zFract="0.24921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27092"
                           xFract="0.29760337"
                           y3="0.43178"
                           yFract="0.09760408"
                           z3="6.39156"
                           zFract="0.37955594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7745"
                           xFract="0.37955531"
                           y3="2.01668"
                           yFract="0.45587036"
                           z3="0.03102"
                           zFract="0.00184209"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2657"
                           xFract="0.09535082"
                           y3="1.30383"
                           yFract="0.29473051"
                           z3="2.00286"
                           zFract="0.1189377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.78779"
                           xFract="0.75289937"
                           y3="3.56481"
                           yFract="0.80582513"
                           z3="12.53412"
                           zFract="0.74432529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9160"
                           xFract="0.52013386"
                           y3="1.28333"
                           yFract="0.29009697"
                           z3="14.74892"
                           zFract="0.87584882"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.51601"
                           xFract="0.9429501"
                           y3="3.98499"
                           yFract="0.90080691"
                           z3="8.66103"
                           zFract="0.51432599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46601"
                           xFract="0.95763676"
                           y3="0.73744"
                           yFract="0.16669918"
                           z3="10.70391"
                           zFract="0.63564023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76502"
                           xFract="0.97640259"
                           y3="2.11762"
                           yFract="0.4786885"
                           z3="4.0296"
                           zFract="0.23929348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04521"
                           xFract="0.29805352"
                           y3="2.55875"
                           yFract="0.57840504"
                           z3="6.2715"
                           zFract="0.37242631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40095"
                           xFract="0.38837187"
                           y3="4.13062"
                           yFract="0.93372591"
                           z3="0.09287"
                           zFract="0.00551499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48641"
                           xFract="0.10037286"
                           y3="3.46259"
                           yFract="0.78271759"
                           z3="2.19564"
                           zFract="0.13038573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18135"
                           xFract="0.76867105"
                           y3="1.29064"
                           yFract="0.29174967"
                           z3="12.46436"
                           zFract="0.74018267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7136"
                           xFract="0.5441468"
                           y3="3.5784"
                           yFract="0.80889691"
                           z3="14.76867"
                           zFract="0.87702165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.81239"
                           xFract="0.95238216"
                           y3="1.82305"
                           yFract="0.412101"
                           z3="8.49186"
                           zFract="0.50428001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19076"
                           xFract="0.95605521"
                           y3="2.93224"
                           yFract="0.66283309"
                           z3="10.72018"
                           zFract="0.63660641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08287"
                           xFract="0.46403987"
                           y3="4.24917"
                           yFract="0.96052419"
                           z3="4.13806"
                           zFract="0.24573426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93068"
                           xFract="0.83728122"
                           y3="0.5998"
                           yFract="0.13558556"
                           z3="6.32356"
                           zFract="0.37551784"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.42137"
                           xFract="0.89528018"
                           y3="1.9951"
                           yFract="0.45099279"
                           z3="16.71905"
                           zFract="0.99284288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37518"
                           xFract="0.61190474"
                           y3="1.29996"
                           yFract="0.29385628"
                           z3="2.07028"
                           zFract="0.12294136"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71587"
                           xFract="0.25594643"
                           y3="3.50443"
                           yFract="0.79217569"
                           z3="12.75307"
                           zFract="0.7573274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.56691"
                           xFract="0.04387355"
                           y3="1.37009"
                           yFract="0.3097085"
                           z3="14.65119"
                           zFract="0.87004522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0126"
                           xFract="0.47033407"
                           y3="4.1395"
                           yFract="0.93573332"
                           z3="8.42228"
                           zFract="0.50014808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96897"
                           xFract="0.46314055"
                           y3="0.68733"
                           yFract="0.15537127"
                           z3="10.45118"
                           zFract="0.62063213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22367"
                           xFract="0.46740108"
                           y3="2.01592"
                           yFract="0.45569867"
                           z3="4.26815"
                           zFract="0.25345952"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63706"
                           xFract="0.82046189"
                           y3="2.6916"
                           yFract="0.60843633"
                           z3="6.2021"
                           zFract="0.36830507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11555"
                           xFract="0.87816914"
                           y3="4.10545"
                           yFract="0.92803679"
                           z3="0.03391"
                           zFract="0.00201371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07951"
                           xFract="0.61773782"
                           y3="3.59573"
                           yFract="0.81281443"
                           z3="2.20092"
                           zFract="0.13069928"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64551"
                           xFract="0.28354198"
                           y3="1.39061"
                           yFract="0.31434731"
                           z3="12.54031"
                           zFract="0.74469288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.95639"
                           xFract="0.01971165"
                           y3="3.56296"
                           yFract="0.80540611"
                           z3="14.77596"
                           zFract="0.87745456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34822"
                           xFract="0.48600348"
                           y3="1.96478"
                           yFract="0.4441385"
                           z3="8.27567"
                           zFract="0.4914418"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64606"
                           xFract="0.46105386"
                           y3="2.96021"
                           yFract="0.66915514"
                           z3="10.46321"
                           zFract="0.62134652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.751">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.59588"
                           xFract="0.9915157"
                           y3="4.27634"
                           yFract="0.96666655"
                           z3="4.18713"
                           zFract="0.24864823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27339"
                           xFract="0.29696457"
                           y3="0.42185"
                           yFract="0.09535941"
                           z3="6.37841"
                           zFract="0.37877505"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76949"
                           xFract="0.37842872"
                           y3="2.01539"
                           yFract="0.45557876"
                           z3="0.02144"
                           zFract="0.00127319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27293"
                           xFract="0.09418636"
                           y3="1.30605"
                           yFract="0.29523233"
                           z3="2.01229"
                           zFract="0.11949769"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.79705"
                           xFract="0.75457766"
                           y3="3.56362"
                           yFract="0.80555613"
                           z3="12.54404"
                           zFract="0.74491438"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92971"
                           xFract="0.52344056"
                           y3="1.28884"
                           yFract="0.2913425"
                           z3="14.75845"
                           zFract="0.87641475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52051"
                           xFract="0.94346823"
                           y3="3.98178"
                           yFract="0.90008129"
                           z3="8.66668"
                           zFract="0.51466151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47485"
                           xFract="0.96035064"
                           y3="0.74614"
                           yFract="0.16866582"
                           z3="10.71376"
                           zFract="0.63622516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76531"
                           xFract="0.97529747"
                           y3="2.10734"
                           yFract="0.4763647"
                           z3="4.02058"
                           zFract="0.23875784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04511"
                           xFract="0.29871661"
                           y3="2.56479"
                           yFract="0.57977038"
                           z3="6.27949"
                           zFract="0.37290079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39947"
                           xFract="0.38876785"
                           y3="4.13156"
                           yFract="0.93393839"
                           z3="0.09056"
                           zFract="0.00537781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48202"
                           xFract="0.1007067"
                           y3="3.45794"
                           yFract="0.78166646"
                           z3="2.19986"
                           zFract="0.13063633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17731"
                           xFract="0.76683129"
                           y3="1.28136"
                           yFract="0.28965193"
                           z3="12.4718"
                           zFract="0.74062448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.72617"
                           xFract="0.54618485"
                           y3="3.57466"
                           yFract="0.80805149"
                           z3="14.76396"
                           zFract="0.87674195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.82501"
                           xFract="0.95576935"
                           y3="1.83116"
                           yFract="0.41393427"
                           z3="8.47583"
                           zFract="0.50332809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17576"
                           xFract="0.95391557"
                           y3="2.93929"
                           yFract="0.66442674"
                           z3="10.72492"
                           zFract="0.63688789"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08143"
                           xFract="0.4650666"
                           y3="4.25576"
                           yFract="0.96201385"
                           z3="4.14344"
                           zFract="0.24605375"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93491"
                           xFract="0.83919322"
                           y3="0.60939"
                           yFract="0.13775338"
                           z3="6.3186"
                           zFract="0.37522329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40973"
                           xFract="0.89253017"
                           y3="1.99093"
                           yFract="0.45005016"
                           z3="16.70822"
                           zFract="0.99219975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37761"
                           xFract="0.61328352"
                           y3="1.30795"
                           yFract="0.29566241"
                           z3="2.06483"
                           zFract="0.12261772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71751"
                           xFract="0.25472005"
                           y3="3.49642"
                           yFract="0.79036503"
                           z3="12.76093"
                           zFract="0.75779416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57382"
                           xFract="0.04307464"
                           y3="1.37499"
                           yFract="0.31081614"
                           z3="14.65193"
                           zFract="0.87008917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00862"
                           xFract="0.4706264"
                           y3="4.14898"
                           yFract="0.93787627"
                           z3="8.42691"
                           zFract="0.50042302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96551"
                           xFract="0.46210492"
                           y3="0.68416"
                           yFract="0.15465469"
                           z3="10.44977"
                           zFract="0.6205484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20163"
                           xFract="0.46328648"
                           y3="2.01769"
                           yFract="0.45609877"
                           z3="4.26103"
                           zFract="0.2530367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64205"
                           xFract="0.82201631"
                           y3="2.69671"
                           yFract="0.60959145"
                           z3="6.21153"
                           zFract="0.36886506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11053"
                           xFract="0.87656702"
                           y3="4.09997"
                           yFract="0.92679803"
                           z3="0.03422"
                           zFract="0.00203212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07753"
                           xFract="0.61566048"
                           y3="3.58078"
                           yFract="0.80943499"
                           z3="2.19786"
                           zFract="0.13051756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65536"
                           xFract="0.28564658"
                           y3="1.39217"
                           yFract="0.31469995"
                           z3="12.54514"
                           zFract="0.7449797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.94943"
                           xFract="0.01998574"
                           y3="3.55333"
                           yFract="0.80322925"
                           z3="14.7717"
                           zFract="0.87720158"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35038"
                           xFract="0.48703893"
                           y3="1.9702"
                           yFract="0.44536369"
                           z3="8.27629"
                           zFract="0.49147862"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64068"
                           xFract="0.46007524"
                           y3="2.96087"
                           yFract="0.66930433"
                           z3="10.46201"
                           zFract="0.62127526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s6;s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.752">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.5857"
                           xFract="0.98925042"
                           y3="4.27393"
                           yFract="0.96612177"
                           z3="4.17816"
                           zFract="0.24811556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27665"
                           xFract="0.29645443"
                           y3="0.41169"
                           yFract="0.09306274"
                           z3="6.36493"
                           zFract="0.37797455"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76537"
                           xFract="0.37741081"
                           y3="2.01352"
                           yFract="0.45515605"
                           z3="0.01133"
                           zFract="0.00067282"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2793"
                           xFract="0.09314617"
                           y3="1.30788"
                           yFract="0.295646"
                           z3="2.02209"
                           zFract="0.12007965"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.80687"
                           xFract="0.75635539"
                           y3="3.56234"
                           yFract="0.80526679"
                           z3="12.5553"
                           zFract="0.74558304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94373"
                           xFract="0.52681134"
                           y3="1.29438"
                           yFract="0.29259482"
                           z3="14.76769"
                           zFract="0.87696345"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.52563"
                           xFract="0.94424337"
                           y3="3.97977"
                           yFract="0.89962693"
                           z3="8.67116"
                           zFract="0.51492755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4843"
                           xFract="0.9631602"
                           y3="0.75463"
                           yFract="0.17058498"
                           z3="10.7212"
                           zFract="0.63666698"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76568"
                           xFract="0.97404524"
                           y3="2.09562"
                           yFract="0.4737154"
                           z3="4.01359"
                           zFract="0.23834274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04516"
                           xFract="0.29963173"
                           y3="2.5728"
                           yFract="0.58158104"
                           z3="6.28768"
                           zFract="0.37338714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39849"
                           xFract="0.38917106"
                           y3="4.13343"
                           yFract="0.93436111"
                           z3="0.08788"
                           zFract="0.00521866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47778"
                           xFract="0.10114002"
                           y3="3.45443"
                           yFract="0.78087303"
                           z3="2.2021"
                           zFract="0.13076935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17222"
                           xFract="0.76483683"
                           y3="1.27253"
                           yFract="0.2876559"
                           z3="12.48176"
                           zFract="0.74121595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73831"
                           xFract="0.54812629"
                           y3="3.57081"
                           yFract="0.8071812"
                           z3="14.75949"
                           zFract="0.8764765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.83834"
                           xFract="0.95935769"
                           y3="1.83982"
                           yFract="0.41589187"
                           z3="8.45996"
                           zFract="0.50238566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16122"
                           xFract="0.95184902"
                           y3="2.94619"
                           yFract="0.66598648"
                           z3="10.72857"
                           zFract="0.63710464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07936"
                           xFract="0.46625849"
                           y3="4.26272"
                           yFract="0.96358716"
                           z3="4.15012"
                           zFract="0.24645043"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93806"
                           xFract="0.8406813"
                           y3="0.6171"
                           yFract="0.13949623"
                           z3="6.31343"
                           zFract="0.37491628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3977"
                           xFract="0.88965407"
                           y3="1.98632"
                           yFract="0.44900807"
                           z3="16.69808"
                           zFract="0.9915976"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37899"
                           xFract="0.61446353"
                           y3="1.3160"
                           yFract="0.29748212"
                           z3="2.0593"
                           zFract="0.12228932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71877"
                           xFract="0.25361552"
                           y3="3.48883"
                           yFract="0.78864931"
                           z3="12.76816"
                           zFract="0.75822351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58094"
                           xFract="0.04222444"
                           y3="1.3798"
                           yFract="0.31190344"
                           z3="14.65269"
                           zFract="0.8701343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00453"
                           xFract="0.47080904"
                           y3="4.15768"
                           yFract="0.9398429"
                           z3="8.43016"
                           zFract="0.50061602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96107"
                           xFract="0.46094412"
                           y3="0.68158"
                           yFract="0.15407148"
                           z3="10.4488"
                           zFract="0.6204908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17991"
                           xFract="0.45926052"
                           y3="2.01969"
                           yFract="0.45655086"
                           z3="4.25313"
                           zFract="0.25256757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64654"
                           xFract="0.82349207"
                           y3="2.70199"
                           yFract="0.61078499"
                           z3="6.22142"
                           zFract="0.36945236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10573"
                           xFract="0.87510404"
                           y3="4.09534"
                           yFract="0.92575142"
                           z3="0.03465"
                           zFract="0.00205765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07569"
                           xFract="0.61349526"
                           y3="3.56481"
                           yFract="0.80582497"
                           z3="2.19435"
                           zFract="0.13030912"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66578"
                           xFract="0.2878266"
                           y3="1.39341"
                           yFract="0.31498026"
                           z3="12.55059"
                           zFract="0.74530334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.94203"
                           xFract="0.02034032"
                           y3="3.54365"
                           yFract="0.80104109"
                           z3="14.76744"
                           zFract="0.87694861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35185"
                           xFract="0.4878421"
                           y3="1.97476"
                           yFract="0.44639448"
                           z3="8.27742"
                           zFract="0.49154572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63514"
                           xFract="0.459002"
                           y3="2.96097"
                           yFract="0.66932694"
                           z3="10.46094"
                           zFract="0.62121172"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s6;s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s15s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.753">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.57418"
                           xFract="0.98674317"
                           y3="4.2717"
                           yFract="0.96561767"
                           z3="4.16973"
                           zFract="0.24761495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28068"
                           xFract="0.29609164"
                           y3="0.4015"
                           yFract="0.09075929"
                           z3="6.35122"
                           zFract="0.3771604"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76203"
                           xFract="0.37647327"
                           y3="2.01101"
                           yFract="0.45458866"
                           z3="0.00083"
                           zFract="0.00004929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28471"
                           xFract="0.09223741"
                           y3="1.30921"
                           yFract="0.29594665"
                           z3="2.03205"
                           zFract="0.12067111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81717"
                           xFract="0.75822258"
                           y3="3.56102"
                           yFract="0.80496841"
                           z3="12.56781"
                           zFract="0.74632594"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95789"
                           xFract="0.5301971"
                           y3="1.29981"
                           yFract="0.29382228"
                           z3="14.77658"
                           zFract="0.87749138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53133"
                           xFract="0.94527785"
                           y3="3.97905"
                           yFract="0.89946418"
                           z3="8.67447"
                           zFract="0.51512411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4942"
                           xFract="0.96603751"
                           y3="0.76294"
                           yFract="0.17246346"
                           z3="10.72626"
                           zFract="0.63696746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76599"
                           xFract="0.97263547"
                           y3="2.08261"
                           yFract="0.47077449"
                           z3="4.00881"
                           zFract="0.23805889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04542"
                           xFract="0.30080723"
                           y3="2.58275"
                           yFract="0.58383024"
                           z3="6.29602"
                           zFract="0.3738824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39805"
                           xFract="0.38956688"
                           y3="4.13617"
                           yFract="0.93498048"
                           z3="0.08486"
                           zFract="0.00503932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47367"
                           xFract="0.10168692"
                           y3="3.45215"
                           yFract="0.78035763"
                           z3="2.20231"
                           zFract="0.13078182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16617"
                           xFract="0.76270418"
                           y3="1.26414"
                           yFract="0.28575934"
                           z3="12.49406"
                           zFract="0.74194637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74994"
                           xFract="0.54995997"
                           y3="3.56689"
                           yFract="0.80629508"
                           z3="14.75531"
                           zFract="0.87622828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.8523"
                           xFract="0.96312362"
                           y3="1.84896"
                           yFract="0.41795796"
                           z3="8.44438"
                           zFract="0.50146046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14726"
                           xFract="0.94986098"
                           y3="2.95278"
                           yFract="0.66747614"
                           z3="10.73118"
                           zFract="0.63725963"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07673"
                           xFract="0.46759844"
                           y3="4.27002"
                           yFract="0.96523733"
                           z3="4.15798"
                           zFract="0.24691719"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94011"
                           xFract="0.8417359"
                           y3="0.62288"
                           yFract="0.14080279"
                           z3="6.30803"
                           zFract="0.3745956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3854"
                           xFract="0.88668217"
                           y3="1.98133"
                           yFract="0.44788008"
                           z3="16.68881"
                           zFract="0.99104711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37928"
                           xFract="0.61542224"
                           y3="1.32398"
                           yFract="0.29928599"
                           z3="2.05368"
                           zFract="0.12195559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71958"
                           xFract="0.25264317"
                           y3="3.48163"
                           yFract="0.78702175"
                           z3="12.77462"
                           zFract="0.75860713"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58807"
                           xFract="0.04135308"
                           y3="1.38444"
                           yFract="0.31295231"
                           z3="14.65342"
                           zFract="0.87017765"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00042"
                           xFract="0.47090074"
                           y3="4.16561"
                           yFract="0.94163548"
                           z3="8.43197"
                           zFract="0.50072351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95571"
                           xFract="0.45967668"
                           y3="0.67965"
                           yFract="0.15363521"
                           z3="10.44835"
                           zFract="0.62046407"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15865"
                           xFract="0.45534608"
                           y3="2.02188"
                           yFract="0.45704591"
                           z3="4.24457"
                           zFract="0.25205924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65044"
                           xFract="0.82486249"
                           y3="2.70736"
                           yFract="0.61199888"
                           z3="6.23161"
                           zFract="0.37005749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10122"
                           xFract="0.87379956"
                           y3="4.09161"
                           yFract="0.92490825"
                           z3="0.03518"
                           zFract="0.00208913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.07392"
                           xFract="0.61124316"
                           y3="3.54795"
                           yFract="0.80201377"
                           z3="2.19043"
                           zFract="0.13007634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67668"
                           xFract="0.29006442"
                           y3="1.39433"
                           yFract="0.31518822"
                           z3="12.55669"
                           zFract="0.74566559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.93423"
                           xFract="0.02078789"
                           y3="3.5341"
                           yFract="0.79888232"
                           z3="14.76329"
                           zFract="0.87670216"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35265"
                           xFract="0.48841012"
                           y3="1.9784"
                           yFract="0.4472173"
                           z3="8.2790"
                           zFract="0.49163955"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62948"
                           xFract="0.4578465"
                           y3="2.96055"
                           yFract="0.669232"
                           z3="10.46007"
                           zFract="0.62116005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s6;s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s15s18s25;s3s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.754">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.56145"
                           xFract="0.98400921"
                           y3="4.26956"
                           yFract="0.96513392"
                           z3="4.16187"
                           zFract="0.24714819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28544"
                           xFract="0.29589097"
                           y3="0.39148"
                           yFract="0.08849428"
                           z3="6.33735"
                           zFract="0.37633674"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75935"
                           xFract="0.3755892"
                           y3="2.00783"
                           yFract="0.45386982"
                           z3="16.82963"
                           zFract="0.99940955"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28906"
                           xFract="0.09146834"
                           y3="1.30994"
                           yFract="0.29611167"
                           z3="2.04192"
                           zFract="0.12125723"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82786"
                           xFract="0.76016611"
                           y3="3.5597"
                           yFract="0.80467002"
                           z3="12.58142"
                           zFract="0.74713415"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97201"
                           xFract="0.5335479"
                           y3="1.3050"
                           yFract="0.29499548"
                           z3="14.78501"
                           zFract="0.87799198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.53754"
                           xFract="0.94656362"
                           y3="3.97967"
                           yFract="0.89960433"
                           z3="8.67657"
                           zFract="0.51524882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50435"
                           xFract="0.96894342"
                           y3="0.77107"
                           yFract="0.17430124"
                           z3="10.72899"
                           zFract="0.63712958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76608"
                           xFract="0.97106057"
                           y3="2.06852"
                           yFract="0.46758945"
                           z3="4.00636"
                           zFract="0.2379134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0460"
                           xFract="0.30225334"
                           y3="2.59454"
                           yFract="0.58649536"
                           z3="6.30442"
                           zFract="0.37438123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39821"
                           xFract="0.38993567"
                           y3="4.13971"
                           yFract="0.9357807"
                           z3="0.08148"
                           zFract="0.0048386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46971"
                           xFract="0.10235364"
                           y3="3.45119"
                           yFract="0.78014063"
                           z3="2.20053"
                           zFract="0.13067612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15931"
                           xFract="0.76046155"
                           y3="1.25618"
                           yFract="0.28395999"
                           z3="12.50848"
                           zFract="0.74280269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76097"
                           xFract="0.55167168"
                           y3="3.56293"
                           yFract="0.80539993"
                           z3="14.75148"
                           zFract="0.87600084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.86681"
                           xFract="0.96704355"
                           y3="1.85851"
                           yFract="0.42011674"
                           z3="8.42924"
                           zFract="0.50056139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13398"
                           xFract="0.94795407"
                           y3="2.95891"
                           yFract="0.66886183"
                           z3="10.73279"
                           zFract="0.63735524"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07364"
                           xFract="0.46905782"
                           y3="4.27758"
                           yFract="0.96694626"
                           z3="4.16685"
                           zFract="0.24744392"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94112"
                           xFract="0.8423699"
                           y3="0.62674"
                           yFract="0.14167535"
                           z3="6.3024"
                           zFract="0.37426127"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37294"
                           xFract="0.88364052"
                           y3="1.9760"
                           yFract="0.44667523"
                           z3="16.68055"
                           zFract="0.99055659"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37844"
                           xFract="0.616136"
                           y3="1.33175"
                           yFract="0.3010424"
                           z3="2.0480"
                           zFract="0.12161829"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71986"
                           xFract="0.2518164"
                           y3="3.4748"
                           yFract="0.78547783"
                           z3="12.78018"
                           zFract="0.7589373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59502"
                           xFract="0.04048643"
                           y3="1.38881"
                           yFract="0.31394015"
                           z3="14.65408"
                           zFract="0.87021684"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0036"
                           xFract="0.47092302"
                           y3="4.17277"
                           yFract="0.94325399"
                           z3="8.4323"
                           zFract="0.5007431"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94952"
                           xFract="0.45832474"
                           y3="0.67841"
                           yFract="0.1533549"
                           z3="10.44851"
                           zFract="0.62047357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13802"
                           xFract="0.45157532"
                           y3="2.02425"
                           yFract="0.45758164"
                           z3="4.23547"
                           zFract="0.25151885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65366"
                           xFract="0.82610319"
                           y3="2.71276"
                           yFract="0.61321955"
                           z3="6.24198"
                           zFract="0.3706733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09705"
                           xFract="0.87266788"
                           y3="4.08882"
                           yFract="0.92427757"
                           z3="0.0358"
                           zFract="0.00212594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0722"
                           xFract="0.60892285"
                           y3="3.5304"
                           yFract="0.7980466"
                           z3="2.18613"
                           zFract="0.12982099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6880"
                           xFract="0.29234716"
                           y3="1.39492"
                           yFract="0.3153216"
                           z3="12.56349"
                           zFract="0.7460694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.92606"
                           xFract="0.02134407"
                           y3="3.52487"
                           yFract="0.79679588"
                           z3="14.75939"
                           zFract="0.87647057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35282"
                           xFract="0.48874631"
                           y3="1.98108"
                           yFract="0.44782312"
                           z3="8.28101"
                           zFract="0.49175891"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62371"
                           xFract="0.456622"
                           y3="2.95971"
                           yFract="0.66904211"
                           z3="10.45946"
                           zFract="0.62112383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s2s9s10s17s20;s1s9s10s15s18s25;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.755">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.54765"
                           xFract="0.98106352"
                           y3="4.2674"
                           yFract="0.96464565"
                           z3="4.15462"
                           zFract="0.24671766"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29086"
                           xFract="0.29586132"
                           y3="0.38183"
                           yFract="0.0863129"
                           z3="6.32343"
                           zFract="0.37551012"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75722"
                           xFract="0.37473707"
                           y3="2.00398"
                           yFract="0.45299953"
                           z3="16.81871"
                           zFract="0.99876108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29227"
                           xFract="0.09084332"
                           y3="1.30997"
                           yFract="0.29611845"
                           z3="2.05148"
                           zFract="0.12182494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83887"
                           xFract="0.7621802"
                           y3="3.55845"
                           yFract="0.80438746"
                           z3="12.59597"
                           zFract="0.74799819"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9859"
                           xFract="0.53681411"
                           y3="1.30984"
                           yFract="0.29608956"
                           z3="14.79288"
                           zFract="0.87845933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.54419"
                           xFract="0.94809038"
                           y3="3.98166"
                           yFract="0.90005417"
                           z3="8.67744"
                           zFract="0.51530048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.51454"
                           xFract="0.97183681"
                           y3="0.77902"
                           yFract="0.17609834"
                           z3="10.72955"
                           zFract="0.63716283"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76581"
                           xFract="0.96931912"
                           y3="2.05358"
                           yFract="0.46421226"
                           z3="4.00633"
                           zFract="0.23791162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04696"
                           xFract="0.30396825"
                           y3="2.60805"
                           yFract="0.5895493"
                           z3="6.3128"
                           zFract="0.37487887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39898"
                           xFract="0.39026303"
                           y3="4.14394"
                           yFract="0.93673689"
                           z3="0.07776"
                           zFract="0.00461769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4659"
                           xFract="0.10314133"
                           y3="3.45156"
                           yFract="0.78022427"
                           z3="2.19684"
                           zFract="0.13045699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15178"
                           xFract="0.75813636"
                           y3="1.24865"
                           yFract="0.28225783"
                           z3="12.52475"
                           zFract="0.74376886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77133"
                           xFract="0.55324996"
                           y3="3.55895"
                           yFract="0.80450025"
                           z3="14.74807"
                           zFract="0.87579834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.88178"
                           xFract="0.97109423"
                           y3="1.86842"
                           yFract="0.4223569"
                           z3="8.41464"
                           zFract="0.49969438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12147"
                           xFract="0.94612895"
                           y3="2.96443"
                           yFract="0.67010962"
                           z3="10.73348"
                           zFract="0.63739621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07018"
                           xFract="0.47061224"
                           y3="4.28534"
                           yFract="0.96870041"
                           z3="4.17656"
                           zFract="0.24802054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94112"
                           xFract="0.84258917"
                           y3="0.62868"
                           yFract="0.14211388"
                           z3="6.29655"
                           zFract="0.37391388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36049"
                           xFract="0.88057256"
                           y3="1.97042"
                           yFract="0.44541387"
                           z3="16.67346"
                           zFract="0.99013556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37648"
                           xFract="0.61659321"
                           y3="1.33919"
                           yFract="0.30272421"
                           z3="2.04229"
                           zFract="0.1212792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71953"
                           xFract="0.25114747"
                           y3="3.46831"
                           yFract="0.78401077"
                           z3="12.78473"
                           zFract="0.7592075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.6016"
                           xFract="0.03965492"
                           y3="1.39285"
                           yFract="0.31485339"
                           z3="14.65464"
                           zFract="0.8702501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00744"
                           xFract="0.47089917"
                           y3="4.17921"
                           yFract="0.94470975"
                           z3="8.43114"
                           zFract="0.50067422"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94259"
                           xFract="0.45690706"
                           y3="0.67787"
                           yFract="0.15323283"
                           z3="10.44934"
                           zFract="0.62052286"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11815"
                           xFract="0.44796917"
                           y3="2.02676"
                           yFract="0.45814902"
                           z3="4.22594"
                           zFract="0.25095292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65612"
                           xFract="0.82719172"
                           y3="2.71813"
                           yFract="0.61443344"
                           z3="6.2524"
                           zFract="0.37129208"/>
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                           id="a27"
                           x3="2.09327"
                           xFract="0.87171879"
                           y3="4.08697"
                           yFract="0.92385938"
                           z3="0.0365"
                           zFract="0.00216751"/>
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                           id="a28"
                           x3="1.07048"
                           xFract="0.60654377"
                           y3="3.51233"
                           yFract="0.79396187"
                           z3="2.18149"
                           zFract="0.12954545"/>
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                           id="a29"
                           x3="0.69962"
                           xFract="0.2946502"
                           y3="1.39517"
                           yFract="0.31537811"
                           z3="12.57097"
                           zFract="0.74651359"/>
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                           id="a30"
                           x3="-1.91756"
                           xFract="0.02202249"
                           y3="3.51615"
                           yFract="0.79482473"
                           z3="14.75586"
                           zFract="0.87626094"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35241"
                           xFract="0.48885819"
                           y3="1.98278"
                           yFract="0.4482074"
                           z3="8.2834"
                           zFract="0.49190084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61786"
                           xFract="0.45534341"
                           y3="2.95853"
                           yFract="0.66877537"
                           z3="10.45917"
                           zFract="0.62110661"/>
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                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13s15;s1s12;s2s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s9s10s15s18s25;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.756">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.53293"
                           xFract="0.9779219"
                           y3="4.2651"
                           yFract="0.96412574"
                           z3="4.14799"
                           zFract="0.24632394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29688"
                           xFract="0.29601582"
                           y3="0.37277"
                           yFract="0.08426489"
                           z3="6.30955"
                           zFract="0.37468587"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75549"
                           xFract="0.37388753"
                           y3="1.99946"
                           yFract="0.45197778"
                           z3="16.80776"
                           zFract="0.99811082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29432"
                           xFract="0.09035837"
                           y3="1.30923"
                           yFract="0.29595117"
                           z3="2.06051"
                           zFract="0.12236118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85013"
                           xFract="0.76425792"
                           y3="3.55733"
                           yFract="0.80413429"
                           z3="12.61128"
                           zFract="0.74890735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99937"
                           xFract="0.53994159"
                           y3="1.31418"
                           yFract="0.29707062"
                           z3="14.80007"
                           zFract="0.8788863"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55121"
                           xFract="0.94984667"
                           y3="3.98504"
                           yFract="0.90081822"
                           z3="8.67706"
                           zFract="0.51527791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52455"
                           xFract="0.97467575"
                           y3="0.7868"
                           yFract="0.17785701"
                           z3="10.72809"
                           zFract="0.63707613"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76501"
                           xFract="0.96740836"
                           y3="2.03806"
                           yFract="0.46070397"
                           z3="4.00872"
                           zFract="0.23805354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04835"
                           xFract="0.30594365"
                           y3="2.62312"
                           yFract="0.59295587"
                           z3="6.32105"
                           zFract="0.37536878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40039"
                           xFract="0.39053517"
                           y3="4.14879"
                           yFract="0.93783323"
                           z3="0.0737"
                           zFract="0.0043766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46223"
                           xFract="0.10405193"
                           y3="3.45326"
                           yFract="0.78060855"
                           z3="2.19137"
                           zFract="0.13013216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1438"
                           xFract="0.75576716"
                           y3="1.24151"
                           yFract="0.28064383"
                           z3="12.54256"
                           zFract="0.74482649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78094"
                           xFract="0.55468255"
                           y3="3.55498"
                           yFract="0.80360284"
                           z3="14.74515"
                           zFract="0.87562494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.89708"
                           xFract="0.97524116"
                           y3="1.87861"
                           yFract="0.42466035"
                           z3="8.40071"
                           zFract="0.49886717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1098"
                           xFract="0.9443869"
                           y3="2.96923"
                           yFract="0.67119466"
                           z3="10.7333"
                           zFract="0.63738552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06646"
                           xFract="0.47222886"
                           y3="4.2932"
                           yFract="0.97047716"
                           z3="4.18693"
                           zFract="0.24863635"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94019"
                           xFract="0.84241954"
                           y3="0.62879"
                           yFract="0.14213875"
                           z3="6.29048"
                           zFract="0.37355342"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34819"
                           xFract="0.8775125"
                           y3="1.96465"
                           yFract="0.44410956"
                           z3="16.66771"
                           zFract="0.98979411"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.37341"
                           xFract="0.61678113"
                           y3="1.34617"
                           yFract="0.30430204"
                           z3="2.03658"
                           zFract="0.12094012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71852"
                           xFract="0.25064669"
                           y3="3.46213"
                           yFract="0.78261378"
                           z3="12.78813"
                           zFract="0.7594094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60762"
                           xFract="0.03888444"
                           y3="1.39646"
                           yFract="0.31566943"
                           z3="14.65507"
                           zFract="0.87027563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01099"
                           xFract="0.4708541"
                           y3="4.18496"
                           yFract="0.94600954"
                           z3="8.42851"
                           zFract="0.50051804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93503"
                           xFract="0.45544742"
                           y3="0.67805"
                           yFract="0.15327352"
                           z3="10.45087"
                           zFract="0.62061372"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09918"
                           xFract="0.44454825"
                           y3="2.02935"
                           yFract="0.45873449"
                           z3="4.21613"
                           zFract="0.25037036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65776"
                           xFract="0.82810729"
                           y3="2.72339"
                           yFract="0.61562246"
                           z3="6.26278"
                           zFract="0.37190848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08991"
                           xFract="0.87096269"
                           y3="4.0861"
                           yFract="0.92366272"
                           z3="0.03724"
                           zFract="0.00221146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06872"
                           xFract="0.60411956"
                           y3="3.49393"
                           yFract="0.78980256"
                           z3="2.17653"
                           zFract="0.1292509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71141"
                           xFract="0.29694697"
                           y3="1.39507"
                           yFract="0.31535551"
                           z3="12.57913"
                           zFract="0.74699816"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.90878"
                           xFract="0.02283033"
                           y3="3.50809"
                           yFract="0.79300277"
                           z3="14.75283"
                           zFract="0.87608101"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.3515"
                           xFract="0.48876142"
                           y3="1.9835"
                           yFract="0.44837016"
                           z3="8.28616"
                           zFract="0.49206474"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61195"
                           xFract="0.45402368"
                           y3="2.95709"
                           yFract="0.66844986"
                           z3="10.45924"
                           zFract="0.62111076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s9s10s15s18s25;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.757">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.51747"
                           xFract="0.9746083"
                           y3="4.26256"
                           yFract="0.96355157"
                           z3="4.1420"
                           zFract="0.24596823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3034"
                           xFract="0.29635748"
                           y3="0.3645"
                           yFract="0.08239545"
                           z3="6.2958"
                           zFract="0.37386934"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75406"
                           xFract="0.37302437"
                           y3="1.9943"
                           yFract="0.45081136"
                           z3="16.7969"
                           zFract="0.99746592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29518"
                           xFract="0.09001256"
                           y3="1.30766"
                           yFract="0.29559627"
                           z3="2.06884"
                           zFract="0.12285585"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86158"
                           xFract="0.76639545"
                           y3="3.55641"
                           yFract="0.80392633"
                           z3="12.62713"
                           zFract="0.74984859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01221"
                           xFract="0.54287906"
                           y3="1.31793"
                           yFract="0.29791831"
                           z3="14.80648"
                           zFract="0.87926696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.55852"
                           xFract="0.95181684"
                           y3="3.98981"
                           yFract="0.90189648"
                           z3="8.67539"
                           zFract="0.51517874"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.53415"
                           xFract="0.97741522"
                           y3="0.79441"
                           yFract="0.17957725"
                           z3="10.72484"
                           zFract="0.63688314"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76353"
                           xFract="0.96533057"
                           y3="2.02224"
                           yFract="0.45712786"
                           z3="4.0135"
                           zFract="0.2383374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05023"
                           xFract="0.30816643"
                           y3="2.63953"
                           yFract="0.59666535"
                           z3="6.32906"
                           zFract="0.37584445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40243"
                           xFract="0.39073936"
                           y3="4.15413"
                           yFract="0.93904034"
                           z3="0.0693"
                           zFract="0.00411531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45873"
                           xFract="0.10507392"
                           y3="3.45624"
                           yFract="0.78128218"
                           z3="2.18429"
                           zFract="0.12971172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13558"
                           xFract="0.75339505"
                           y3="1.23476"
                           yFract="0.27911799"
                           z3="12.56161"
                           zFract="0.74595775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78971"
                           xFract="0.55595635"
                           y3="3.55106"
                           yFract="0.80271672"
                           z3="14.74279"
                           zFract="0.87548479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.91261"
                           xFract="0.97945346"
                           y3="1.88898"
                           yFract="0.42700449"
                           z3="8.38755"
                           zFract="0.49808567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09903"
                           xFract="0.94272383"
                           y3="2.97317"
                           yFract="0.67208529"
                           z3="10.73233"
                           zFract="0.63732792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.06259"
                           xFract="0.47387598"
                           y3="4.30107"
                           yFract="0.97225618"
                           z3="4.19775"
                           zFract="0.24927889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93842"
                           xFract="0.84188768"
                           y3="0.62715"
                           yFract="0.14176803"
                           z3="6.28423"
                           zFract="0.37318227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3362"
                           xFract="0.87450409"
                           y3="1.9588"
                           yFract="0.44278716"
                           z3="16.66344"
                           zFract="0.98954054"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3693"
                           xFract="0.61670329"
                           y3="1.3526"
                           yFract="0.30575554"
                           z3="2.0309"
                           zFract="0.12060282"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71677"
                           xFract="0.2503213"
                           y3="3.45622"
                           yFract="0.78127782"
                           z3="12.79028"
                           zFract="0.75953708"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.61292"
                           xFract="0.03819613"
                           y3="1.39955"
                           yFract="0.31636792"
                           z3="14.65537"
                           zFract="0.87029345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01416"
                           xFract="0.47081108"
                           y3="4.19007"
                           yFract="0.94716465"
                           z3="8.42449"
                           zFract="0.50027932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92697"
                           xFract="0.45396902"
                           y3="0.67893"
                           yFract="0.15347244"
                           z3="10.45311"
                           zFract="0.62074674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08123"
                           xFract="0.44133153"
                           y3="2.03198"
                           yFract="0.45932899"
                           z3="4.20615"
                           zFract="0.24977771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65852"
                           xFract="0.82883136"
                           y3="2.72848"
                           yFract="0.61677306"
                           z3="6.27301"
                           zFract="0.37251598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0870"
                           xFract="0.87040432"
                           y3="4.0862"
                           yFract="0.92368532"
                           z3="0.03802"
                           zFract="0.00225778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06687"
                           xFract="0.60166417"
                           y3="3.47541"
                           yFract="0.78561611"
                           z3="2.17128"
                           zFract="0.12893914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72322"
                           xFract="0.29920809"
                           y3="1.39462"
                           yFract="0.31525379"
                           z3="12.58793"
                           zFract="0.74752074"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89974"
                           xFract="0.02378513"
                           y3="3.50088"
                           yFract="0.79137295"
                           z3="14.75043"
                           zFract="0.87593849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35016"
                           xFract="0.48847197"
                           y3="1.98326"
                           yFract="0.44831591"
                           z3="8.28925"
                           zFract="0.49224823"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60601"
                           xFract="0.45268113"
                           y3="2.9555"
                           yFract="0.66809044"
                           z3="10.45971"
                           zFract="0.62113867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s9s10s15s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.758">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.50144"
                           xFract="0.97114354"
                           y3="4.25967"
                           yFract="0.96289828"
                           z3="4.13664"
                           zFract="0.24564994"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31029"
                           xFract="0.29688461"
                           y3="0.35723"
                           yFract="0.08075207"
                           z3="6.2823"
                           zFract="0.37306766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7528"
                           xFract="0.37212668"
                           y3="1.98854"
                           yFract="0.44950932"
                           z3="16.78625"
                           zFract="0.99683348"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29489"
                           xFract="0.08979242"
                           y3="1.30521"
                           yFract="0.29504245"
                           z3="2.0763"
                           zFract="0.12329885"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87316"
                           xFract="0.76858668"
                           y3="3.55574"
                           yFract="0.80377488"
                           z3="12.64332"
                           zFract="0.75081002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02423"
                           xFract="0.54557461"
                           y3="1.32096"
                           yFract="0.29860324"
                           z3="14.81201"
                           zFract="0.87959535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.56604"
                           xFract="0.95397958"
                           y3="3.99592"
                           yFract="0.90327765"
                           z3="8.67242"
                           zFract="0.51500237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54313"
                           xFract="0.98001409"
                           y3="0.80185"
                           yFract="0.18125907"
                           z3="10.72001"
                           zFract="0.63659631"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.76125"
                           xFract="0.9630973"
                           y3="2.00643"
                           yFract="0.45355401"
                           z3="4.02057"
                           zFract="0.23875724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05263"
                           xFract="0.31061985"
                           y3="2.65708"
                           yFract="0.60063252"
                           z3="6.33672"
                           zFract="0.37629933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40509"
                           xFract="0.39086739"
                           y3="4.15987"
                           yFract="0.94033786"
                           z3="0.06457"
                           zFract="0.00383442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.4554"
                           xFract="0.10619713"
                           y3="3.46041"
                           yFract="0.78222481"
                           z3="2.17582"
                           zFract="0.12920874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12735"
                           xFract="0.75105942"
                           y3="1.22835"
                           yFract="0.27766901"
                           z3="12.58155"
                           zFract="0.74714187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79759"
                           xFract="0.5570627"
                           y3="3.5472"
                           yFract="0.80184417"
                           z3="14.74107"
                           zFract="0.87538265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.92821"
                           xFract="0.98369076"
                           y3="1.89945"
                           yFract="0.42937124"
                           z3="8.37527"
                           zFract="0.49735644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08921"
                           xFract="0.94114162"
                           y3="2.97618"
                           yFract="0.6727657"
                           z3="10.73065"
                           zFract="0.63722816"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05869"
                           xFract="0.47551541"
                           y3="4.30882"
                           yFract="0.97400806"
                           z3="4.20881"
                           zFract="0.24993567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93593"
                           xFract="0.84103176"
                           y3="0.62389"
                           yFract="0.1410311"
                           z3="6.27784"
                           zFract="0.3728028"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3247"
                           xFract="0.87159046"
                           y3="1.95294"
                           yFract="0.44146251"
                           z3="16.66079"
                           zFract="0.98938317"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.36421"
                           xFract="0.61635787"
                           y3="1.35836"
                           yFract="0.30705758"
                           z3="2.02532"
                           zFract="0.12027146"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71423"
                           xFract="0.25017996"
                           y3="3.45057"
                           yFract="0.78000064"
                           z3="12.79108"
                           zFract="0.75958459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.61732"
                           xFract="0.03761959"
                           y3="1.40207"
                           yFract="0.31693756"
                           z3="14.65552"
                           zFract="0.87030236"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01684"
                           xFract="0.47079844"
                           y3="4.1946"
                           yFract="0.94818866"
                           z3="8.41916"
                           zFract="0.4999628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91855"
                           xFract="0.45249813"
                           y3="0.6805"
                           yFract="0.15382734"
                           z3="10.45607"
                           zFract="0.62092252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.06443"
                           xFract="0.4383388"
                           y3="2.0346"
                           yFract="0.45992124"
                           z3="4.19616"
                           zFract="0.24918447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65838"
                           xFract="0.829351"
                           y3="2.73332"
                           yFract="0.61786714"
                           z3="6.28302"
                           zFract="0.37311041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08457"
                           xFract="0.87004842"
                           y3="4.08726"
                           yFract="0.92392493"
                           z3="0.03881"
                           zFract="0.00230469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06489"
                           xFract="0.59919351"
                           y3="3.45698"
                           yFract="0.78145001"
                           z3="2.16575"
                           zFract="0.12861074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7349"
                           xFract="0.30140307"
                           y3="1.39381"
                           yFract="0.31507069"
                           z3="12.59732"
                           zFract="0.74807835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.89049"
                           xFract="0.02489294"
                           y3="3.49466"
                           yFract="0.78996692"
                           z3="14.74879"
                           zFract="0.8758411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34849"
                           xFract="0.48801054"
                           y3="1.98207"
                           yFract="0.44804691"
                           z3="8.29266"
                           zFract="0.49245073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60007"
                           xFract="0.45133405"
                           y3="2.95387"
                           yFract="0.66772198"
                           z3="10.4606"
                           zFract="0.62119153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s2s4s10s17s20;s1s9s10s15s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.759">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.48506"
                           xFract="0.96755828"
                           y3="4.25632"
                           yFract="0.96214101"
                           z3="4.13189"
                           zFract="0.24536786"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31741"
                           xFract="0.29759013"
                           y3="0.35114"
                           yFract="0.07937543"
                           z3="6.26913"
                           zFract="0.37228557"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75161"
                           xFract="0.37118167"
                           y3="1.98224"
                           yFract="0.4480852"
                           z3="16.7759"
                           zFract="0.99621885"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29352"
                           xFract="0.08968198"
                           y3="1.30186"
                           yFract="0.29428518"
                           z3="2.08277"
                           zFract="0.12368307"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88483"
                           xFract="0.7708283"
                           y3="3.55536"
                           yFract="0.80368898"
                           z3="12.65962"
                           zFract="0.75177797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03525"
                           xFract="0.54798512"
                           y3="1.3232"
                           yFract="0.2991096"
                           z3="14.81658"
                           zFract="0.87986673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.57368"
                           xFract="0.95631274"
                           y3="4.00333"
                           yFract="0.90495268"
                           z3="8.66814"
                           zFract="0.51474821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55127"
                           xFract="0.98242818"
                           y3="0.80911"
                           yFract="0.18290019"
                           z3="10.71385"
                           zFract="0.63623051"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.75803"
                           xFract="0.96071278"
                           y3="1.99091"
                           yFract="0.45004572"
                           z3="4.02978"
                           zFract="0.23930417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05558"
                           xFract="0.3132838"
                           y3="2.67554"
                           yFract="0.6048054"
                           z3="6.34391"
                           zFract="0.3767263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40837"
                           xFract="0.39090343"
                           y3="4.16587"
                           yFract="0.94169416"
                           z3="0.05951"
                           zFract="0.00353394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45225"
                           xFract="0.10740604"
                           y3="3.46565"
                           yFract="0.78340931"
                           z3="2.16618"
                           zFract="0.12863628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11935"
                           xFract="0.74880611"
                           y3="1.22227"
                           yFract="0.27629463"
                           z3="12.60204"
                           zFract="0.74835865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80451"
                           xFract="0.55799129"
                           y3="3.54343"
                           yFract="0.80099197"
                           z3="14.74006"
                           zFract="0.87532267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.94375"
                           xFract="0.98791632"
                           y3="1.90992"
                           yFract="0.43173798"
                           z3="8.36395"
                           zFract="0.49668421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08036"
                           xFract="0.93963628"
                           y3="2.97819"
                           yFract="0.67322006"
                           z3="10.72833"
                           zFract="0.63709039"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05487"
                           xFract="0.47711431"
                           y3="4.31635"
                           yFract="0.97571022"
                           z3="4.21989"
                           zFract="0.25059365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93282"
                           xFract="0.83988945"
                           y3="0.61917"
                           yFract="0.13996415"
                           z3="6.27138"
                           zFract="0.37241918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31385"
                           xFract="0.86881539"
                           y3="1.94718"
                           yFract="0.44016046"
                           z3="16.65988"
                           zFract="0.98932913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.35823"
                           xFract="0.61575345"
                           y3="1.36337"
                           yFract="0.30819009"
                           z3="2.01988"
                           zFract="0.11994841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71085"
                           xFract="0.25022678"
                           y3="3.44513"
                           yFract="0.77877093"
                           z3="12.79047"
                           zFract="0.75954836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.62067"
                           xFract="0.03717513"
                           y3="1.40394"
                           yFract="0.31736028"
                           z3="14.65555"
                           zFract="0.87030414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01895"
                           xFract="0.47084086"
                           y3="4.19863"
                           yFract="0.94909964"
                           z3="8.41263"
                           zFract="0.49957502"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9099"
                           xFract="0.45105342"
                           y3="0.6827"
                           yFract="0.15432465"
                           z3="10.45972"
                           zFract="0.62113927"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.04888"
                           xFract="0.435584"
                           y3="2.03716"
                           yFract="0.46049993"
                           z3="4.18629"
                           zFract="0.24859835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65731"
                           xFract="0.82965353"
                           y3="2.73785"
                           yFract="0.61889114"
                           z3="6.29274"
                           zFract="0.37368762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08261"
                           xFract="0.8698919"
                           y3="4.08927"
                           yFract="0.92437929"
                           z3="0.0396"
                           zFract="0.0023516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.06275"
                           xFract="0.59672429"
                           y3="3.43884"
                           yFract="0.77734947"
                           z3="2.15994"
                           zFract="0.12826572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74626"
                           xFract="0.30349472"
                           y3="1.39264"
                           yFract="0.31480622"
                           z3="12.60724"
                           zFract="0.74866744"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.88106"
                           xFract="0.02616031"
                           y3="3.48954"
                           yFract="0.78880955"
                           z3="14.74801"
                           zFract="0.87579478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34657"
                           xFract="0.48739958"
                           y3="1.97999"
                           yFract="0.44757672"
                           z3="8.29637"
                           zFract="0.49267105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59416"
                           xFract="0.45000189"
                           y3="2.95232"
                           yFract="0.6673716"
                           z3="10.46192"
                           zFract="0.62126991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s4s10s17s20;s1s9s10s15s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.760">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.46852"
                           xFract="0.96387841"
                           y3="4.25241"
                           yFract="0.96125715"
                           z3="4.12776"
                           zFract="0.24512261"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32461"
                           xFract="0.29846616"
                           y3="0.34642"
                           yFract="0.07830848"
                           z3="6.25639"
                           zFract="0.37152902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75038"
                           xFract="0.37017796"
                           y3="1.97549"
                           yFract="0.44655937"
                           z3="16.76596"
                           zFract="0.99562858"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29116"
                           xFract="0.08966476"
                           y3="1.29762"
                           yFract="0.29332673"
                           z3="2.08818"
                           zFract="0.12400433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89655"
                           xFract="0.77311814"
                           y3="3.55532"
                           yFract="0.80367994"
                           z3="12.6758"
                           zFract="0.75273881"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04509"
                           xFract="0.55006516"
                           y3="1.32456"
                           yFract="0.29941703"
                           z3="14.82011"
                           zFract="0.88007636"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58137"
                           xFract="0.95879358"
                           y3="4.01196"
                           yFract="0.90690349"
                           z3="8.66255"
                           zFract="0.51441625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55841"
                           xFract="0.98462164"
                           y3="0.81615"
                           yFract="0.18449158"
                           z3="10.70659"
                           zFract="0.63579938"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7538"
                           xFract="0.9581961"
                           y3="1.97597"
                           yFract="0.44666853"
                           z3="4.04095"
                           zFract="0.23996749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05908"
                           xFract="0.31612776"
                           y3="2.69464"
                           yFract="0.60912296"
                           z3="6.35051"
                           zFract="0.37711823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41221"
                           xFract="0.39084793"
                           y3="4.17203"
                           yFract="0.94308663"
                           z3="0.05412"
                           zFract="0.00321386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44931"
                           xFract="0.10867895"
                           y3="3.47182"
                           yFract="0.78480404"
                           z3="2.1556"
                           zFract="0.128008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11181"
                           xFract="0.74667676"
                           y3="1.21649"
                           yFract="0.27498806"
                           z3="12.62277"
                           zFract="0.74958968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81043"
                           xFract="0.55873655"
                           y3="3.53977"
                           yFract="0.80016463"
                           z3="14.73981"
                           zFract="0.87530783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.95907"
                           xFract="0.99208864"
                           y3="1.9203"
                           yFract="0.43408438"
                           z3="8.35369"
                           zFract="0.49607493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07249"
                           xFract="0.93820299"
                           y3="2.97914"
                           yFract="0.6734348"
                           z3="10.72543"
                           zFract="0.63691817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05125"
                           xFract="0.4786345"
                           y3="4.32353"
                           yFract="0.97733326"
                           z3="4.23076"
                           zFract="0.25123915"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92922"
                           xFract="0.83850542"
                           y3="0.61316"
                           yFract="0.13860559"
                           z3="6.26491"
                           zFract="0.37203497"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30379"
                           xFract="0.86621871"
                           y3="1.94163"
                           yFract="0.43890588"
                           z3="16.6608"
                           zFract="0.98938376"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.3515"
                           xFract="0.61490727"
                           y3="1.36754"
                           yFract="0.30913272"
                           z3="2.01465"
                           zFract="0.11963783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70661"
                           xFract="0.25046118"
                           y3="3.43986"
                           yFract="0.77757965"
                           z3="12.78837"
                           zFract="0.75942365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.62284"
                           xFract="0.03688143"
                           y3="1.4051"
                           yFract="0.31762249"
                           z3="14.65548"
                           zFract="0.87029998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02042"
                           xFract="0.47096111"
                           y3="4.20224"
                           yFract="0.94991568"
                           z3="8.40504"
                           zFract="0.4991243"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90117"
                           xFract="0.44965973"
                           y3="0.68549"
                           yFract="0.15495533"
                           z3="10.46403"
                           zFract="0.62139521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.03466"
                           xFract="0.43307488"
                           y3="2.03959"
                           yFract="0.46104922"
                           z3="4.17668"
                           zFract="0.24802767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65533"
                           xFract="0.8297361"
                           y3="2.74201"
                           yFract="0.61983151"
                           z3="6.30213"
                           zFract="0.37424524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08112"
                           xFract="0.86993137"
                           y3="4.0922"
                           yFract="0.92504162"
                           z3="0.04037"
                           zFract="0.00239733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0604"
                           xFract="0.59427161"
                           y3="3.42121"
                           yFract="0.77336421"
                           z3="2.15388"
                           zFract="0.12790586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75713"
                           xFract="0.30544863"
                           y3="1.3911"
                           yFract="0.3144581"
                           z3="12.61759"
                           zFract="0.74928207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.87147"
                           xFract="0.02759803"
                           y3="3.48565"
                           yFract="0.78793022"
                           z3="14.74817"
                           zFract="0.87580428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34451"
                           xFract="0.4866674"
                           y3="1.97708"
                           yFract="0.44691892"
                           z3="8.30038"
                           zFract="0.49290918"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5883"
                           xFract="0.44869987"
                           y3="2.95095"
                           yFract="0.66706191"
                           z3="10.46368"
                           zFract="0.62137443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s4s10s17s20;s1s7s9s10s15s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.761">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.45202"
                           xFract="0.96013289"
                           y3="4.24785"
                           yFract="0.96022636"
                           z3="4.12422"
                           zFract="0.24491239"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33171"
                           xFract="0.29949441"
                           y3="0.34322"
                           yFract="0.07758512"
                           z3="6.24419"
                           zFract="0.37080453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74903"
                           xFract="0.36910667"
                           y3="1.96835"
                           yFract="0.44494537"
                           z3="16.75651"
                           zFract="0.9950674"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28793"
                           xFract="0.08972065"
                           y3="1.29252"
                           yFract="0.29217388"
                           z3="2.09245"
                           zFract="0.1242579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90831"
                           xFract="0.77545764"
                           y3="3.55565"
                           yFract="0.80375454"
                           z3="12.69163"
                           zFract="0.75367885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05363"
                           xFract="0.55178559"
                           y3="1.32499"
                           yFract="0.29951423"
                           z3="14.82259"
                           zFract="0.88022363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.58905"
                           xFract="0.96140243"
                           y3="4.02174"
                           yFract="0.90911426"
                           z3="8.65568"
                           zFract="0.51400829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56436"
                           xFract="0.98655614"
                           y3="0.82296"
                           yFract="0.18603098"
                           z3="10.69846"
                           zFract="0.63531659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74851"
                           xFract="0.95557025"
                           y3="1.9619"
                           yFract="0.44348801"
                           z3="4.05389"
                           zFract="0.24073592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06316"
                           xFract="0.31913047"
                           y3="2.71414"
                           yFract="0.61353093"
                           z3="6.3564"
                           zFract="0.37746801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41659"
                           xFract="0.39068898"
                           y3="4.17821"
                           yFract="0.94448361"
                           z3="0.0484"
                           zFract="0.00287418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44661"
                           xFract="0.10999417"
                           y3="3.47878"
                           yFract="0.78637735"
                           z3="2.14429"
                           zFract="0.12733636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10496"
                           xFract="0.74471187"
                           y3="1.21097"
                           yFract="0.27374026"
                           z3="12.64343"
                           zFract="0.75081655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8153"
                           xFract="0.55929094"
                           y3="3.53624"
                           yFract="0.79936667"
                           z3="14.7404"
                           zFract="0.87534287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.97404"
                           xFract="0.99617209"
                           y3="1.9305"
                           yFract="0.4363901"
                           z3="8.34454"
                           zFract="0.49553157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06559"
                           xFract="0.93683752"
                           y3="2.97901"
                           yFract="0.67340541"
                           z3="10.72201"
                           zFract="0.63671508"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04795"
                           xFract="0.48003553"
                           y3="4.33021"
                           yFract="0.97884327"
                           z3="4.2412"
                           zFract="0.25185912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92524"
                           xFract="0.83692041"
                           y3="0.60603"
                           yFract="0.13699385"
                           z3="6.25854"
                           zFract="0.37165669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29468"
                           xFract="0.86384417"
                           y3="1.9364"
                           yFract="0.43772364"
                           z3="16.6636"
                           zFract="0.98955004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.34414"
                           xFract="0.61383377"
                           y3="1.37079"
                           yFract="0.30986738"
                           z3="2.0097"
                           zFract="0.11934388"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70149"
                           xFract="0.25088481"
                           y3="3.43474"
                           yFract="0.77642228"
                           z3="12.78478"
                           zFract="0.75921047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.62372"
                           xFract="0.03675663"
                           y3="1.40552"
                           yFract="0.31771744"
                           z3="14.65535"
                           zFract="0.87029226"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02115"
                           xFract="0.47118779"
                           y3="4.20551"
                           yFract="0.95065486"
                           z3="8.39656"
                           zFract="0.49862072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8925"
                           xFract="0.44833544"
                           y3="0.68879"
                           yFract="0.15570129"
                           z3="10.46894"
                           zFract="0.62168679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.02185"
                           xFract="0.43082144"
                           y3="2.04184"
                           yFract="0.46155783"
                           z3="4.16744"
                           zFract="0.24747896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65245"
                           xFract="0.82959389"
                           y3="2.74574"
                           yFract="0.62067468"
                           z3="6.31112"
                           zFract="0.3747791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08007"
                           xFract="0.87015418"
                           y3="4.09599"
                           yFract="0.92589835"
                           z3="0.0411"
                           zFract="0.00244068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.05783"
                           xFract="0.59185498"
                           y3="3.40428"
                           yFract="0.76953719"
                           z3="2.14753"
                           zFract="0.12752877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76732"
                           xFract="0.30722985"
                           y3="1.38921"
                           yFract="0.31403087"
                           z3="12.6283"
                           zFract="0.74991807"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.86175"
                           xFract="0.02920699"
                           y3="3.48305"
                           yFract="0.78734249"
                           z3="14.74936"
                           zFract="0.87587495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34243"
                           xFract="0.48584428"
                           y3="1.9734"
                           yFract="0.44608705"
                           z3="8.30467"
                           zFract="0.49316393"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58251"
                           xFract="0.44744432"
                           y3="2.94987"
                           yFract="0.66681777"
                           z3="10.46589"
                           zFract="0.62150567"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
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                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a14 a22" order="S"/>
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                     <bond atomRefs2="a15 a18" order="S"/>
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                     <bond atomRefs2="a16 a32" order="S"/>
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                     <bond atomRefs2="a17 a25" order="S"/>
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                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s7s8;s5s7s8s13;s1s10s12;s2s9s15;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13s16;s1s4s10s17s20;s1s7s9s10s15s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.762">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.43573"
                           xFract="0.95634711"
                           y3="4.24257"
                           yFract="0.95903281"
                           z3="4.12123"
                           zFract="0.24473483"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33853"
                           xFract="0.30065547"
                           y3="0.34168"
                           yFract="0.07723701"
                           z3="6.23261"
                           zFract="0.37011687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74749"
                           xFract="0.36796655"
                           y3="1.96093"
                           yFract="0.44326808"
                           z3="16.74763"
                           zFract="0.99454007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28399"
                           xFract="0.08981947"
                           y3="1.28657"
                           yFract="0.29082888"
                           z3="2.0956"
                           zFract="0.12444496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92007"
                           xFract="0.77784347"
                           y3="3.55639"
                           yFract="0.80392182"
                           z3="12.70692"
                           zFract="0.75458683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06074"
                           xFract="0.55311871"
                           y3="1.32447"
                           yFract="0.29939669"
                           z3="14.82399"
                           zFract="0.88030677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.59664"
                           xFract="0.96411122"
                           y3="4.03256"
                           yFract="0.91156012"
                           z3="8.64753"
                           zFract="0.51352431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56899"
                           xFract="0.98820171"
                           y3="0.8295"
                           yFract="0.18750935"
                           z3="10.68966"
                           zFract="0.63479401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.74212"
                           xFract="0.95285337"
                           y3="1.94893"
                           yFract="0.44055614"
                           z3="4.06834"
                           zFract="0.24159401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06781"
                           xFract="0.32226172"
                           y3="2.73379"
                           yFract="0.61797281"
                           z3="6.36147"
                           zFract="0.37776908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42146"
                           xFract="0.39042506"
                           y3="4.18431"
                           yFract="0.94586252"
                           z3="0.04236"
                           zFract="0.0025155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44416"
                           xFract="0.11133053"
                           y3="3.48636"
                           yFract="0.78809081"
                           z3="2.13249"
                           zFract="0.12663563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09902"
                           xFract="0.74295451"
                           y3="1.20571"
                           yFract="0.27255124"
                           z3="12.66371"
                           zFract="0.75202085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8191"
                           xFract="0.55965056"
                           y3="3.53284"
                           yFract="0.7985981"
                           z3="14.74186"
                           zFract="0.87542957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11968"
                           xFract="0.00012564"
                           y3="1.94045"
                           yFract="0.43863817"
                           z3="8.33654"
                           zFract="0.4950565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05962"
                           xFract="0.93553317"
                           y3="2.97781"
                           yFract="0.67313415"
                           z3="10.71812"
                           zFract="0.63648408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0451"
                           xFract="0.48127726"
                           y3="4.33626"
                           yFract="0.98021087"
                           z3="4.25096"
                           zFract="0.25243871"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92103"
                           xFract="0.83518525"
                           y3="0.59797"
                           yFract="0.13517189"
                           z3="6.25236"
                           zFract="0.3712897"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28665"
                           xFract="0.8617274"
                           y3="1.93158"
                           yFract="0.43663408"
                           z3="16.6683"
                           zFract="0.98982914"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.33631"
                           xFract="0.6125575"
                           y3="1.37306"
                           yFract="0.31038051"
                           z3="2.0051"
                           zFract="0.11907072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6955"
                           xFract="0.25149232"
                           y3="3.42974"
                           yFract="0.77529203"
                           z3="12.77969"
                           zFract="0.7589082"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.62325"
                           xFract="0.03680682"
                           y3="1.40515"
                           yFract="0.3176338"
                           z3="14.65522"
                           zFract="0.87028454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0211"
                           xFract="0.47153892"
                           y3="4.20853"
                           yFract="0.95133753"
                           z3="8.38736"
                           zFract="0.49807439"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88403"
                           xFract="0.44710115"
                           y3="0.69254"
                           yFract="0.15654897"
                           z3="10.4744"
                           zFract="0.62201102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.01047"
                           xFract="0.42882195"
                           y3="2.04386"
                           yFract="0.46201445"
                           z3="4.15871"
                           zFract="0.24696054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64872"
                           xFract="0.82923327"
                           y3="2.74901"
                           yFract="0.62141386"
                           z3="6.31968"
                           zFract="0.37528743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07945"
                           xFract="0.87055499"
                           y3="4.10061"
                           yFract="0.9269427"
                           z3="0.04177"
                           zFract="0.00248047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0550"
                           xFract="0.58949031"
                           y3="3.38826"
                           yFract="0.76591587"
                           z3="2.1409"
                           zFract="0.12713505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77666"
                           xFract="0.30880286"
                           y3="1.38695"
                           yFract="0.31352"
                           z3="12.63927"
                           zFract="0.75056951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.85191"
                           xFract="0.03099204"
                           y3="3.4818"
                           yFract="0.78705993"
                           z3="14.75162"
                           zFract="0.87600915"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34043"
                           xFract="0.48495883"
                           y3="1.96903"
                           yFract="0.44509921"
                           z3="8.30924"
                           zFract="0.49343532"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57685"
                           xFract="0.44626057"
                           y3="2.9492"
                           yFract="0.66666632"
                           z3="10.46853"
                           zFract="0.62166244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8s13;s1s10s12;s2s9;s3s6;s4s9;s5s14;s3s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.763">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.41984"
                           xFract="0.95255035"
                           y3="4.2365"
                           yFract="0.95766069"
                           z3="4.11875"
                           zFract="0.24458756"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34486"
                           xFract="0.30192292"
                           y3="0.34193"
                           yFract="0.07729352"
                           z3="6.22175"
                           zFract="0.36947196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74568"
                           xFract="0.36675096"
                           y3="1.95331"
                           yFract="0.44154558"
                           z3="16.73938"
                           zFract="0.99405015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27952"
                           xFract="0.08993275"
                           y3="1.27983"
                           yFract="0.28930531"
                           z3="2.09762"
                           zFract="0.12456492"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93184"
                           xFract="0.7802776"
                           y3="3.55754"
                           yFract="0.80418178"
                           z3="12.72146"
                           zFract="0.75545028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06636"
                           xFract="0.55405276"
                           y3="1.3230"
                           yFract="0.2990644"
                           z3="14.82438"
                           zFract="0.88032993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.60409"
                           xFract="0.96689997"
                           y3="4.04433"
                           yFract="0.91422073"
                           z3="8.63815"
                           zFract="0.51296729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.57217"
                           xFract="0.98952613"
                           y3="0.83571"
                           yFract="0.18891312"
                           z3="10.68036"
                           zFract="0.63424174"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.73465"
                           xFract="0.95007766"
                           y3="1.93731"
                           yFract="0.43792944"
                           z3="4.08408"
                           zFract="0.24252872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07304"
                           xFract="0.32549295"
                           y3="2.75332"
                           yFract="0.62238756"
                           z3="6.36564"
                           zFract="0.37801671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42676"
                           xFract="0.39005548"
                           y3="4.19022"
                           yFract="0.94719847"
                           z3="0.03601"
                           zFract="0.00213842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44201"
                           xFract="0.11265901"
                           y3="3.49439"
                           yFract="0.78990599"
                           z3="2.12037"
                           zFract="0.1259159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09419"
                           xFract="0.74144158"
                           y3="1.20069"
                           yFract="0.27141647"
                           z3="12.68336"
                           zFract="0.75318775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82181"
                           xFract="0.55981375"
                           y3="3.52959"
                           yFract="0.79786344"
                           z3="14.74423"
                           zFract="0.87557031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10586"
                           xFract="0.00391729"
                           y3="1.95006"
                           yFract="0.44081051"
                           z3="8.32973"
                           zFract="0.49465209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05456"
                           xFract="0.93428717"
                           y3="2.97555"
                           yFract="0.67262328"
                           z3="10.7138"
                           zFract="0.63622754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04279"
                           xFract="0.48232625"
                           y3="4.34154"
                           yFract="0.98140442"
                           z3="4.25983"
                           zFract="0.25296544"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9167"
                           xFract="0.83334297"
                           y3="0.58917"
                           yFract="0.13318265"
                           z3="6.24649"
                           zFract="0.37094112"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2798"
                           xFract="0.85989814"
                           y3="1.92726"
                           yFract="0.43565754"
                           z3="16.67486"
                           zFract="0.9902187"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.32816"
                           xFract="0.61110104"
                           y3="1.37429"
                           yFract="0.31065855"
                           z3="2.00093"
                           zFract="0.11882308"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68866"
                           xFract="0.25227413"
                           y3="3.42481"
                           yFract="0.7741776"
                           z3="12.77312"
                           zFract="0.75851805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.62138"
                           xFract="0.03704066"
                           y3="1.40398"
                           yFract="0.31736932"
                           z3="14.65516"
                           zFract="0.87028098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02019"
                           xFract="0.47204032"
                           y3="4.21139"
                           yFract="0.95198404"
                           z3="8.37762"
                           zFract="0.49749599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87588"
                           xFract="0.44597133"
                           y3="0.69666"
                           yFract="0.1574803"
                           z3="10.48035"
                           zFract="0.62236436"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00056"
                           xFract="0.42707745"
                           y3="2.04559"
                           yFract="0.46240552"
                           z3="4.15058"
                           zFract="0.24647775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.64419"
                           xFract="0.82865954"
                           y3="2.75178"
                           yFract="0.62204002"
                           z3="6.3278"
                           zFract="0.37576963"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07921"
                           xFract="0.87111495"
                           y3="4.10598"
                           yFract="0.92815659"
                           z3="0.04238"
                           zFract="0.00251669"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0519"
                           xFract="0.58719484"
                           y3="3.37332"
                           yFract="0.76253868"
                           z3="2.13397"
                           zFract="0.12672352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7850"
                           xFract="0.3101428"
                           y3="1.38436"
                           yFract="0.31293453"
                           z3="12.65039"
                           zFract="0.75122986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.84194"
                           xFract="0.03295738"
                           y3="3.48192"
                           yFract="0.78708706"
                           z3="14.75497"
                           zFract="0.87620809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33861"
                           xFract="0.48404306"
                           y3="1.96408"
                           yFract="0.44398027"
                           z3="8.31408"
                           zFract="0.49372274"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57132"
                           xFract="0.44515877"
                           y3="2.94903"
                           yFract="0.66662789"
                           z3="10.47158"
                           zFract="0.62184356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.764">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.40452"
                           xFract="0.94877136"
                           y3="4.2296"
                           yFract="0.95610094"
                           z3="4.11674"
                           zFract="0.2444682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35051"
                           xFract="0.3032686"
                           y3="0.34405"
                           yFract="0.07777275"
                           z3="6.21172"
                           zFract="0.36887634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74357"
                           xFract="0.36546535"
                           y3="1.94559"
                           yFract="0.43980047"
                           z3="16.73182"
                           zFract="0.99360121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27469"
                           xFract="0.09003286"
                           y3="1.27235"
                           yFract="0.28761445"
                           z3="2.09858"
                           zFract="0.12462193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94359"
                           xFract="0.78275529"
                           y3="3.55911"
                           yFract="0.80453668"
                           z3="12.7351"
                           zFract="0.75626027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07045"
                           xFract="0.55458217"
                           y3="1.3206"
                           yFract="0.29852188"
                           z3="14.82382"
                           zFract="0.88029667"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61136"
                           xFract="0.96974843"
                           y3="4.05694"
                           yFract="0.91707122"
                           z3="8.62758"
                           zFract="0.5123396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.57381"
                           xFract="0.99050838"
                           y3="0.84156"
                           yFract="0.19023551"
                           z3="10.67074"
                           zFract="0.63367047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.72616"
                           xFract="0.94727632"
                           y3="1.92723"
                           yFract="0.43565086"
                           z3="4.10086"
                           zFract="0.24352518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07884"
                           xFract="0.32879734"
                           y3="2.77251"
                           yFract="0.62672546"
                           z3="6.36881"
                           zFract="0.37820496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43245"
                           xFract="0.38957452"
                           y3="4.19582"
                           yFract="0.94846435"
                           z3="0.02934"
                           zFract="0.00174232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44018"
                           xFract="0.11395763"
                           y3="3.50271"
                           yFract="0.79178672"
                           z3="2.10813"
                           zFract="0.12518904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09065"
                           xFract="0.74020493"
                           y3="1.19588"
                           yFract="0.27032917"
                           z3="12.70212"
                           zFract="0.75430179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82345"
                           xFract="0.5597833"
                           y3="3.52648"
                           yFract="0.79716043"
                           z3="14.74752"
                           zFract="0.87576568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09283"
                           xFract="0.00751019"
                           y3="1.95928"
                           yFract="0.44289469"
                           z3="8.32412"
                           zFract="0.49431895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05035"
                           xFract="0.93309227"
                           y3="2.97227"
                           yFract="0.67188183"
                           z3="10.70907"
                           zFract="0.63594665"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04116"
                           xFract="0.48313813"
                           y3="4.3459"
                           yFract="0.98239"
                           z3="4.26757"
                           zFract="0.25342507"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91239"
                           xFract="0.83144131"
                           y3="0.57981"
                           yFract="0.13106682"
                           z3="6.24104"
                           zFract="0.37061748"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27421"
                           xFract="0.85838223"
                           y3="1.92353"
                           yFract="0.43481437"
                           z3="16.68323"
                           zFract="0.99071574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.31983"
                           xFract="0.60948614"
                           y3="1.37443"
                           yFract="0.3106902"
                           z3="1.99725"
                           zFract="0.11860455"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68099"
                           xFract="0.25322296"
                           y3="3.41992"
                           yFract="0.77307222"
                           z3="12.76513"
                           zFract="0.75804357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.61809"
                           xFract="0.03746094"
                           y3="1.4020"
                           yFract="0.31692174"
                           z3="14.65524"
                           zFract="0.87028573"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01838"
                           xFract="0.47270999"
                           y3="4.21418"
                           yFract="0.95261472"
                           z3="8.36753"
                           zFract="0.49689681"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86816"
                           xFract="0.44495621"
                           y3="0.70105"
                           yFract="0.15847265"
                           z3="10.48672"
                           zFract="0.62274263"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99208"
                           xFract="0.42557447"
                           y3="2.04698"
                           yFract="0.46271972"
                           z3="4.14315"
                           zFract="0.24603652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63895"
                           xFract="0.8278903"
                           y3="2.75405"
                           yFract="0.62255315"
                           z3="6.33545"
                           zFract="0.37622391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0793"
                           xFract="0.87181863"
                           y3="4.11205"
                           yFract="0.92952871"
                           z3="0.0429"
                           zFract="0.00254757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0485"
                           xFract="0.58498193"
                           y3="3.35963"
                           yFract="0.75944406"
                           z3="2.12672"
                           zFract="0.12629299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79221"
                           xFract="0.3112231"
                           y3="1.38143"
                           yFract="0.31227221"
                           z3="12.66155"
                           zFract="0.75189258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.83187"
                           xFract="0.03509488"
                           y3="3.48339"
                           yFract="0.78741935"
                           z3="14.7594"
                           zFract="0.87647116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33709"
                           xFract="0.48312838"
                           y3="1.95862"
                           yFract="0.44274603"
                           z3="8.31918"
                           zFract="0.49402559"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56596"
                           xFract="0.44415808"
                           y3="2.94946"
                           yFract="0.66672509"
                           z3="10.47503"
                           zFract="0.62204844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.765">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.38993"
                           xFract="0.94503807"
                           y3="4.22184"
                           yFract="0.95434679"
                           z3="4.11515"
                           zFract="0.24437377"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35529"
                           xFract="0.30466437"
                           y3="0.34812"
                           yFract="0.07869277"
                           z3="6.2026"
                           zFract="0.36833476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74111"
                           xFract="0.36411008"
                           y3="1.93786"
                           yFract="0.43805311"
                           z3="16.72499"
                           zFract="0.99319562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26968"
                           xFract="0.09009136"
                           y3="1.26419"
                           yFract="0.28576989"
                           z3="2.09854"
                           zFract="0.12461955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95532"
                           xFract="0.78527427"
                           y3="3.56108"
                           yFract="0.804982"
                           z3="12.74771"
                           zFract="0.7570091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07301"
                           xFract="0.55471261"
                           y3="1.31732"
                           yFract="0.29778043"
                           z3="14.82243"
                           zFract="0.88021413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.61839"
                           xFract="0.97263354"
                           y3="4.07029"
                           yFract="0.92008899"
                           z3="8.61588"
                           zFract="0.51164481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.57383"
                           xFract="0.99112489"
                           y3="0.84698"
                           yFract="0.1914607"
                           z3="10.66092"
                           zFract="0.63308732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.71671"
                           xFract="0.94448032"
                           y3="1.91886"
                           yFract="0.43375882"
                           z3="4.11845"
                           zFract="0.24456974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08519"
                           xFract="0.33214384"
                           y3="2.79112"
                           yFract="0.63093225"
                           z3="6.37092"
                           zFract="0.37833026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43844"
                           xFract="0.38899188"
                           y3="4.20104"
                           yFract="0.94964433"
                           z3="0.02237"
                           zFract="0.00132842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43871"
                           xFract="0.11520047"
                           y3="3.51116"
                           yFract="0.79369684"
                           z3="2.09593"
                           zFract="0.12446456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08856"
                           xFract="0.73927586"
                           y3="1.19128"
                           yFract="0.26928934"
                           z3="12.71973"
                           zFract="0.75534754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82404"
                           xFract="0.55956538"
                           y3="3.52353"
                           yFract="0.79649358"
                           z3="14.75174"
                           zFract="0.87601628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.08068"
                           xFract="0.0108811"
                           y3="1.96806"
                           yFract="0.44487941"
                           z3="8.31969"
                           zFract="0.49405588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04695"
                           xFract="0.93194858"
                           y3="2.96804"
                           yFract="0.67092564"
                           z3="10.70394"
                           zFract="0.63564201"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04031"
                           xFract="0.48367865"
                           y3="4.34921"
                           yFract="0.98313822"
                           z3="4.27396"
                           zFract="0.25380454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90821"
                           xFract="0.82952328"
                           y3="0.57008"
                           yFract="0.12886736"
                           z3="6.23613"
                           zFract="0.3703259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26993"
                           xFract="0.85719624"
                           y3="1.92045"
                           yFract="0.43411814"
                           z3="16.6933"
                           zFract="0.99131374"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.31148"
                           xFract="0.60773848"
                           y3="1.37343"
                           yFract="0.31046414"
                           z3="1.99416"
                           zFract="0.11842106"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67254"
                           xFract="0.25432674"
                           y3="3.41505"
                           yFract="0.77197136"
                           z3="12.7558"
                           zFract="0.75748952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.6134"
                           xFract="0.03806374"
                           y3="1.39921"
                           yFract="0.31629106"
                           z3="14.65555"
                           zFract="0.87030414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01563"
                           xFract="0.47356481"
                           y3="4.21698"
                           yFract="0.95324766"
                           z3="8.35728"
                           zFract="0.49628812"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86097"
                           xFract="0.44406858"
                           y3="0.70565"
                           yFract="0.15951248"
                           z3="10.49346"
                           zFract="0.62314288"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98502"
                           xFract="0.42430427"
                           y3="2.04797"
                           yFract="0.46294351"
                           z3="4.1365"
                           zFract="0.24564162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.63307"
                           xFract="0.826937"
                           y3="2.7558"
                           yFract="0.62294873"
                           z3="6.34262"
                           zFract="0.37664969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07968"
                           xFract="0.87264803"
                           y3="4.11873"
                           yFract="0.93103872"
                           z3="0.04332"
                           zFract="0.00257251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04476"
                           xFract="0.58286182"
                           y3="3.34735"
                           yFract="0.75666817"
                           z3="2.11914"
                           zFract="0.12584286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79817"
                           xFract="0.31202479"
                           y3="1.3782"
                           yFract="0.31154207"
                           z3="12.67266"
                           zFract="0.75255234"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.82167"
                           xFract="0.03740702"
                           y3="3.48618"
                           yFract="0.78805003"
                           z3="14.7649"
                           zFract="0.87679777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33596"
                           xFract="0.48224597"
                           y3="1.95277"
                           yFract="0.44142364"
                           z3="8.32454"
                           zFract="0.49434389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56079"
                           xFract="0.44327143"
                           y3="2.95057"
                           yFract="0.666976"
                           z3="10.47885"
                           zFract="0.62227528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.766">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.37619"
                           xFract="0.94137286"
                           y3="4.21321"
                           yFract="0.95239598"
                           z3="4.11393"
                           zFract="0.24430133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35901"
                           xFract="0.30607868"
                           y3="0.35419"
                           yFract="0.08006489"
                           z3="6.19448"
                           zFract="0.36785256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73831"
                           xFract="0.36269956"
                           y3="1.93023"
                           yFract="0.43632835"
                           z3="16.71893"
                           zFract="0.99283575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26469"
                           xFract="0.090077"
                           y3="1.25542"
                           yFract="0.28378743"
                           z3="2.0976"
                           zFract="0.12456373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96703"
                           xFract="0.78783341"
                           y3="3.56344"
                           yFract="0.80551548"
                           z3="12.75918"
                           zFract="0.75769024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07408"
                           xFract="0.55446207"
                           y3="1.31325"
                           yFract="0.29686041"
                           z3="14.82037"
                           zFract="0.8800918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.62516"
                           xFract="0.97553896"
                           y3="4.08427"
                           yFract="0.92324916"
                           z3="8.60308"
                           zFract="0.51088469"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.5722"
                           xFract="0.9913664"
                           y3="0.85194"
                           yFract="0.19258191"
                           z3="10.65102"
                           zFract="0.63249941"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.7064"
                           xFract="0.94172846"
                           y3="1.91237"
                           yFract="0.43229175"
                           z3="4.13665"
                           zFract="0.24565053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09203"
                           xFract="0.33549585"
                           y3="2.80893"
                           yFract="0.6349582"
                           z3="6.3719"
                           zFract="0.37838846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44468"
                           xFract="0.38830944"
                           y3="4.20581"
                           yFract="0.95072258"
                           z3="0.01508"
                           zFract="0.00089551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43764"
                           xFract="0.11636161"
                           y3="3.51958"
                           yFract="0.79560018"
                           z3="2.08393"
                           zFract="0.12375195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08805"
                           xFract="0.73867984"
                           y3="1.18689"
                           yFract="0.26829698"
                           z3="12.7360"
                           zFract="0.75631372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82362"
                           xFract="0.55916669"
                           y3="3.52073"
                           yFract="0.79586064"
                           z3="14.75687"
                           zFract="0.87632092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.06954"
                           xFract="0.01400115"
                           y3="1.97637"
                           yFract="0.44675789"
                           z3="8.31644"
                           zFract="0.49386288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04429"
                           xFract="0.93084802"
                           y3="2.96291"
                           yFract="0.66976601"
                           z3="10.69842"
                           zFract="0.63531421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04033"
                           xFract="0.48391435"
                           y3="4.35133"
                           yFract="0.98361745"
                           z3="4.27881"
                           zFract="0.25409255"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90427"
                           xFract="0.8276285"
                           y3="0.56014"
                           yFract="0.12662042"
                           z3="6.23187"
                           zFract="0.37007292"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2670"
                           xFract="0.85635478"
                           y3="1.91808"
                           yFract="0.4335824"
                           z3="16.70492"
                           zFract="0.99200378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.30324"
                           xFract="0.60588011"
                           y3="1.37126"
                           yFract="0.30997361"
                           z3="1.99171"
                           zFract="0.11827556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66335"
                           xFract="0.25557651"
                           y3="3.41019"
                           yFract="0.77087276"
                           z3="12.74521"
                           zFract="0.75686064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60738"
                           xFract="0.03883648"
                           y3="1.39562"
                           yFract="0.31547955"
                           z3="14.65617"
                           zFract="0.87034096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01188"
                           xFract="0.4746267"
                           y3="4.21988"
                           yFract="0.9539032"
                           z3="8.34704"
                           zFract="0.49568003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85439"
                           xFract="0.44331505"
                           y3="0.71038"
                           yFract="0.1605817"
                           z3="10.50052"
                           zFract="0.62356213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97931"
                           xFract="0.42324748"
                           y3="2.04851"
                           yFract="0.46306558"
                           z3="4.1307"
                           zFract="0.2452972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62665"
                           xFract="0.82581921"
                           y3="2.75703"
                           yFract="0.62322677"
                           z3="6.3493"
                           zFract="0.37704638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08027"
                           xFract="0.87357957"
                           y3="4.12595"
                           yFract="0.9326708"
                           z3="0.04363"
                           zFract="0.00259092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.04069"
                           xFract="0.58084778"
                           y3="3.33658"
                           yFract="0.75423361"
                           z3="2.1112"
                           zFract="0.12537135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80281"
                           xFract="0.31253303"
                           y3="1.37466"
                           yFract="0.31074185"
                           z3="12.68361"
                           zFract="0.75320259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.81135"
                           xFract="0.03988167"
                           y3="3.4902"
                           yFract="0.78895876"
                           z3="14.7714"
                           zFract="0.87718377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33532"
                           xFract="0.48142558"
                           y3="1.94662"
                           yFract="0.44003344"
                           z3="8.33016"
                           zFract="0.49467763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55585"
                           xFract="0.44251458"
                           y3="2.95243"
                           yFract="0.66739646"
                           z3="10.48301"
                           zFract="0.62252232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.767">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.36343"
                           xFract="0.93780342"
                           y3="4.20373"
                           yFract="0.95025302"
                           z3="4.11302"
                           zFract="0.24424729"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36152"
                           xFract="0.30748668"
                           y3="0.3623"
                           yFract="0.08189816"
                           z3="6.18741"
                           zFract="0.36743272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73515"
                           xFract="0.36124003"
                           y3="1.92279"
                           yFract="0.43464654"
                           z3="16.71368"
                           zFract="0.99252398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25989"
                           xFract="0.08996327"
                           y3="1.2461"
                           yFract="0.28168065"
                           z3="2.09585"
                           zFract="0.12445981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97872"
                           xFract="0.7904282"
                           y3="3.56615"
                           yFract="0.80612808"
                           z3="12.76945"
                           zFract="0.75830011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07373"
                           xFract="0.55385329"
                           y3="1.30847"
                           yFract="0.29577989"
                           z3="14.8178"
                           zFract="0.87993918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.63164"
                           xFract="0.97844638"
                           y3="4.09877"
                           yFract="0.92652689"
                           z3="8.58925"
                           zFract="0.51006341"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56886"
                           xFract="0.99121325"
                           y3="0.85637"
                           yFract="0.19358331"
                           z3="10.64111"
                           zFract="0.63191092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.69535"
                           xFract="0.93905551"
                           y3="1.90786"
                           yFract="0.43127227"
                           z3="4.15526"
                           zFract="0.24675566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09931"
                           xFract="0.3388221"
                           y3="2.82575"
                           yFract="0.63876036"
                           z3="6.37173"
                           zFract="0.37837836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45109"
                           xFract="0.38753381"
                           y3="4.21005"
                           yFract="0.95168103"
                           z3="0.0075"
                           zFract="0.00044538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43699"
                           xFract="0.11741905"
                           y3="3.52781"
                           yFract="0.79746057"
                           z3="2.07226"
                           zFract="0.12305894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08924"
                           xFract="0.7384381"
                           y3="1.18269"
                           yFract="0.26734757"
                           z3="12.75073"
                           zFract="0.75718844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82222"
                           xFract="0.5585931"
                           y3="3.51808"
                           yFract="0.79526161"
                           z3="14.76286"
                           zFract="0.87667663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05951"
                           xFract="0.0168474"
                           y3="1.98418"
                           yFract="0.44852334"
                           z3="8.31433"
                           zFract="0.49373758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04231"
                           xFract="0.92979017"
                           y3="2.95698"
                           yFract="0.66842553"
                           z3="10.6925"
                           zFract="0.63496266"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04133"
                           xFract="0.48381013"
                           y3="4.35214"
                           yFract="0.98380055"
                           z3="4.28193"
                           zFract="0.25427783"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90068"
                           xFract="0.82579884"
                           y3="0.55017"
                           yFract="0.1243667"
                           z3="6.22837"
                           zFract="0.36986508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26541"
                           xFract="0.85586154"
                           y3="1.91647"
                           yFract="0.43321846"
                           z3="16.71793"
                           zFract="0.99277637"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.29523"
                           xFract="0.6039334"
                           y3="1.36791"
                           yFract="0.30921634"
                           z3="1.98999"
                           zFract="0.11817342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65349"
                           xFract="0.25695745"
                           y3="3.40533"
                           yFract="0.76977416"
                           z3="12.73348"
                           zFract="0.75616407"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.60009"
                           xFract="0.03977082"
                           y3="1.39126"
                           yFract="0.31449397"
                           z3="14.65721"
                           zFract="0.87040272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00712"
                           xFract="0.47590666"
                           y3="4.22296"
                           yFract="0.95459944"
                           z3="8.33699"
                           zFract="0.49508322"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84846"
                           xFract="0.44269556"
                           y3="0.71517"
                           yFract="0.16166447"
                           z3="10.50787"
                           zFract="0.6239986"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97489"
                           xFract="0.42238898"
                           y3="2.04857"
                           yFract="0.46307914"
                           z3="4.12578"
                           zFract="0.24500503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61981"
                           xFract="0.82456155"
                           y3="2.75775"
                           yFract="0.62338953"
                           z3="6.35552"
                           zFract="0.37741575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08102"
                           xFract="0.87459443"
                           y3="4.13363"
                           yFract="0.93440686"
                           z3="0.0438"
                           zFract="0.00260102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03626"
                           xFract="0.57894749"
                           y3="3.32744"
                           yFract="0.75216751"
                           z3="2.10289"
                           zFract="0.12487787"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80607"
                           xFract="0.31273947"
                           y3="1.37084"
                           yFract="0.30987834"
                           z3="12.69427"
                           zFract="0.75383563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80089"
                           xFract="0.04251484"
                           y3="3.49538"
                           yFract="0.7901297"
                           z3="14.77886"
                           zFract="0.87762677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33523"
                           xFract="0.48069025"
                           y3="1.94027"
                           yFract="0.43859802"
                           z3="8.33604"
                           zFract="0.49502681"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55117"
                           xFract="0.44189792"
                           y3="2.95508"
                           yFract="0.66799549"
                           z3="10.48748"
                           zFract="0.62278777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;;s4s11;s5s6s8;s3s5s6;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s4s10s17s20;s1s7s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.768">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.35174"
                           xFract="0.93434851"
                           y3="4.19341"
                           yFract="0.94792018"
                           z3="4.11238"
                           zFract="0.24420928"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36267"
                           xFract="0.30885788"
                           y3="0.37244"
                           yFract="0.0841903"
                           z3="6.18146"
                           zFract="0.36707938"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73166"
                           xFract="0.35974869"
                           y3="1.91564"
                           yFract="0.43303028"
                           z3="16.70927"
                           zFract="0.9922621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25544"
                           xFract="0.08972904"
                           y3="1.23632"
                           yFract="0.27946988"
                           z3="2.0934"
                           zFract="0.12431432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99039"
                           xFract="0.79305298"
                           y3="3.56916"
                           yFract="0.80680849"
                           z3="12.77847"
                           zFract="0.75883575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07206"
                           xFract="0.55291942"
                           y3="1.3031"
                           yFract="0.29456601"
                           z3="14.81491"
                           zFract="0.87976756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.63781"
                           xFract="0.98134058"
                           y3="4.11369"
                           yFract="0.92989955"
                           z3="8.57445"
                           zFract="0.50918453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56383"
                           xFract="0.99066596"
                           y3="0.86024"
                           yFract="0.19445812"
                           z3="10.63128"
                           zFract="0.63132718"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.68368"
                           xFract="0.93649403"
                           y3="1.90541"
                           yFract="0.43071844"
                           z3="4.1741"
                           zFract="0.24787446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10696"
                           xFract="0.34208515"
                           y3="2.84137"
                           yFract="0.64229126"
                           z3="6.37038"
                           zFract="0.37829819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4576"
                           xFract="0.38667305"
                           y3="4.21371"
                           yFract="0.95250838"
                           z3="16.83922"
                           zFract="0.99997904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43681"
                           xFract="0.11834606"
                           y3="3.5357"
                           yFract="0.79924411"
                           z3="2.06104"
                           zFract="0.12239265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09218"
                           xFract="0.73856154"
                           y3="1.17869"
                           yFract="0.26644337"
                           z3="12.76375"
                           zFract="0.75796162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81993"
                           xFract="0.5578611"
                           y3="3.51557"
                           yFract="0.79469422"
                           z3="14.76965"
                           zFract="0.87707985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05067"
                           xFract="0.01940304"
                           y3="1.99148"
                           yFract="0.45017351"
                           z3="8.31332"
                           zFract="0.4936776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04096"
                           xFract="0.92877427"
                           y3="2.95033"
                           yFract="0.6669223"
                           z3="10.68616"
                           zFract="0.63458617"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0434"
                           xFract="0.48333821"
                           y3="4.35155"
                           yFract="0.98366718"
                           z3="4.28319"
                           zFract="0.25435265"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89754"
                           xFract="0.8240731"
                           y3="0.54034"
                           yFract="0.12214463"
                           z3="6.22571"
                           zFract="0.36970712"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26516"
                           xFract="0.85571992"
                           y3="1.91565"
                           yFract="0.4330331"
                           z3="16.73215"
                           zFract="0.99362081"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28757"
                           xFract="0.60191958"
                           y3="1.36336"
                           yFract="0.30818782"
                           z3="1.98905"
                           zFract="0.1181176"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64303"
                           xFract="0.25845246"
                           y3="3.40044"
                           yFract="0.76866878"
                           z3="12.72073"
                           zFract="0.75540693"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.59165"
                           xFract="0.04084551"
                           y3="1.38615"
                           yFract="0.31333886"
                           z3="14.65876"
                           zFract="0.87049476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00131"
                           xFract="0.47741817"
                           y3="4.22627"
                           yFract="0.95534766"
                           z3="8.3273"
                           zFract="0.49450779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84324"
                           xFract="0.44221279"
                           y3="0.71994"
                           yFract="0.16274273"
                           z3="10.51544"
                           zFract="0.62444814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97167"
                           xFract="0.42170324"
                           y3="2.04808"
                           yFract="0.46296837"
                           z3="4.12175"
                           zFract="0.24476571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61266"
                           xFract="0.82318557"
                           y3="2.75796"
                           yFract="0.623437"
                           z3="6.36127"
                           zFract="0.37775721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08186"
                           xFract="0.87566985"
                           y3="4.14169"
                           yFract="0.93622883"
                           z3="0.04382"
                           zFract="0.0026022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.03146"
                           xFract="0.57716578"
                           y3="3.31999"
                           yFract="0.75048344"
                           z3="2.09421"
                           zFract="0.12436242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80794"
                           xFract="0.31264327"
                           y3="1.36675"
                           yFract="0.3089538"
                           z3="12.70452"
                           zFract="0.75444431"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79032"
                           xFract="0.04528483"
                           y3="3.50158"
                           yFract="0.79153121"
                           z3="14.78718"
                           zFract="0.87812085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33578"
                           xFract="0.48007117"
                           y3="1.93384"
                           yFract="0.43714452"
                           z3="8.34218"
                           zFract="0.49539142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.54677"
                           xFract="0.44143101"
                           y3="2.95857"
                           yFract="0.6687844"
                           z3="10.49223"
                           zFract="0.62306984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s10s17s20;s1s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.769">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.34119"
                           xFract="0.93102861"
                           y3="4.18231"
                           yFract="0.94541103"
                           z3="4.11197"
                           zFract="0.24418493"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36236"
                           xFract="0.31017045"
                           y3="0.38459"
                           yFract="0.08693681"
                           z3="6.17666"
                           zFract="0.36679434"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72787"
                           xFract="0.35824156"
                           y3="1.90887"
                           yFract="0.43149992"
                           z3="16.70575"
                           zFract="0.99205307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25149"
                           xFract="0.08935285"
                           y3="1.22615"
                           yFract="0.27717096"
                           z3="2.09038"
                           zFract="0.12413498"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00202"
                           xFract="0.79570045"
                           y3="3.57244"
                           yFract="0.80754994"
                           z3="12.78621"
                           zFract="0.75929539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06918"
                           xFract="0.55169668"
                           y3="1.29727"
                           yFract="0.29324813"
                           z3="14.8119"
                           zFract="0.87958882"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.64367"
                           xFract="0.98420801"
                           y3="4.12891"
                           yFract="0.93334003"
                           z3="8.55874"
                           zFract="0.50825161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55712"
                           xFract="0.98971858"
                           y3="0.86348"
                           yFract="0.19519052"
                           z3="10.62159"
                           zFract="0.63075175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.67154"
                           xFract="0.93408014"
                           y3="1.90508"
                           yFract="0.43064384"
                           z3="4.19299"
                           zFract="0.24899622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11487"
                           xFract="0.34524426"
                           y3="2.85562"
                           yFract="0.64551247"
                           z3="6.36783"
                           zFract="0.37814676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46411"
                           xFract="0.38574335"
                           y3="4.21676"
                           yFract="0.95319783"
                           z3="16.83113"
                           zFract="0.99949863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43713"
                           xFract="0.1191198"
                           y3="3.5431"
                           yFract="0.80091688"
                           z3="2.05036"
                           zFract="0.12175843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09692"
                           xFract="0.7390611"
                           y3="1.1749"
                           yFract="0.26558664"
                           z3="12.77492"
                           zFract="0.75862494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81683"
                           xFract="0.55698636"
                           y3="3.5132"
                           yFract="0.79415848"
                           z3="14.77717"
                           zFract="0.87752641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.04309"
                           xFract="0.02165551"
                           y3="1.99828"
                           yFract="0.45171065"
                           z3="8.31335"
                           zFract="0.49367939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04019"
                           xFract="0.92780184"
                           y3="2.94306"
                           yFract="0.66527892"
                           z3="10.67939"
                           zFract="0.63418414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.04662"
                           xFract="0.48247389"
                           y3="4.34948"
                           yFract="0.98319925"
                           z3="4.28245"
                           zFract="0.25430871"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89494"
                           xFract="0.82248585"
                           y3="0.5308"
                           yFract="0.11998812"
                           z3="6.22397"
                           zFract="0.36960379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26622"
                           xFract="0.85592856"
                           y3="1.91566"
                           yFract="0.43303536"
                           z3="16.74738"
                           zFract="0.99452522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.28035"
                           xFract="0.59985739"
                           y3="1.35762"
                           yFract="0.30689029"
                           z3="1.98898"
                           zFract="0.11811345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63202"
                           xFract="0.26005514"
                           y3="3.39555"
                           yFract="0.7675634"
                           z3="12.70708"
                           zFract="0.75459633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.58218"
                           xFract="0.04204047"
                           y3="1.38032"
                           yFract="0.31202099"
                           z3="14.66091"
                           zFract="0.87062244"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00555"
                           xFract="0.47917027"
                           y3="4.22989"
                           yFract="0.95616596"
                           z3="8.31812"
                           zFract="0.49396265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83874"
                           xFract="0.44186081"
                           y3="0.72462"
                           yFract="0.16380064"
                           z3="10.52322"
                           zFract="0.62491015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96956"
                           xFract="0.42116811"
                           y3="2.0470"
                           yFract="0.46272424"
                           z3="4.11863"
                           zFract="0.24458043"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60532"
                           xFract="0.82171927"
                           y3="2.7577"
                           yFract="0.62337822"
                           z3="6.36656"
                           zFract="0.37807135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08272"
                           xFract="0.87678197"
                           y3="4.15004"
                           yFract="0.93811634"
                           z3="0.04367"
                           zFract="0.0025933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0263"
                           xFract="0.57550913"
                           y3="3.31427"
                           yFract="0.74919043"
                           z3="2.08516"
                           zFract="0.12382499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80843"
                           xFract="0.31224867"
                           y3="1.36241"
                           yFract="0.30797274"
                           z3="12.71426"
                           zFract="0.75502271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77964"
                           xFract="0.04817808"
                           y3="3.50868"
                           yFract="0.79313616"
                           z3="14.79626"
                           zFract="0.87866005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33703"
                           xFract="0.47959138"
                           y3="1.92743"
                           yFract="0.43569554"
                           z3="8.34857"
                           zFract="0.49577089"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5427"
                           xFract="0.44112364"
                           y3="2.9629"
                           yFract="0.66976319"
                           z3="10.49719"
                           zFract="0.62336438"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
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                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.770">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.33186"
                           xFract="0.9278673"
                           y3="4.1705"
                           yFract="0.94274138"
                           z3="4.11173"
                           zFract="0.24417068"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36052"
                           xFract="0.31140616"
                           y3="0.39871"
                           yFract="0.09012863"
                           z3="6.17304"
                           zFract="0.36657937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72384"
                           xFract="0.35674283"
                           y3="1.90259"
                           yFract="0.43008033"
                           z3="16.70315"
                           zFract="0.99189867"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24819"
                           xFract="0.08881663"
                           y3="1.21569"
                           yFract="0.27480648"
                           z3="2.08692"
                           zFract="0.12392951"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01362"
                           xFract="0.79836239"
                           y3="3.5759"
                           yFract="0.80833207"
                           z3="12.79266"
                           zFract="0.75967841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06523"
                           xFract="0.5502283"
                           y3="1.29112"
                           yFract="0.29185793"
                           z3="14.80893"
                           zFract="0.87941245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.6492"
                           xFract="0.98703343"
                           y3="4.14433"
                           yFract="0.93682572"
                           z3="8.54219"
                           zFract="0.5072688"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54876"
                           xFract="0.98837246"
                           y3="0.86605"
                           yFract="0.19577147"
                           z3="10.61209"
                           zFract="0.6301876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.65904"
                           xFract="0.9318354"
                           y3="1.90687"
                           yFract="0.43104847"
                           z3="4.2118"
                           zFract="0.25011323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12291"
                           xFract="0.34825702"
                           y3="2.86835"
                           yFract="0.64839009"
                           z3="6.36408"
                           zFract="0.37792407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47054"
                           xFract="0.38475924"
                           y3="4.21919"
                           yFract="0.95374713"
                           z3="16.82285"
                           zFract="0.99900693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43799"
                           xFract="0.11971662"
                           y3="3.54987"
                           yFract="0.80244723"
                           z3="2.04033"
                           zFract="0.12116281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10347"
                           xFract="0.73993873"
                           y3="1.17132"
                           yFract="0.26477738"
                           z3="12.7841"
                           zFract="0.75917009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81302"
                           xFract="0.55598845"
                           y3="3.51097"
                           yFract="0.79365439"
                           z3="14.78531"
                           zFract="0.8780098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03683"
                           xFract="0.02359532"
                           y3="2.0046"
                           yFract="0.45313928"
                           z3="8.31438"
                           zFract="0.49374055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03992"
                           xFract="0.92687078"
                           y3="2.93529"
                           yFract="0.66352251"
                           z3="10.67216"
                           zFract="0.63375479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05104"
                           xFract="0.48119946"
                           y3="4.34586"
                           yFract="0.98238095"
                           z3="4.27964"
                           zFract="0.25414184"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89295"
                           xFract="0.82107114"
                           y3="0.52173"
                           yFract="0.11793784"
                           z3="6.22319"
                           zFract="0.36955747"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26853"
                           xFract="0.85647685"
                           y3="1.91651"
                           yFract="0.4332275"
                           z3="16.76342"
                           zFract="0.99547774"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.27365"
                           xFract="0.5977659"
                           y3="1.35072"
                           yFract="0.30533054"
                           z3="1.98984"
                           zFract="0.11816452"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62056"
                           xFract="0.26174704"
                           y3="3.39067"
                           yFract="0.76646028"
                           z3="12.69268"
                           zFract="0.75374121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.57184"
                           xFract="0.04333114"
                           y3="1.37383"
                           yFract="0.31055393"
                           z3="14.66374"
                           zFract="0.87079049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01347"
                           xFract="0.48116604"
                           y3="4.23383"
                           yFract="0.9570566"
                           z3="8.30958"
                           zFract="0.49345551"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83495"
                           xFract="0.441632"
                           y3="0.72916"
                           yFract="0.16482691"
                           z3="10.53117"
                           zFract="0.62538225"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96846"
                           xFract="0.42075949"
                           y3="2.04529"
                           yFract="0.46233769"
                           z3="4.1164"
                           zFract="0.244448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59791"
                           xFract="0.82018615"
                           y3="2.75697"
                           yFract="0.6232132"
                           z3="6.37142"
                           zFract="0.37835995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08353"
                           xFract="0.87790464"
                           y3="4.15857"
                           yFract="0.94004455"
                           z3="0.04332"
                           zFract="0.00257251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.02077"
                           xFract="0.5739801"
                           y3="3.31032"
                           yFract="0.74829754"
                           z3="2.07574"
                           zFract="0.1232656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.8076"
                           xFract="0.31156966"
                           y3="1.35784"
                           yFract="0.30693969"
                           z3="12.72335"
                           zFract="0.75556251"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76891"
                           xFract="0.05116249"
                           y3="3.5165"
                           yFract="0.79490388"
                           z3="14.80595"
                           zFract="0.87923548"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.33902"
                           xFract="0.47927455"
                           y3="1.92118"
                           yFract="0.43428273"
                           z3="8.35523"
                           zFract="0.49616638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53898"
                           xFract="0.44098087"
                           y3="2.96808"
                           yFract="0.67093413"
                           z3="10.50233"
                           zFract="0.62366962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.771">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.32378"
                           xFract="0.92488175"
                           y3="4.15808"
                           yFract="0.93993384"
                           z3="4.11164"
                           zFract="0.24416534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35714"
                           xFract="0.31255287"
                           y3="0.41471"
                           yFract="0.09374543"
                           z3="6.17057"
                           zFract="0.36643269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71962"
                           xFract="0.35527472"
                           y3="1.89691"
                           yFract="0.42879636"
                           z3="16.70151"
                           zFract="0.99180128"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24565"
                           xFract="0.08810789"
                           y3="1.20502"
                           yFract="0.27239453"
                           z3="2.08313"
                           zFract="0.12370444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02516"
                           xFract="0.80102727"
                           y3="3.57949"
                           yFract="0.80914359"
                           z3="12.79786"
                           zFract="0.75998721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06039"
                           xFract="0.54856535"
                           y3="1.28479"
                           yFract="0.29042703"
                           z3="14.80618"
                           zFract="0.87924914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.65439"
                           xFract="0.98980247"
                           y3="4.15984"
                           yFract="0.94033176"
                           z3="8.52491"
                           zFract="0.50624265"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.53882"
                           xFract="0.98663678"
                           y3="0.86791"
                           yFract="0.19619192"
                           z3="10.60281"
                           zFract="0.62963651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.64634"
                           xFract="0.92978772"
                           y3="1.91075"
                           yFract="0.43192554"
                           z3="4.2304"
                           zFract="0.25121777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13093"
                           xFract="0.35107485"
                           y3="2.87939"
                           yFract="0.65088568"
                           z3="6.35916"
                           zFract="0.37763191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4768"
                           xFract="0.38373606"
                           y3="4.22098"
                           yFract="0.95415175"
                           z3="16.81447"
                           zFract="0.99850929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.43942"
                           xFract="0.1201137"
                           y3="3.55586"
                           yFract="0.80380127"
                           z3="2.03104"
                           zFract="0.12061113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1118"
                           xFract="0.74119308"
                           y3="1.16799"
                           yFract="0.26402464"
                           z3="12.79122"
                           zFract="0.7595929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8086"
                           xFract="0.55488695"
                           y3="3.50888"
                           yFract="0.79318195"
                           z3="14.79395"
                           zFract="0.87852287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03193"
                           xFract="0.02521915"
                           y3="2.01048"
                           yFract="0.45446846"
                           z3="8.31634"
                           zFract="0.49385694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04011"
                           xFract="0.92598569"
                           y3="2.92713"
                           yFract="0.66167794"
                           z3="10.66446"
                           zFract="0.63329753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.05673"
                           xFract="0.47950235"
                           y3="4.3407"
                           yFract="0.98121453"
                           z3="4.27472"
                           zFract="0.25384967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89165"
                           xFract="0.81986046"
                           y3="0.51327"
                           yFract="0.11602546"
                           z3="6.22339"
                           zFract="0.36956935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27203"
                           xFract="0.8573553"
                           y3="1.91822"
                           yFract="0.43361405"
                           z3="16.78008"
                           zFract="0.99646708"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.26754"
                           xFract="0.59566331"
                           y3="1.3427"
                           yFract="0.30351762"
                           z3="1.99168"
                           zFract="0.11827378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60874"
                           xFract="0.26351281"
                           y3="3.38582"
                           yFract="0.76536394"
                           z3="12.6777"
                           zFract="0.75285164"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5608"
                           xFract="0.04468539"
                           y3="1.36669"
                           yFract="0.30893993"
                           z3="14.66733"
                           zFract="0.87100368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02244"
                           xFract="0.48340693"
                           y3="4.23812"
                           yFract="0.95802636"
                           z3="8.30181"
                           zFract="0.49299409"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83185"
                           xFract="0.44151565"
                           y3="0.7335"
                           yFract="0.16580796"
                           z3="10.53925"
                           zFract="0.62586207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96827"
                           xFract="0.42045217"
                           y3="2.0429"
                           yFract="0.46179743"
                           z3="4.11503"
                           zFract="0.24436665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59057"
                           xFract="0.81861699"
                           y3="2.7558"
                           yFract="0.62294872"
                           z3="6.37585"
                           zFract="0.37862302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08422"
                           xFract="0.879014"
                           y3="4.16719"
                           yFract="0.9419931"
                           z3="0.04275"
                           zFract="0.00253866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.0149"
                           xFract="0.57257892"
                           y3="3.30809"
                           yFract="0.74779344"
                           z3="2.0660"
                           zFract="0.1226872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80553"
                           xFract="0.31062078"
                           y3="1.35303"
                           yFract="0.30585239"
                           z3="12.73167"
                           zFract="0.75605659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.75819"
                           xFract="0.05420598"
                           y3="3.52486"
                           yFract="0.79679366"
                           z3="14.81611"
                           zFract="0.87983882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.3418"
                           xFract="0.47914289"
                           y3="1.9152"
                           yFract="0.43293095"
                           z3="8.36214"
                           zFract="0.49657673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53567"
                           xFract="0.44101104"
                           y3="2.97408"
                           yFract="0.67229043"
                           z3="10.50757"
                           zFract="0.62398079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.772">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31696"
                           xFract="0.92208522"
                           y3="4.14515"
                           yFract="0.93701101"
                           z3="4.11167"
                           zFract="0.24416712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35224"
                           xFract="0.31360095"
                           y3="0.43247"
                           yFract="0.09776007"
                           z3="6.16925"
                           zFract="0.3663543"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71529"
                           xFract="0.35386193"
                           y3="1.89191"
                           yFract="0.42766611"
                           z3="16.70086"
                           zFract="0.99176268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.2440"
                           xFract="0.08721589"
                           y3="1.19427"
                           yFract="0.26996449"
                           z3="2.07916"
                           zFract="0.12346869"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03662"
                           xFract="0.80367989"
                           y3="3.58311"
                           yFract="0.8099619"
                           z3="12.80184"
                           zFract="0.76022356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05484"
                           xFract="0.54676228"
                           y3="1.27845"
                           yFract="0.28899387"
                           z3="14.80377"
                           zFract="0.87910602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.65926"
                           xFract="0.99250435"
                           y3="4.17531"
                           yFract="0.94382875"
                           z3="8.50697"
                           zFract="0.5051773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52741"
                           xFract="0.98452856"
                           y3="0.86902"
                           yFract="0.19644283"
                           z3="10.5938"
                           zFract="0.62910147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63355"
                           xFract="0.92794961"
                           y3="1.91664"
                           yFract="0.43325697"
                           z3="4.24866"
                           zFract="0.25230212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13876"
                           xFract="0.3536543"
                           y3="2.88865"
                           yFract="0.6529789"
                           z3="6.35309"
                           zFract="0.37727144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48276"
                           xFract="0.38270267"
                           y3="4.22216"
                           yFract="0.95441849"
                           z3="16.80607"
                           zFract="0.99801047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44143"
                           xFract="0.12029438"
                           y3="3.56094"
                           yFract="0.8049496"
                           z3="2.02255"
                           zFract="0.12010697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12183"
                           xFract="0.74281074"
                           y3="1.16493"
                           yFract="0.26333293"
                           z3="12.79622"
                           zFract="0.75988982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80372"
                           xFract="0.55370896"
                           y3="3.50691"
                           yFract="0.79273663"
                           z3="14.80297"
                           zFract="0.87905852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.0284"
                           xFract="0.02653071"
                           y3="2.01597"
                           yFract="0.45570947"
                           z3="8.31914"
                           zFract="0.49402322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0407"
                           xFract="0.92514952"
                           y3="2.91871"
                           yFract="0.6597746"
                           z3="10.65625"
                           zFract="0.63280999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.0637"
                           xFract="0.47737947"
                           y3="4.33399"
                           yFract="0.97969774"
                           z3="4.26769"
                           zFract="0.2534322"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8911"
                           xFract="0.81888701"
                           y3="0.50561"
                           yFract="0.11429392"
                           z3="6.22456"
                           zFract="0.36963883"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27663"
                           xFract="0.85854403"
                           y3="1.92077"
                           yFract="0.43419048"
                           z3="16.79717"
                           zFract="0.99748195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.26207"
                           xFract="0.59356621"
                           y3="1.33362"
                           yFract="0.30146509"
                           z3="1.99455"
                           zFract="0.11844422"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59664"
                           xFract="0.26534356"
                           y3="3.38106"
                           yFract="0.76428794"
                           z3="12.66231"
                           zFract="0.75193772"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.54926"
                           xFract="0.04607309"
                           y3="1.35898"
                           yFract="0.30719709"
                           z3="14.67174"
                           zFract="0.87126556"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03243"
                           xFract="0.48588819"
                           y3="4.24277"
                           yFract="0.95907749"
                           z3="8.29491"
                           zFract="0.49258435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82939"
                           xFract="0.44149521"
                           y3="0.73758"
                           yFract="0.16673025"
                           z3="10.54745"
                           zFract="0.62634902"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96889"
                           xFract="0.4202243"
                           y3="2.03981"
                           yFract="0.46109894"
                           z3="4.11448"
                           zFract="0.24433399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58341"
                           xFract="0.81703787"
                           y3="2.75423"
                           yFract="0.62259382"
                           z3="6.37989"
                           zFract="0.37886293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08471"
                           xFract="0.88008307"
                           y3="4.1758"
                           yFract="0.94393939"
                           z3="0.04194"
                           zFract="0.00249056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00871"
                           xFract="0.57130723"
                           y3="3.30756"
                           yFract="0.74767364"
                           z3="2.05595"
                           zFract="0.12209039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80235"
                           xFract="0.30943199"
                           y3="1.34802"
                           yFract="0.30471988"
                           z3="12.73908"
                           zFract="0.75649662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74754"
                           xFract="0.05727419"
                           y3="3.53356"
                           yFract="0.79876029"
                           z3="14.82657"
                           zFract="0.88045998"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.34539"
                           xFract="0.47921613"
                           y3="1.90963"
                           yFract="0.43167186"
                           z3="8.36931"
                           zFract="0.49700251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53281"
                           xFract="0.44121633"
                           y3="2.98085"
                           yFract="0.67382079"
                           z3="10.51283"
                           zFract="0.62429315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.773">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3114"
                           xFract="0.91949466"
                           y3="4.13186"
                           yFract="0.93400681"
                           z3="4.11179"
                           zFract="0.24417424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34588"
                           xFract="0.31454292"
                           y3="0.45182"
                           yFract="0.10213414"
                           z3="6.16902"
                           zFract="0.36634064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71095"
                           xFract="0.35253761"
                           y3="1.88771"
                           yFract="0.4267167"
                           z3="16.70125"
                           zFract="0.99178584"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24331"
                           xFract="0.0861382"
                           y3="1.18354"
                           yFract="0.26753898"
                           z3="2.07514"
                           zFract="0.12322997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.04797"
                           xFract="0.80630306"
                           y3="3.58666"
                           yFract="0.81076438"
                           z3="12.80465"
                           zFract="0.76039042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04877"
                           xFract="0.5448721"
                           y3="1.27224"
                           yFract="0.2875901"
                           z3="14.8018"
                           zFract="0.87898904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.66379"
                           xFract="0.99512045"
                           y3="4.19061"
                           yFract="0.94728731"
                           z3="8.48848"
                           zFract="0.50407929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.51464"
                           xFract="0.98206482"
                           y3="0.86934"
                           yFract="0.19651517"
                           z3="10.58507"
                           zFract="0.62858304"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.62079"
                           xFract="0.92632872"
                           y3="1.9244"
                           yFract="0.43501111"
                           z3="4.26648"
                           zFract="0.25336034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14618"
                           xFract="0.35593761"
                           y3="2.8960"
                           yFract="0.65464037"
                           z3="6.34595"
                           zFract="0.37684744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48834"
                           xFract="0.38167699"
                           y3="4.22275"
                           yFract="0.95455186"
                           z3="16.79779"
                           zFract="0.99751877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44404"
                           xFract="0.12023779"
                           y3="3.56496"
                           yFract="0.80585832"
                           z3="2.01496"
                           zFract="0.11965624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13345"
                           xFract="0.74477471"
                           y3="1.16218"
                           yFract="0.2627113"
                           z3="12.79908"
                           zFract="0.76005966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7985"
                           xFract="0.55247797"
                           y3="3.50506"
                           yFract="0.79231843"
                           z3="14.81219"
                           zFract="0.87960604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02626"
                           xFract="0.02753173"
                           y3="2.02112"
                           yFract="0.45687363"
                           z3="8.32272"
                           zFract="0.49423581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04164"
                           xFract="0.92436491"
                           y3="2.91014"
                           yFract="0.65783736"
                           z3="10.64754"
                           zFract="0.63229276"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.07196"
                           xFract="0.47483903"
                           y3="4.32582"
                           yFract="0.97785091"
                           z3="4.25862"
                           zFract="0.25289359"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89132"
                           xFract="0.81816942"
                           y3="0.49888"
                           yFract="0.1127726"
                           z3="6.22666"
                           zFract="0.36976353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28225"
                           xFract="0.86002739"
                           y3="1.92416"
                           yFract="0.43495679"
                           z3="16.81447"
                           zFract="0.99850929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25726"
                           xFract="0.59148981"
                           y3="1.32358"
                           yFract="0.29919555"
                           z3="1.9985"
                           zFract="0.11867878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58438"
                           xFract="0.26722146"
                           y3="3.37644"
                           yFract="0.7632436"
                           z3="12.64671"
                           zFract="0.75101133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.53743"
                           xFract="0.04745653"
                           y3="1.35073"
                           yFract="0.30533218"
                           z3="14.67702"
                           zFract="0.87157911"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04342"
                           xFract="0.48860364"
                           y3="4.24776"
                           yFract="0.96020548"
                           z3="8.28899"
                           zFract="0.49223279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82752"
                           xFract="0.44155524"
                           y3="0.74135"
                           yFract="0.16758245"
                           z3="10.55572"
                           zFract="0.62684013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97018"
                           xFract="0.42004395"
                           y3="2.03598"
                           yFract="0.46023317"
                           z3="4.11468"
                           zFract="0.24434586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57659"
                           xFract="0.81548235"
                           y3="2.75228"
                           yFract="0.62215303"
                           z3="6.38357"
                           zFract="0.37908147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08493"
                           xFract="0.88108346"
                           y3="4.18427"
                           yFract="0.94585403"
                           z3="0.04087"
                           zFract="0.00242702"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="1.00222"
                           xFract="0.57015878"
                           y3="3.30864"
                           yFract="0.74791777"
                           z3="2.04565"
                           zFract="0.12147873"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79818"
                           xFract="0.30802792"
                           y3="1.34282"
                           yFract="0.30354442"
                           z3="12.74548"
                           zFract="0.75687668"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73707"
                           xFract="0.06032299"
                           y3="3.5424"
                           yFract="0.80075857"
                           z3="14.83715"
                           zFract="0.88108826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.3498"
                           xFract="0.47951207"
                           y3="1.90461"
                           yFract="0.43053709"
                           z3="8.37674"
                           zFract="0.49744373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53044"
                           xFract="0.44159554"
                           y3="2.98831"
                           yFract="0.67550712"
                           z3="10.5180"
                           zFract="0.62460016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4;s5s14;s3s6s14;s7s10s15;s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.774">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30709"
                           xFract="0.91712508"
                           y3="4.11836"
                           yFract="0.93095513"
                           z3="4.11198"
                           zFract="0.24418553"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33817"
                           xFract="0.31537885"
                           y3="0.47257"
                           yFract="0.10682467"
                           z3="6.1698"
                           zFract="0.36638696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70673"
                           xFract="0.35133623"
                           y3="1.88439"
                           yFract="0.42596622"
                           z3="16.70273"
                           zFract="0.99187373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24365"
                           xFract="0.08487697"
                           y3="1.17297"
                           yFract="0.26514963"
                           z3="2.07122"
                           zFract="0.12299718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05917"
                           xFract="0.80887765"
                           y3="3.59004"
                           yFract="0.81152843"
                           z3="12.80636"
                           zFract="0.76049197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04241"
                           xFract="0.54296019"
                           y3="1.26634"
                           yFract="0.28625641"
                           z3="14.80032"
                           zFract="0.87890115"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="2.6680"
                           xFract="0.99763999"
                           y3="4.20561"
                           yFract="0.95067806"
                           z3="8.46955"
                           zFract="0.50295515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50067"
                           xFract="0.9792746"
                           y3="0.86885"
                           yFract="0.1964044"
                           z3="10.57664"
                           zFract="0.62808244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.6082"
                           xFract="0.92493213"
                           y3="1.93385"
                           yFract="0.43714728"
                           z3="4.28373"
                           zFract="0.25438472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15299"
                           xFract="0.35788223"
                           y3="2.90141"
                           yFract="0.6558633"
                           z3="6.3378"
                           zFract="0.37636346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49341"
                           xFract="0.38069012"
                           y3="4.2228"
                           yFract="0.95456316"
                           z3="16.78977"
                           zFract="0.99704251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.44729"
                           xFract="0.11992255"
                           y3="3.5678"
                           yFract="0.8065003"
                           z3="2.00832"
                           zFract="0.11926193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14653"
                           xFract="0.74706632"
                           y3="1.1598"
                           yFract="0.2621733"
                           z3="12.79983"
                           zFract="0.76010419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7931"
                           xFract="0.55122644"
                           y3="3.50334"
                           yFract="0.79192963"
                           z3="14.82146"
                           zFract="0.88015653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02547"
                           xFract="0.02823907"
                           y3="2.02601"
                           yFract="0.45797901"
                           z3="8.32699"
                           zFract="0.49448938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04288"
                           xFract="0.92364017"
                           y3="2.90158"
                           yFract="0.65590237"
                           z3="10.63831"
                           zFract="0.63174464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.08147"
                           xFract="0.47189679"
                           y3="4.31626"
                           yFract="0.97568987"
                           z3="4.24762"
                           zFract="0.25224036"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89232"
                           xFract="0.8177266"
                           y3="0.49323"
                           yFract="0.11149542"
                           z3="6.22963"
                           zFract="0.3699399"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28876"
                           xFract="0.86177652"
                           y3="1.92836"
                           yFract="0.4359062"
                           z3="16.8318"
                           zFract="0.99953841"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25315"
                           xFract="0.5894555"
                           y3="1.3127"
                           yFract="0.29673612"
                           z3="2.00354"
                           zFract="0.11897808"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57206"
                           xFract="0.26913371"
                           y3="3.37202"
                           yFract="0.76224446"
                           z3="12.63111"
                           zFract="0.75008494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52555"
                           xFract="0.04879664"
                           y3="1.34201"
                           yFract="0.30336103"
                           z3="14.68321"
                           zFract="0.8719467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05535"
                           xFract="0.49153814"
                           y3="4.25306"
                           yFract="0.96140355"
                           z3="8.28412"
                           zFract="0.49194359"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82616"
                           xFract="0.44167328"
                           y3="0.74475"
                           yFract="0.16835102"
                           z3="10.56403"
                           zFract="0.62733361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97205"
                           xFract="0.41989124"
                           y3="2.03139"
                           yFract="0.4591956"
                           z3="4.11555"
                           zFract="0.24439753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57022"
                           xFract="0.81397763"
                           y3="2.7500"
                           yFract="0.62163763"
                           z3="6.3869"
                           zFract="0.37927922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08483"
                           xFract="0.88199182"
                           y3="4.19248"
                           yFract="0.9477099"
                           z3="0.03951"
                           zFract="0.00234626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.99549"
                           xFract="0.56913402"
                           y3="3.31123"
                           yFract="0.74850324"
                           z3="2.03515"
                           zFract="0.1208552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79321"
                           xFract="0.30644689"
                           y3="1.33744"
                           yFract="0.30232827"
                           z3="12.75075"
                           zFract="0.75718963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72692"
                           xFract="0.06329671"
                           y3="3.55113"
                           yFract="0.80273199"
                           z3="14.84762"
                           zFract="0.88171001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.35503"
                           xFract="0.48004652"
                           y3="1.90028"
                           yFract="0.42955829"
                           z3="8.38441"
                           zFract="0.49789921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52862"
                           xFract="0.44215023"
                           y3="2.99637"
                           yFract="0.67732908"
                           z3="10.52298"
                           zFract="0.6248959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;;s3;s4;s5s6s8;s3s5s6s11;s10;s5s7s8;s1s10;s2s9;s3s6;s4;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s7s9s10s18;;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s7s10s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.775">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30398"
                           xFract="0.91498702"
                           y3="4.10483"
                           yFract="0.92789668"
                           z3="4.11224"
                           zFract="0.24420097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32926"
                           xFract="0.31611096"
                           y3="0.49448"
                           yFract="0.11177742"
                           z3="6.1715"
                           zFract="0.36648792"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70273"
                           xFract="0.3502887"
                           y3="1.88205"
                           yFract="0.42543726"
                           z3="16.70532"
                           zFract="0.99202753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24508"
                           xFract="0.08343626"
                           y3="1.1627"
                           yFract="0.2628281"
                           z3="2.06751"
                           zFract="0.12277687"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07018"
                           xFract="0.81138339"
                           y3="3.59314"
                           yFract="0.81222918"
                           z3="12.80702"
                           zFract="0.76053116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03598"
                           xFract="0.54108882"
                           y3="1.26092"
                           yFract="0.28503121"
                           z3="14.79937"
                           zFract="0.87884474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.43627"
                           xFract="0.00005153"
                           y3="4.22019"
                           yFract="0.95397274"
                           z3="8.45031"
                           zFract="0.50181261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48567"
                           xFract="0.97618893"
                           y3="0.86753"
                           yFract="0.19610601"
                           z3="10.56855"
                           zFract="0.62760202"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.59589"
                           xFract="0.9237565"
                           y3="1.94477"
                           yFract="0.43961574"
                           z3="4.3003"
                           zFract="0.25536871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15898"
                           xFract="0.35944141"
                           y3="2.90483"
                           yFract="0.6566364"
                           z3="6.32875"
                           zFract="0.37582604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49786"
                           xFract="0.37977149"
                           y3="4.22238"
                           yFract="0.95446822"
                           z3="16.78221"
                           zFract="0.99659357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45118"
                           xFract="0.11933508"
                           y3="3.56934"
                           yFract="0.80684842"
                           z3="2.0027"
                           zFract="0.11892819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16089"
                           xFract="0.74965145"
                           y3="1.1578"
                           yFract="0.2617212"
                           z3="12.79854"
                           zFract="0.76002759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78767"
                           xFract="0.54998146"
                           y3="3.50173"
                           yFract="0.79156568"
                           z3="14.83058"
                           zFract="0.88069811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02599"
                           xFract="0.02866736"
                           y3="2.0307"
                           yFract="0.45903919"
                           z3="8.33186"
                           zFract="0.49477858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04436"
                           xFract="0.92297823"
                           y3="2.89316"
                           yFract="0.65399903"
                           z3="10.62857"
                           zFract="0.63116624"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.09219"
                           xFract="0.46857752"
                           y3="4.30546"
                           yFract="0.97324853"
                           z3="4.23484"
                           zFract="0.25148144"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89409"
                           xFract="0.81757127"
                           y3="0.48879"
                           yFract="0.11049176"
                           z3="6.23336"
                           zFract="0.37016141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29604"
                           xFract="0.86376455"
                           y3="1.93334"
                           yFract="0.43703193"
                           z3="0.0094"
                           zFract="0.00055821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24974"
                           xFract="0.58747685"
                           y3="1.3011"
                           yFract="0.29411394"
                           z3="2.00968"
                           zFract="0.11934269"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55983"
                           xFract="0.27105886"
                           y3="3.36787"
                           yFract="0.76130635"
                           z3="12.61572"
                           zFract="0.74917102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51385"
                           xFract="0.05005404"
                           y3="1.33287"
                           yFract="0.30129494"
                           z3="14.6903"
                           zFract="0.87236773"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.06815"
                           xFract="0.49467009"
                           y3="4.2586"
                           yFract="0.96265587"
                           z3="8.28035"
                           zFract="0.49171972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82523"
                           xFract="0.44183143"
                           y3="0.74776"
                           yFract="0.16903143"
                           z3="10.57236"
                           zFract="0.62782827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97438"
                           xFract="0.41974156"
                           y3="2.02603"
                           yFract="0.45798397"
                           z3="4.1170"
                           zFract="0.24448364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56443"
                           xFract="0.81255481"
                           y3="2.74744"
                           yFract="0.62105894"
                           z3="6.38993"
                           zFract="0.37945915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08434"
                           xFract="0.88278088"
                           y3="4.20031"
                           yFract="0.94947987"
                           z3="0.03784"
                           zFract="0.00224709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98855"
                           xFract="0.56822073"
                           y3="3.31517"
                           yFract="0.74939387"
                           z3="2.02454"
                           zFract="0.12022514"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7876"
                           xFract="0.30472362"
                           y3="1.33191"
                           yFract="0.30107822"
                           z3="12.75478"
                           zFract="0.75742895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71722"
                           xFract="0.06614391"
                           y3="3.55952"
                           yFract="0.80462855"
                           z3="14.85776"
                           zFract="0.88231216"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.36105"
                           xFract="0.48082718"
                           y3="1.89676"
                           yFract="0.4287626"
                           z3="8.39233"
                           zFract="0.49836953"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52741"
                           xFract="0.44287972"
                           y3="3.00492"
                           yFract="0.67926181"
                           z3="10.52764"
                           zFract="0.62517263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.776">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30198"
                           xFract="0.91308322"
                           y3="4.09145"
                           yFract="0.92487213"
                           z3="4.11256"
                           zFract="0.24421997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31936"
                           xFract="0.31675213"
                           y3="0.5173"
                           yFract="0.11693587"
                           z3="6.17402"
                           zFract="0.36663756"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69908"
                           xFract="0.34942835"
                           y3="1.88076"
                           yFract="0.42514565"
                           z3="16.70904"
                           zFract="0.99224844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.24762"
                           xFract="0.08182459"
                           y3="1.15284"
                           yFract="0.26059924"
                           z3="2.06417"
                           zFract="0.12257852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08096"
                           xFract="0.81380004"
                           y3="3.59585"
                           yFract="0.81284178"
                           z3="12.80671"
                           zFract="0.76051276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02973"
                           xFract="0.53932277"
                           y3="1.25612"
                           yFract="0.28394617"
                           z3="14.79891"
                           zFract="0.87881742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.43266"
                           xFract="0.00234286"
                           y3="4.23421"
                           yFract="0.95714196"
                           z3="8.4309"
                           zFract="0.50065997"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46984"
                           xFract="0.97284471"
                           y3="0.86536"
                           yFract="0.19561548"
                           z3="10.56078"
                           zFract="0.62714061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.58399"
                           xFract="0.92279677"
                           y3="1.95689"
                           yFract="0.44235546"
                           z3="4.31607"
                           zFract="0.25630519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16394"
                           xFract="0.36058081"
                           y3="2.90632"
                           yFract="0.65697321"
                           z3="6.31891"
                           zFract="0.3752417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5016"
                           xFract="0.37894665"
                           y3="4.22156"
                           yFract="0.95428286"
                           z3="16.77531"
                           zFract="0.99618382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.45572"
                           xFract="0.11846326"
                           y3="3.56949"
                           yFract="0.80688233"
                           z3="1.99815"
                           zFract="0.118658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17632"
                           xFract="0.75249691"
                           y3="1.15625"
                           yFract="0.26137083"
                           z3="12.79533"
                           zFract="0.75983697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78237"
                           xFract="0.54877211"
                           y3="3.50021"
                           yFract="0.79122209"
                           z3="14.83937"
                           zFract="0.88122009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02777"
                           xFract="0.02883656"
                           y3="2.03528"
                           yFract="0.46007449"
                           z3="8.33724"
                           zFract="0.49509807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04602"
                           xFract="0.92238543"
                           y3="2.88504"
                           yFract="0.65216351"
                           z3="10.61836"
                           zFract="0.63055994"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.10403"
                           xFract="0.4649158"
                           y3="4.29357"
                           yFract="0.97056079"
                           z3="4.22049"
                           zFract="0.25062928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89658"
                           xFract="0.81770495"
                           y3="0.48566"
                           yFract="0.10978423"
                           z3="6.23773"
                           zFract="0.37042091"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30395"
                           xFract="0.86595843"
                           y3="1.93905"
                           yFract="0.43832267"
                           z3="0.02625"
                           zFract="0.00155883"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24703"
                           xFract="0.58557195"
                           y3="1.28894"
                           yFract="0.29136518"
                           z3="2.01689"
                           zFract="0.11977085"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5478"
                           xFract="0.27298555"
                           y3="3.36408"
                           yFract="0.76044963"
                           z3="12.60078"
                           zFract="0.74828382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50255"
                           xFract="0.05119583"
                           y3="1.3234"
                           yFract="0.29915425"
                           z3="14.6983"
                           zFract="0.8728428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.08171"
                           xFract="0.49797117"
                           y3="4.26432"
                           yFract="0.96394888"
                           z3="8.2777"
                           zFract="0.49156235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82462"
                           xFract="0.44200136"
                           y3="0.75032"
                           yFract="0.16961012"
                           z3="10.58065"
                           zFract="0.62832057"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97705"
                           xFract="0.41957141"
                           y3="2.0199"
                           yFract="0.45659829"
                           z3="4.11892"
                           zFract="0.24459765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55935"
                           xFract="0.81124612"
                           y3="2.74466"
                           yFract="0.62043052"
                           z3="6.39271"
                           zFract="0.37962424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08342"
                           xFract="0.88343151"
                           y3="4.20766"
                           yFract="0.95114133"
                           z3="0.03584"
                           zFract="0.00212832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.98148"
                           xFract="0.56741988"
                           y3="3.32033"
                           yFract="0.75056029"
                           z3="2.01391"
                           zFract="0.11959389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78156"
                           xFract="0.30290374"
                           y3="1.32627"
                           yFract="0.2998033"
                           z3="12.75749"
                           zFract="0.75758988"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.70812"
                           xFract="0.0688081"
                           y3="3.56733"
                           yFract="0.806394"
                           z3="14.86736"
                           zFract="0.88288225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.36781"
                           xFract="0.4818612"
                           y3="1.8942"
                           yFract="0.42818391"
                           z3="8.40047"
                           zFract="0.49885291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52686"
                           xFract="0.44377797"
                           y3="3.01382"
                           yFract="0.68127365"
                           z3="10.53183"
                           zFract="0.62542144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.777">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3010"
                           xFract="0.91141639"
                           y3="4.0784"
                           yFract="0.92192218"
                           z3="4.11293"
                           zFract="0.24424194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30867"
                           xFract="0.31730871"
                           y3="0.54074"
                           yFract="0.12223448"
                           z3="6.17725"
                           zFract="0.36682937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69591"
                           xFract="0.3487863"
                           y3="1.88057"
                           yFract="0.4251027"
                           z3="16.71393"
                           zFract="0.99253883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25127"
                           xFract="0.08006004"
                           y3="1.14355"
                           yFract="0.25849924"
                           z3="2.0613"
                           zFract="0.12240809"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09147"
                           xFract="0.81610505"
                           y3="3.59804"
                           yFract="0.81333683"
                           z3="12.80551"
                           zFract="0.7604415"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02388"
                           xFract="0.53772545"
                           y3="1.25212"
                           yFract="0.28304197"
                           z3="14.79892"
                           zFract="0.87881801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42933"
                           xFract="0.00450251"
                           y3="4.24755"
                           yFract="0.96015747"
                           z3="8.41147"
                           zFract="0.49950614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45341"
                           xFract="0.96928696"
                           y3="0.86234"
                           yFract="0.1949328"
                           z3="10.55336"
                           zFract="0.62669998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.57261"
                           xFract="0.92203942"
                           y3="1.9699"
                           yFract="0.44529637"
                           z3="4.33093"
                           zFract="0.25718764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16768"
                           xFract="0.36126889"
                           y3="2.90593"
                           yFract="0.65688505"
                           z3="6.3084"
                           zFract="0.37461758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50453"
                           xFract="0.3782476"
                           y3="4.22045"
                           yFract="0.95403194"
                           z3="16.76927"
                           zFract="0.99582514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46091"
                           xFract="0.11729805"
                           y3="3.56817"
                           yFract="0.80658394"
                           z3="1.99469"
                           zFract="0.11845253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19262"
                           xFract="0.75556807"
                           y3="1.15519"
                           yFract="0.26113122"
                           z3="12.79034"
                           zFract="0.75954064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77736"
                           xFract="0.54763084"
                           y3="3.49879"
                           yFract="0.7909011"
                           z3="14.84764"
                           zFract="0.8817112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03071"
                           xFract="0.02877301"
                           y3="2.03981"
                           yFract="0.4610985"
                           z3="8.34302"
                           zFract="0.49544131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04782"
                           xFract="0.92187204"
                           y3="2.87738"
                           yFract="0.65043196"
                           z3="10.60771"
                           zFract="0.6299275"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.11689"
                           xFract="0.46095154"
                           y3="4.28077"
                           yFract="0.96766735"
                           z3="4.2048"
                           zFract="0.24969754"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89973"
                           xFract="0.81812495"
                           y3="0.48392"
                           yFract="0.1093909"
                           z3="6.24261"
                           zFract="0.37071071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31232"
                           xFract="0.86831469"
                           y3="1.9454"
                           yFract="0.43975809"
                           z3="0.04264"
                           zFract="0.00253213"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.2450"
                           xFract="0.58375495"
                           y3="1.27638"
                           yFract="0.28852599"
                           z3="2.02512"
                           zFract="0.12025958"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53611"
                           xFract="0.27489427"
                           y3="3.36072"
                           yFract="0.7596901"
                           z3="12.58651"
                           zFract="0.74743641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49188"
                           xFract="0.05218152"
                           y3="1.31364"
                           yFract="0.296948"
                           z3="14.70715"
                           zFract="0.87336835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.09592"
                           xFract="0.50140853"
                           y3="4.27012"
                           yFract="0.96525997"
                           z3="8.27619"
                           zFract="0.49147268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82424"
                           xFract="0.44216319"
                           y3="0.75241"
                           yFract="0.17008256"
                           z3="10.58887"
                           zFract="0.6288087"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97995"
                           xFract="0.41936151"
                           y3="2.01302"
                           yFract="0.45504307"
                           z3="4.1212"
                           zFract="0.24473305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55506"
                           xFract="0.81007512"
                           y3="2.74173"
                           yFract="0.61976819"
                           z3="6.39527"
                           zFract="0.37977626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08203"
                           xFract="0.88392119"
                           y3="4.2144"
                           yFract="0.95266491"
                           z3="0.03349"
                           zFract="0.00198877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.97432"
                           xFract="0.56671557"
                           y3="3.3265"
                           yFract="0.75195501"
                           z3="2.00337"
                           zFract="0.11896798"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77526"
                           xFract="0.30102279"
                           y3="1.32054"
                           yFract="0.29850803"
                           z3="12.75883"
                           zFract="0.75766945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.6998"
                           xFract="0.07122577"
                           y3="3.57431"
                           yFract="0.80797183"
                           z3="14.87619"
                           zFract="0.88340661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.37527"
                           xFract="0.4831532"
                           y3="1.89271"
                           yFract="0.4278471"
                           z3="8.40882"
                           zFract="0.49934877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52702"
                           xFract="0.44483669"
                           y3="3.02291"
                           yFract="0.68332844"
                           z3="10.53541"
                           zFract="0.62563404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.778">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30092"
                           xFract="0.90998678"
                           y3="4.06589"
                           yFract="0.9190943"
                           z3="4.11336"
                           zFract="0.24426748"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29742"
                           xFract="0.31779183"
                           y3="0.5645"
                           yFract="0.12760542"
                           z3="6.18106"
                           zFract="0.36705563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69335"
                           xFract="0.34839365"
                           y3="1.88153"
                           yFract="0.42531971"
                           z3="16.71997"
                           zFract="0.99289751"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.25599"
                           xFract="0.07816289"
                           y3="1.13494"
                           yFract="0.25655295"
                           z3="2.05904"
                           zFract="0.12227388"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10165"
                           xFract="0.81827539"
                           y3="3.59961"
                           yFract="0.81369173"
                           z3="12.80348"
                           zFract="0.76032095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01866"
                           xFract="0.53635544"
                           y3="1.24904"
                           yFract="0.28234574"
                           z3="14.79933"
                           zFract="0.87884236"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42624"
                           xFract="0.00652702"
                           y3="4.26011"
                           yFract="0.96299665"
                           z3="8.39217"
                           zFract="0.49836003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43661"
                           xFract="0.96555958"
                           y3="0.85846"
                           yFract="0.19405573"
                           z3="10.54627"
                           zFract="0.62627895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56188"
                           xFract="0.921476"
                           y3="1.9835"
                           yFract="0.44837065"
                           z3="4.34478"
                           zFract="0.25801011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17005"
                           xFract="0.36149098"
                           y3="2.90379"
                           yFract="0.65640131"
                           z3="6.2974"
                           zFract="0.37396435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50658"
                           xFract="0.37769935"
                           y3="4.21915"
                           yFract="0.95373808"
                           z3="16.76432"
                           zFract="0.99553119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.46675"
                           xFract="0.11583492"
                           y3="3.56534"
                           yFract="0.80594422"
                           z3="1.99236"
                           zFract="0.11831416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20955"
                           xFract="0.75881907"
                           y3="1.15463"
                           yFract="0.26100464"
                           z3="12.78375"
                           zFract="0.7591493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77278"
                           xFract="0.54658165"
                           y3="3.49744"
                           yFract="0.79059593"
                           z3="14.85522"
                           zFract="0.88216133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03471"
                           xFract="0.02850535"
                           y3="2.04437"
                           yFract="0.46212929"
                           z3="8.34911"
                           zFract="0.49580295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0497"
                           xFract="0.92144212"
                           y3="2.87032"
                           yFract="0.64883605"
                           z3="10.59665"
                           zFract="0.62927071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.13064"
                           xFract="0.45673168"
                           y3="4.26725"
                           yFract="0.96461116"
                           z3="4.1880"
                           zFract="0.24869989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90344"
                           xFract="0.81881507"
                           y3="0.4836"
                           yFract="0.10931856"
                           z3="6.24786"
                           zFract="0.37102247"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.32099"
                           xFract="0.87079636"
                           y3="1.95234"
                           yFract="0.44132688"
                           z3="0.05841"
                           zFract="0.00346862"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24361"
                           xFract="0.58203837"
                           y3="1.2636"
                           yFract="0.28563707"
                           z3="2.0343"
                           zFract="0.12080473"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52491"
                           xFract="0.27676359"
                           y3="3.35786"
                           yFract="0.7590436"
                           z3="12.57316"
                           zFract="0.74664364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48204"
                           xFract="0.05298324"
                           y3="1.30369"
                           yFract="0.29469881"
                           z3="14.71677"
                           zFract="0.87393962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.11067"
                           xFract="0.50495161"
                           y3="4.27592"
                           yFract="0.96657106"
                           z3="8.27582"
                           zFract="0.49145071"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82398"
                           xFract="0.44229087"
                           y3="0.75399"
                           yFract="0.17043972"
                           z3="10.59696"
                           zFract="0.62928912"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98297"
                           xFract="0.41909373"
                           y3="2.00542"
                           yFract="0.45332509"
                           z3="4.12372"
                           zFract="0.2448827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55165"
                           xFract="0.80906736"
                           y3="2.73872"
                           yFract="0.61908778"
                           z3="6.39766"
                           zFract="0.37991819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08016"
                           xFract="0.88423778"
                           y3="4.22044"
                           yFract="0.95403025"
                           z3="0.0308"
                           zFract="0.00182903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96716"
                           xFract="0.5661062"
                           y3="3.33351"
                           yFract="0.75353962"
                           z3="1.99303"
                           zFract="0.11835395"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7689"
                           xFract="0.29912783"
                           y3="1.31479"
                           yFract="0.29720824"
                           z3="12.75877"
                           zFract="0.75766589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.6924"
                           xFract="0.0733458"
                           y3="3.58025"
                           yFract="0.80931457"
                           z3="14.88404"
                           zFract="0.88387277"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.38336"
                           xFract="0.48469964"
                           y3="1.89238"
                           yFract="0.4277725"
                           z3="8.41738"
                           zFract="0.4998571"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52795"
                           xFract="0.44605067"
                           y3="3.03204"
                           yFract="0.68539228"
                           z3="10.53823"
                           zFract="0.6258015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.779">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30159"
                           xFract="0.90878764"
                           y3="4.05412"
                           yFract="0.91643369"
                           z3="4.11385"
                           zFract="0.24429658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28584"
                           xFract="0.31821035"
                           y3="0.58826"
                           yFract="0.13297636"
                           z3="6.18534"
                           zFract="0.36730979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69152"
                           xFract="0.34827501"
                           y3="1.88365"
                           yFract="0.42579894"
                           z3="16.72716"
                           zFract="0.99332448"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26174"
                           xFract="0.07615451"
                           y3="1.12713"
                           yFract="0.2547875"
                           z3="2.05747"
                           zFract="0.12218065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11145"
                           xFract="0.82028769"
                           y3="3.60044"
                           yFract="0.81387936"
                           z3="12.8007"
                           zFract="0.76015586"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01425"
                           xFract="0.53526268"
                           y3="1.24701"
                           yFract="0.28188686"
                           z3="14.80004"
                           zFract="0.87888452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42335"
                           xFract="0.00841291"
                           y3="4.27179"
                           yFract="0.96563692"
                           z3="8.37316"
                           zFract="0.49723114"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41969"
                           xFract="0.96171376"
                           y3="0.85374"
                           yFract="0.19298877"
                           z3="10.53951"
                           zFract="0.62587751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55192"
                           xFract="0.92109158"
                           y3="1.99735"
                           yFract="0.45150143"
                           z3="4.3575"
                           zFract="0.25876547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17092"
                           xFract="0.36123971"
                           y3="2.90006"
                           yFract="0.65555814"
                           z3="6.28603"
                           zFract="0.37328916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50768"
                           xFract="0.37732804"
                           y3="4.21777"
                           yFract="0.95342613"
                           z3="16.76064"
                           zFract="0.99531265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.47325"
                           xFract="0.11406853"
                           y3="3.56097"
                           yFract="0.80495638"
                           z3="1.99115"
                           zFract="0.11824231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22687"
                           xFract="0.76220972"
                           y3="1.15463"
                           yFract="0.26100464"
                           z3="12.77574"
                           zFract="0.75867364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76876"
                           xFract="0.54564661"
                           y3="3.49613"
                           yFract="0.7902998"
                           z3="14.86194"
                           zFract="0.88256039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03964"
                           xFract="0.02806693"
                           y3="2.04903"
                           yFract="0.46318268"
                           z3="8.35541"
                           zFract="0.49617707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05161"
                           xFract="0.92110058"
                           y3="2.86399"
                           yFract="0.64740516"
                           z3="10.58526"
                           zFract="0.62859433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.14513"
                           xFract="0.45230478"
                           y3="4.25318"
                           yFract="0.96143063"
                           z3="4.17038"
                           zFract="0.24765355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90761"
                           xFract="0.819758"
                           y3="0.48472"
                           yFract="0.10957174"
                           z3="6.25331"
                           zFract="0.37134612"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3298"
                           xFract="0.87336083"
                           y3="1.95977"
                           yFract="0.44300643"
                           z3="0.07343"
                           zFract="0.00436056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24282"
                           xFract="0.58043361"
                           y3="1.25077"
                           yFract="0.28273685"
                           z3="2.04434"
                           zFract="0.12140094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51431"
                           xFract="0.27858326"
                           y3="3.3556"
                           yFract="0.75853273"
                           z3="12.56094"
                           zFract="0.74591797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47321"
                           xFract="0.05357368"
                           y3="1.29362"
                           yFract="0.29242249"
                           z3="14.72709"
                           zFract="0.87455247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.12581"
                           xFract="0.50855747"
                           y3="4.2816"
                           yFract="0.96785503"
                           z3="8.27654"
                           zFract="0.49149346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82373"
                           xFract="0.442364"
                           y3="0.75507"
                           yFract="0.17068386"
                           z3="10.60487"
                           zFract="0.62975885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98601"
                           xFract="0.41875414"
                           y3="1.99715"
                           yFract="0.45145566"
                           z3="4.12634"
                           zFract="0.24503828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54916"
                           xFract="0.8082397"
                           y3="2.73571"
                           yFract="0.61840737"
                           z3="6.39996"
                           zFract="0.38005477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07781"
                           xFract="0.88437224"
                           y3="4.2257"
                           yFract="0.95521927"
                           z3="0.02775"
                           zFract="0.0016479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.96005"
                           xFract="0.56557896"
                           y3="3.34116"
                           yFract="0.7552689"
                           z3="1.98299"
                           zFract="0.11775774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76264"
                           xFract="0.29725245"
                           y3="1.30904"
                           yFract="0.29590845"
                           z3="12.75731"
                           zFract="0.75757919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68608"
                           xFract="0.07511199"
                           y3="3.58493"
                           yFract="0.81037249"
                           z3="14.89071"
                           zFract="0.88426886"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.39199"
                           xFract="0.48649081"
                           y3="1.89328"
                           yFract="0.42797595"
                           z3="8.42614"
                           zFract="0.5003773"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52967"
                           xFract="0.44740574"
                           y3="3.04105"
                           yFract="0.68742899"
                           z3="10.54016"
                           zFract="0.62591611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.780">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30282"
                           xFract="0.90780098"
                           y3="4.04326"
                           yFract="0.91397879"
                           z3="4.11439"
                           zFract="0.24432864"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27418"
                           xFract="0.31858043"
                           y3="0.61173"
                           yFract="0.13828175"
                           z3="6.18997"
                           zFract="0.36758474"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69051"
                           xFract="0.34844575"
                           y3="1.88691"
                           yFract="0.42653586"
                           z3="16.73546"
                           zFract="0.99381737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.26844"
                           xFract="0.07406075"
                           y3="1.12021"
                           yFract="0.25322323"
                           z3="2.05668"
                           zFract="0.12213374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12084"
                           xFract="0.82212592"
                           y3="3.60044"
                           yFract="0.81387936"
                           z3="12.79724"
                           zFract="0.75995039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01082"
                           xFract="0.53449061"
                           y3="1.24612"
                           yFract="0.28168567"
                           z3="14.80097"
                           zFract="0.87893975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.42062"
                           xFract="0.01016124"
                           y3="4.28253"
                           yFract="0.96806469"
                           z3="8.35462"
                           zFract="0.49613016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40287"
                           xFract="0.9577937"
                           y3="0.84819"
                           yFract="0.19173419"
                           z3="10.53306"
                           zFract="0.62549449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54284"
                           xFract="0.9208704"
                           y3="2.01112"
                           yFract="0.45461414"
                           z3="4.36899"
                           zFract="0.25944779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17021"
                           xFract="0.36052542"
                           y3="2.89497"
                           yFract="0.65440755"
                           z3="6.27445"
                           zFract="0.37260149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5078"
                           xFract="0.37715083"
                           y3="4.21641"
                           yFract="0.9531187"
                           z3="16.75842"
                           zFract="0.99518082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48038"
                           xFract="0.11200588"
                           y3="3.55507"
                           yFract="0.80362268"
                           z3="1.99106"
                           zFract="0.11823697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24435"
                           xFract="0.76569498"
                           y3="1.15519"
                           yFract="0.26113123"
                           z3="12.76654"
                           zFract="0.7581273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76541"
                           xFract="0.54484726"
                           y3="3.49486"
                           yFract="0.79001272"
                           z3="14.86764"
                           zFract="0.88289888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.04535"
                           xFract="0.02749276"
                           y3="2.05384"
                           yFract="0.46426998"
                           z3="8.36182"
                           zFract="0.49655772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0535"
                           xFract="0.92085346"
                           y3="2.85853"
                           yFract="0.64617093"
                           z3="10.57359"
                           zFract="0.62790132"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.16021"
                           xFract="0.44772057"
                           y3="4.23874"
                           yFract="0.95816647"
                           z3="4.1522"
                           zFract="0.24657395"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91211"
                           xFract="0.8209215"
                           y3="0.48722"
                           yFract="0.11013687"
                           z3="6.25883"
                           zFract="0.37167392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33858"
                           xFract="0.87596576"
                           y3="1.96761"
                           yFract="0.44477866"
                           z3="0.08761"
                           zFract="0.00520263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24259"
                           xFract="0.57895203"
                           y3="1.23806"
                           yFract="0.27986376"
                           z3="2.05511"
                           zFract="0.12204051"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50443"
                           xFract="0.28033431"
                           y3="3.35398"
                           yFract="0.75816653"
                           z3="12.55004"
                           zFract="0.74527068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46554"
                           xFract="0.05393364"
                           y3="1.28352"
                           yFract="0.29013939"
                           z3="14.73799"
                           zFract="0.87519975"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.14119"
                           xFract="0.51218771"
                           y3="4.28708"
                           yFract="0.96909378"
                           z3="8.27831"
                           zFract="0.49159857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82338"
                           xFract="0.44235764"
                           y3="0.75562"
                           yFract="0.17080818"
                           z3="10.61255"
                           zFract="0.63021491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98896"
                           xFract="0.41832685"
                           y3="1.98826"
                           yFract="0.44944608"
                           z3="4.12893"
                           zFract="0.24519209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54762"
                           xFract="0.80760932"
                           y3="2.7328"
                           yFract="0.61774957"
                           z3="6.40221"
                           zFract="0.38018838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0750"
                           xFract="0.88432058"
                           y3="4.23011"
                           yFract="0.95621615"
                           z3="0.02437"
                           zFract="0.00144719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.95307"
                           xFract="0.56512576"
                           y3="3.34924"
                           yFract="0.75709538"
                           z3="1.97337"
                           zFract="0.11718646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75665"
                           xFract="0.2954367"
                           y3="1.30335"
                           yFract="0.29462223"
                           z3="12.75451"
                           zFract="0.75741291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68093"
                           xFract="0.07648751"
                           y3="3.58818"
                           yFract="0.81110715"
                           z3="14.89606"
                           zFract="0.88458657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.40109"
                           xFract="0.4885198"
                           y3="1.89547"
                           yFract="0.428471"
                           z3="8.43508"
                           zFract="0.50090819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53223"
                           xFract="0.44889474"
                           y3="3.04979"
                           yFract="0.68940466"
                           z3="10.54105"
                           zFract="0.62596896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s10s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.781">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30446"
                           xFract="0.90701891"
                           y3="4.0335"
                           yFract="0.91177254"
                           z3="4.11501"
                           zFract="0.24436546"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26266"
                           xFract="0.31891011"
                           y3="0.6346"
                           yFract="0.14345151"
                           z3="6.19486"
                           zFract="0.36787513"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69044"
                           xFract="0.34892597"
                           y3="1.89128"
                           yFract="0.4275237"
                           z3="16.74484"
                           zFract="0.99437439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.27602"
                           xFract="0.07190436"
                           y3="1.11426"
                           yFract="0.25187824"
                           z3="2.05676"
                           zFract="0.12213849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12976"
                           xFract="0.82376816"
                           y3="3.59952"
                           yFract="0.81367139"
                           z3="12.79315"
                           zFract="0.75970751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00852"
                           xFract="0.53407539"
                           y3="1.24643"
                           yFract="0.28175575"
                           z3="14.80204"
                           zFract="0.87900329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41798"
                           xFract="0.01177892"
                           y3="4.29227"
                           yFract="0.97026642"
                           z3="8.3367"
                           zFract="0.495066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.38639"
                           xFract="0.95384753"
                           y3="0.84182"
                           yFract="0.19029425"
                           z3="10.5269"
                           zFract="0.62512868"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53476"
                           xFract="0.9207975"
                           y3="2.02447"
                           yFract="0.4576319"
                           z3="4.37917"
                           zFract="0.26005232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16786"
                           xFract="0.35936236"
                           y3="2.88875"
                           yFract="0.65300152"
                           z3="6.26282"
                           zFract="0.37191086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50694"
                           xFract="0.3771813"
                           y3="4.21519"
                           yFract="0.95284292"
                           z3="16.75778"
                           zFract="0.99514282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.48815"
                           xFract="0.10965066"
                           y3="3.54769"
                           yFract="0.80195443"
                           z3="1.99207"
                           zFract="0.11829694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26179"
                           xFract="0.7692391"
                           y3="1.15634"
                           yFract="0.26139119"
                           z3="12.75636"
                           zFract="0.75752278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76282"
                           xFract="0.54419781"
                           y3="3.4936"
                           yFract="0.78972789"
                           z3="14.87221"
                           zFract="0.88317026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05169"
                           xFract="0.02682013"
                           y3="2.05887"
                           yFract="0.465407"
                           z3="8.36825"
                           zFract="0.49693956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05535"
                           xFract="0.92070814"
                           y3="2.85404"
                           yFract="0.64515596"
                           z3="10.56171"
                           zFract="0.62719584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.17571"
                           xFract="0.44302926"
                           y3="4.22408"
                           yFract="0.95485257"
                           z3="4.13375"
                           zFract="0.24547832"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91678"
                           xFract="0.82227087"
                           y3="0.49107"
                           yFract="0.11100716"
                           z3="6.26428"
                           zFract="0.37199756"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34717"
                           xFract="0.87856514"
                           y3="1.97573"
                           yFract="0.44661419"
                           z3="0.10084"
                           zFract="0.00598828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24284"
                           xFract="0.57759833"
                           y3="1.22565"
                           yFract="0.27705848"
                           z3="2.0665"
                           zFract="0.12271689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49535"
                           xFract="0.28200675"
                           y3="3.35305"
                           yFract="0.75795631"
                           z3="12.54064"
                           zFract="0.74471247"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45915"
                           xFract="0.05404981"
                           y3="1.27348"
                           yFract="0.28786985"
                           z3="14.74933"
                           zFract="0.87587316"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.15668"
                           xFract="0.51580557"
                           y3="4.29226"
                           yFract="0.97026473"
                           z3="8.28109"
                           zFract="0.49176366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82285"
                           xFract="0.44225728"
                           y3="0.75565"
                           yFract="0.17081496"
                           z3="10.61994"
                           zFract="0.63065376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99175"
                           xFract="0.41780608"
                           y3="1.97882"
                           yFract="0.44731217"
                           z3="4.13138"
                           zFract="0.24533758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54704"
                           xFract="0.80718835"
                           y3="2.73008"
                           yFract="0.61713471"
                           z3="6.40448"
                           zFract="0.38032318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07176"
                           xFract="0.88408528"
                           y3="4.23364"
                           yFract="0.95701411"
                           z3="0.02065"
                           zFract="0.00122628"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.94626"
                           xFract="0.56473297"
                           y3="3.35756"
                           yFract="0.75897611"
                           z3="1.96426"
                           zFract="0.11664548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75107"
                           xFract="0.29371479"
                           y3="1.29778"
                           yFract="0.29336313"
                           z3="12.75044"
                           zFract="0.75717122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67705"
                           xFract="0.07743922"
                           y3="3.58988"
                           yFract="0.81149143"
                           z3="14.89995"
                           zFract="0.88481757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.41056"
                           xFract="0.49076928"
                           y3="1.89897"
                           yFract="0.42926218"
                           z3="8.44419"
                           zFract="0.50144918"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53563"
                           xFract="0.45049958"
                           y3="3.0581"
                           yFract="0.69128314"
                           z3="10.54082"
                           zFract="0.62595531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.782">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3063"
                           xFract="0.9064184"
                           y3="4.0250"
                           yFract="0.90985112"
                           z3="4.11569"
                           zFract="0.24440584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25151"
                           xFract="0.31921388"
                           y3="0.6566"
                           yFract="0.1484246"
                           z3="6.19993"
                           zFract="0.3681762"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69136"
                           xFract="0.34971754"
                           y3="1.89669"
                           yFract="0.42874663"
                           z3="16.75521"
                           zFract="0.9949902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.28436"
                           xFract="0.0697122"
                           y3="1.10931"
                           yFract="0.25075929"
                           z3="2.05773"
                           zFract="0.12219609"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13817"
                           xFract="0.8251998"
                           y3="3.59762"
                           yFract="0.8132419"
                           z3="12.7885"
                           zFract="0.75943137"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00743"
                           xFract="0.53403719"
                           y3="1.24798"
                           yFract="0.28210612"
                           z3="14.80314"
                           zFract="0.87906861"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41538"
                           xFract="0.01327575"
                           y3="4.30101"
                           yFract="0.97224209"
                           z3="8.31956"
                           zFract="0.49404816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.37046"
                           xFract="0.94992313"
                           y3="0.83469"
                           yFract="0.18868251"
                           z3="10.5210"
                           zFract="0.62477832"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52778"
                           xFract="0.92085744"
                           y3="2.03709"
                           yFract="0.46048465"
                           z3="4.38796"
                           zFract="0.2605743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16387"
                           xFract="0.35778104"
                           y3="2.88167"
                           yFract="0.65140108"
                           z3="6.25126"
                           zFract="0.37122438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50512"
                           xFract="0.37742569"
                           y3="4.2142"
                           yFract="0.95261913"
                           z3="16.7588"
                           zFract="0.99520339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.49654"
                           xFract="0.10701471"
                           y3="3.5389"
                           yFract="0.79996745"
                           z3="1.99414"
                           zFract="0.11841987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27897"
                           xFract="0.77279787"
                           y3="1.15807"
                           yFract="0.26178226"
                           z3="12.74542"
                           zFract="0.75687311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76103"
                           xFract="0.54370272"
                           y3="3.49232"
                           yFract="0.78943855"
                           z3="14.87555"
                           zFract="0.8833686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05851"
                           xFract="0.02608065"
                           y3="2.06414"
                           yFract="0.46659829"
                           z3="8.3746"
                           zFract="0.49731665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05711"
                           xFract="0.92066727"
                           y3="2.85063"
                           yFract="0.64438513"
                           z3="10.54969"
                           zFract="0.62648204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.19147"
                           xFract="0.43827802"
                           y3="4.20934"
                           yFract="0.9515206"
                           z3="4.11529"
                           zFract="0.24438209"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92148"
                           xFract="0.82376513"
                           y3="0.49615"
                           yFract="0.11215549"
                           z3="6.26951"
                           zFract="0.37230814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35543"
                           xFract="0.88112253"
                           y3="1.98405"
                           yFract="0.44849493"
                           z3="0.11307"
                           zFract="0.00671454"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24352"
                           xFract="0.57637741"
                           y3="1.21367"
                           yFract="0.27435041"
                           z3="2.07834"
                           zFract="0.12341999"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48715"
                           xFract="0.28359167"
                           y3="3.35287"
                           yFract="0.75791562"
                           z3="12.53287"
                           zFract="0.74425106"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45411"
                           xFract="0.05391525"
                           y3="1.26356"
                           yFract="0.28562744"
                           z3="14.76098"
                           zFract="0.87656499"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.17211"
                           xFract="0.51936762"
                           y3="4.29705"
                           yFract="0.97134751"
                           z3="8.2848"
                           zFract="0.49198397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82205"
                           xFract="0.44204528"
                           y3="0.75516"
                           yFract="0.1707042"
                           z3="10.62699"
                           zFract="0.63107242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9943"
                           xFract="0.4171852"
                           y3="1.96891"
                           yFract="0.44507201"
                           z3="4.13355"
                           zFract="0.24546644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54737"
                           xFract="0.80697717"
                           y3="2.72764"
                           yFract="0.61658315"
                           z3="6.40683"
                           zFract="0.38046274"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06815"
                           xFract="0.8836747"
                           y3="4.23626"
                           yFract="0.95760636"
                           z3="0.01663"
                           zFract="0.00098755"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.93969"
                           xFract="0.56439508"
                           y3="3.36595"
                           yFract="0.76087267"
                           z3="1.95576"
                           zFract="0.11614071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7460"
                           xFract="0.29210966"
                           y3="1.29236"
                           yFract="0.29213794"
                           z3="12.74521"
                           zFract="0.75686064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67447"
                           xFract="0.07794882"
                           y3="3.58992"
                           yFract="0.81150048"
                           z3="14.90232"
                           zFract="0.88495831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.42029"
                           xFract="0.49321659"
                           y3="1.90377"
                           yFract="0.43034722"
                           z3="8.45344"
                           zFract="0.50199848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53985"
                           xFract="0.45219939"
                           y3="3.06583"
                           yFract="0.6930305"
                           z3="10.53937"
                           zFract="0.6258692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s2s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.783">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30814"
                           xFract="0.905975"
                           y3="4.01789"
                           yFract="0.90824391"
                           z3="4.11646"
                           zFract="0.24445157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24094"
                           xFract="0.31950235"
                           y3="0.67746"
                           yFract="0.15314"
                           z3="6.20509"
                           zFract="0.36848262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69334"
                           xFract="0.35082512"
                           y3="1.90306"
                           yFract="0.43018656"
                           z3="16.76652"
                           zFract="0.99566183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.29337"
                           xFract="0.06750531"
                           y3="1.10539"
                           yFract="0.24987317"
                           z3="2.05964"
                           zFract="0.12230952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14604"
                           xFract="0.82640704"
                           y3="3.59467"
                           yFract="0.81257506"
                           z3="12.78333"
                           zFract="0.75912436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00762"
                           xFract="0.5343886"
                           y3="1.25076"
                           yFract="0.28273454"
                           z3="14.80422"
                           zFract="0.87913275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41275"
                           xFract="0.01466542"
                           y3="4.30875"
                           yFract="0.97399172"
                           z3="8.30332"
                           zFract="0.49308376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35528"
                           xFract="0.94606191"
                           y3="0.82682"
                           yFract="0.18690349"
                           z3="10.51531"
                           zFract="0.62444042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52197"
                           xFract="0.92103227"
                           y3="2.0487"
                           yFract="0.46310909"
                           z3="4.3953"
                           zFract="0.26101018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15825"
                           xFract="0.3558162"
                           y3="2.87402"
                           yFract="0.6496718"
                           z3="6.23992"
                           zFract="0.37055097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5024"
                           xFract="0.37788245"
                           y3="4.21353"
                           yFract="0.95246768"
                           z3="16.76153"
                           zFract="0.99536551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.50554"
                           xFract="0.10410901"
                           y3="3.52878"
                           yFract="0.79767983"
                           z3="1.99725"
                           zFract="0.11860455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29572"
                           xFract="0.77634028"
                           y3="1.1604"
                           yFract="0.26230896"
                           z3="12.73393"
                           zFract="0.75619079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76007"
                           xFract="0.54336447"
                           y3="3.49099"
                           yFract="0.7891379"
                           z3="14.87757"
                           zFract="0.88348856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.06562"
                           xFract="0.02531605"
                           y3="2.06969"
                           yFract="0.46785286"
                           z3="8.38078"
                           zFract="0.49768364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05876"
                           xFract="0.92073259"
                           y3="2.84835"
                           yFract="0.64386974"
                           z3="10.5376"
                           zFract="0.62576409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.20732"
                           xFract="0.43351255"
                           y3="4.19463"
                           yFract="0.9481954"
                           z3="4.09707"
                           zFract="0.24330011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92606"
                           xFract="0.82536362"
                           y3="0.50236"
                           yFract="0.11355926"
                           z3="6.2744"
                           zFract="0.37259852"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36324"
                           xFract="0.88360086"
                           y3="1.99245"
                           yFract="0.45039375"
                           z3="0.12422"
                           zFract="0.00737667"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24455"
                           xFract="0.57529169"
                           y3="1.20228"
                           yFract="0.2717757"
                           z3="2.09051"
                           zFract="0.1241427"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47988"
                           xFract="0.28508157"
                           y3="3.35346"
                           yFract="0.75804899"
                           z3="12.52681"
                           zFract="0.74389119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45046"
                           xFract="0.05353458"
                           y3="1.25387"
                           yFract="0.28343701"
                           z3="14.7728"
                           zFract="0.8772669"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.18737"
                           xFract="0.52284778"
                           y3="4.30141"
                           yFract="0.97233309"
                           z3="8.28936"
                           zFract="0.49225476"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8209"
                           xFract="0.44170826"
                           y3="0.75417"
                           yFract="0.17048041"
                           z3="10.63364"
                           zFract="0.63146732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99655"
                           xFract="0.41645925"
                           y3="1.95859"
                           yFract="0.44273918"
                           z3="4.13536"
                           zFract="0.24557392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54859"
                           xFract="0.80698091"
                           y3="2.72556"
                           yFract="0.61611297"
                           z3="6.40929"
                           zFract="0.38060882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06425"
                           xFract="0.88310788"
                           y3="4.2380"
                           yFract="0.95799968"
                           z3="0.01235"
                           zFract="0.00073339"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9334"
                           xFract="0.5641007"
                           y3="3.37424"
                           yFract="0.76274662"
                           z3="1.94797"
                           zFract="0.11567811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74155"
                           xFract="0.29065078"
                           y3="1.28716"
                           yFract="0.29096248"
                           z3="12.73896"
                           zFract="0.75648949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.6732"
                           xFract="0.07800982"
                           y3="3.58826"
                           yFract="0.81112523"
                           z3="14.90314"
                           zFract="0.88500701"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.43021"
                           xFract="0.49584577"
                           y3="1.90985"
                           yFract="0.4317216"
                           z3="8.46281"
                           zFract="0.50255491"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.54487"
                           xFract="0.45397556"
                           y3="3.07285"
                           yFract="0.69461737"
                           z3="10.53669"
                           zFract="0.62571005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.784">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3098"
                           xFract="0.90566816"
                           y3="4.0123"
                           yFract="0.90698029"
                           z3="4.11731"
                           zFract="0.24450204"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23113"
                           xFract="0.31978815"
                           y3="0.69698"
                           yFract="0.15755249"
                           z3="6.21028"
                           zFract="0.36879083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69641"
                           xFract="0.35224329"
                           y3="1.91029"
                           yFract="0.4318209"
                           z3="16.77867"
                           zFract="0.99638335"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.30293"
                           xFract="0.06530602"
                           y3="1.10249"
                           yFract="0.24921762"
                           z3="2.0625"
                           zFract="0.12247935"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.15332"
                           xFract="0.82737672"
                           y3="3.59064"
                           yFract="0.81166408"
                           z3="12.7777"
                           zFract="0.75879003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0091"
                           xFract="0.53512817"
                           y3="1.25474"
                           yFract="0.28363422"
                           z3="14.80522"
                           zFract="0.87919213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.41002"
                           xFract="0.01596391"
                           y3="4.31551"
                           yFract="0.97551982"
                           z3="8.28813"
                           zFract="0.49218172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.34103"
                           xFract="0.94230703"
                           y3="0.81828"
                           yFract="0.18497302"
                           z3="10.50978"
                           zFract="0.62411203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51741"
                           xFract="0.921306"
                           y3="2.05902"
                           yFract="0.46544192"
                           z3="4.40115"
                           zFract="0.26135758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15104"
                           xFract="0.35350731"
                           y3="2.86608"
                           yFract="0.64787696"
                           z3="6.22891"
                           zFract="0.36989715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49884"
                           xFract="0.37854885"
                           y3="4.21326"
                           yFract="0.95240664"
                           z3="16.76592"
                           zFract="0.9956262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.51515"
                           xFract="0.10094827"
                           y3="3.51746"
                           yFract="0.79512094"
                           z3="2.00133"
                           zFract="0.11884684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.31189"
                           xFract="0.77983583"
                           y3="1.16332"
                           yFract="0.26296903"
                           z3="12.72207"
                           zFract="0.7554865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.75993"
                           xFract="0.54317882"
                           y3="3.48959"
                           yFract="0.78882143"
                           z3="14.87824"
                           zFract="0.88352835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.07287"
                           xFract="0.02455683"
                           y3="2.07553"
                           yFract="0.46917299"
                           z3="8.38672"
                           zFract="0.49803638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0603"
                           xFract="0.920912"
                           y3="2.84727"
                           yFract="0.64362561"
                           z3="10.52554"
                           zFract="0.62504792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2231"
                           xFract="0.42877321"
                           y3="4.18003"
                           yFract="0.94489507"
                           z3="4.07931"
                           zFract="0.24224545"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93036"
                           xFract="0.82702032"
                           y3="0.50957"
                           yFract="0.11518908"
                           z3="6.27887"
                           zFract="0.37286397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37047"
                           xFract="0.88596452"
                           y3="2.00084"
                           yFract="0.45229031"
                           z3="0.13424"
                           zFract="0.0079717"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24586"
                           xFract="0.57433991"
                           y3="1.19159"
                           yFract="0.26935923"
                           z3="2.10285"
                           zFract="0.12487549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47354"
                           xFract="0.28647869"
                           y3="3.35484"
                           yFract="0.75836094"
                           z3="12.52253"
                           zFract="0.74363703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4482"
                           xFract="0.05291457"
                           y3="1.24447"
                           yFract="0.28131215"
                           z3="14.78465"
                           zFract="0.8779706"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.2023"
                           xFract="0.52620682"
                           y3="4.30527"
                           yFract="0.97320564"
                           z3="8.29472"
                           zFract="0.49257306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81936"
                           xFract="0.44124063"
                           y3="0.7527"
                           yFract="0.17014812"
                           z3="10.63985"
                           zFract="0.6318361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99845"
                           xFract="0.41563088"
                           y3="1.94797"
                           yFract="0.44033853"
                           z3="4.13671"
                           zFract="0.24565409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55062"
                           xFract="0.80719408"
                           y3="2.72393"
                           yFract="0.61574451"
                           z3="6.41191"
                           zFract="0.38076441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06014"
                           xFract="0.88240162"
                           y3="4.23887"
                           yFract="0.95819634"
                           z3="0.00786"
                           zFract="0.00046676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92743"
                           xFract="0.5638407"
                           y3="3.38228"
                           yFract="0.76456406"
                           z3="1.94097"
                           zFract="0.11526242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73778"
                           xFract="0.28935553"
                           y3="1.28223"
                           yFract="0.28984805"
                           z3="12.73182"
                           zFract="0.75606549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67319"
                           xFract="0.07763201"
                           y3="3.5849"
                           yFract="0.81036571"
                           z3="14.90241"
                           zFract="0.88496366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.44021"
                           xFract="0.49862624"
                           y3="1.91713"
                           yFract="0.43336725"
                           z3="8.47225"
                           zFract="0.50311549"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55063"
                           xFract="0.45580392"
                           y3="3.07905"
                           yFract="0.69601888"
                           z3="10.53276"
                           zFract="0.62547667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.785">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31108"
                           xFract="0.9054689"
                           y3="4.00832"
                           yFract="0.90608061"
                           z3="4.11828"
                           zFract="0.24455965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22226"
                           xFract="0.32008052"
                           y3="0.71493"
                           yFract="0.16161008"
                           z3="6.21548"
                           zFract="0.36909962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70057"
                           xFract="0.35395735"
                           y3="1.91825"
                           yFract="0.43362026"
                           z3="16.79154"
                           zFract="0.99714762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.31292"
                           xFract="0.06313897"
                           y3="1.10062"
                           yFract="0.24879491"
                           z3="2.0663"
                           zFract="0.12270501"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.15999"
                           xFract="0.82810265"
                           y3="3.58551"
                           yFract="0.81050444"
                           z3="12.77162"
                           zFract="0.75842897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01187"
                           xFract="0.536248"
                           y3="1.25985"
                           yFract="0.28478934"
                           z3="14.80608"
                           zFract="0.8792432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.40711"
                           xFract="0.01719139"
                           y3="4.32133"
                           yFract="0.97683543"
                           z3="8.27412"
                           zFract="0.49134975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.32785"
                           xFract="0.9386938"
                           y3="0.80914"
                           yFract="0.18290692"
                           z3="10.50435"
                           zFract="0.62378957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51414"
                           xFract="0.9216616"
                           y3="2.06783"
                           yFract="0.46743342"
                           z3="4.40547"
                           zFract="0.26161412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14231"
                           xFract="0.35089861"
                           y3="2.85812"
                           yFract="0.6460776"
                           z3="6.21834"
                           zFract="0.36926946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49455"
                           xFract="0.37940903"
                           y3="4.21344"
                           yFract="0.95244733"
                           z3="16.77189"
                           zFract="0.99598072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.52535"
                           xFract="0.09754995"
                           y3="3.50506"
                           yFract="0.79231792"
                           z3="2.00633"
                           zFract="0.11914376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32734"
                           xFract="0.78325485"
                           y3="1.16681"
                           yFract="0.26375795"
                           z3="12.71003"
                           zFract="0.75477152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76058"
                           xFract="0.54313766"
                           y3="3.4881"
                           yFract="0.78848462"
                           z3="14.87753"
                           zFract="0.88348618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.08011"
                           xFract="0.02383459"
                           y3="2.08168"
                           yFract="0.47056319"
                           z3="8.39232"
                           zFract="0.49836893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06171"
                           xFract="0.92120272"
                           y3="2.8474"
                           yFract="0.64365499"
                           z3="10.51358"
                           zFract="0.62433769"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.23867"
                           xFract="0.42409533"
                           y3="4.16561"
                           yFract="0.94163543"
                           z3="4.06223"
                           zFract="0.24123118"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93424"
                           xFract="0.82869426"
                           y3="0.51766"
                           yFract="0.11701783"
                           z3="6.28281"
                           zFract="0.37309794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37704"
                           xFract="0.88818541"
                           y3="2.00911"
                           yFract="0.45415974"
                           z3="0.14308"
                           zFract="0.00849665"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24735"
                           xFract="0.57351491"
                           y3="1.18171"
                           yFract="0.26712585"
                           z3="2.11521"
                           zFract="0.12560948"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46815"
                           xFract="0.28778139"
                           y3="3.35703"
                           yFract="0.75885599"
                           z3="12.52002"
                           zFract="0.74348798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44727"
                           xFract="0.05207715"
                           y3="1.23545"
                           yFract="0.27927318"
                           z3="14.79641"
                           zFract="0.87866896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.21678"
                           xFract="0.52941674"
                           y3="4.30859"
                           yFract="0.97395613"
                           z3="8.30077"
                           zFract="0.49293234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81738"
                           xFract="0.44063375"
                           y3="0.75076"
                           yFract="0.16970958"
                           z3="10.64555"
                           zFract="0.63217458"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99998"
                           xFract="0.41470407"
                           y3="1.93712"
                           yFract="0.43788589"
                           z3="4.13752"
                           zFract="0.24570219"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55339"
                           xFract="0.80761315"
                           y3="2.72284"
                           yFract="0.61549811"
                           z3="6.4147"
                           zFract="0.38093009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.05591"
                           xFract="0.88157805"
                           y3="4.23891"
                           yFract="0.95820539"
                           z3="0.0032"
                           zFract="0.00019003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.92182"
                           xFract="0.56360823"
                           y3="3.38994"
                           yFract="0.7662956"
                           z3="1.93483"
                           zFract="0.11489781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73475"
                           xFract="0.28823906"
                           y3="1.2776"
                           yFract="0.28880144"
                           z3="12.72398"
                           zFract="0.75559992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67436"
                           xFract="0.07683558"
                           y3="3.57988"
                           yFract="0.80923094"
                           z3="14.90021"
                           zFract="0.88483301"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.45021"
                           xFract="0.50153669"
                           y3="1.92556"
                           yFract="0.43527285"
                           z3="8.48174"
                           zFract="0.50367904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55706"
                           xFract="0.45765833"
                           y3="3.08432"
                           yFract="0.69721017"
                           z3="10.52763"
                           zFract="0.62517203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s6s13s21s22s24;s11s14s21s22;s2s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.786">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31182"
                           xFract="0.90535042"
                           y3="4.00599"
                           yFract="0.90555391"
                           z3="4.11936"
                           zFract="0.24462378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2145"
                           xFract="0.32039578"
                           y3="0.73116"
                           yFract="0.16527887"
                           z3="6.22064"
                           zFract="0.36940604"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70583"
                           xFract="0.35595457"
                           y3="1.92681"
                           yFract="0.43555525"
                           z3="16.80503"
                           zFract="0.99794871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.32322"
                           xFract="0.06102087"
                           y3="1.09972"
                           yFract="0.24859146"
                           z3="2.07103"
                           zFract="0.1229859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.16601"
                           xFract="0.82857362"
                           y3="3.57925"
                           yFract="0.80908937"
                           z3="12.76514"
                           zFract="0.75804417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01586"
                           xFract="0.53772307"
                           y3="1.26599"
                           yFract="0.28617728"
                           z3="14.80678"
                           zFract="0.87928477"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.40397"
                           xFract="0.01836444"
                           y3="4.32627"
                           yFract="0.97795212"
                           z3="8.2614"
                           zFract="0.49059439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.31588"
                           xFract="0.93525641"
                           y3="0.79946"
                           yFract="0.18071876"
                           z3="10.49896"
                           zFract="0.62346949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51217"
                           xFract="0.92207729"
                           y3="2.07492"
                           yFract="0.46903611"
                           z3="4.40824"
                           zFract="0.26177861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13213"
                           xFract="0.34803656"
                           y3="2.85043"
                           yFract="0.64433928"
                           z3="6.2083"
                           zFract="0.36867325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48966"
                           xFract="0.38044318"
                           y3="4.21412"
                           yFract="0.95260105"
                           z3="16.77933"
                           zFract="0.99642254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.53613"
                           xFract="0.09393072"
                           y3="3.49171"
                           yFract="0.78930015"
                           z3="2.0122"
                           zFract="0.11949234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34196"
                           xFract="0.78657243"
                           y3="1.17084"
                           yFract="0.26466893"
                           z3="12.69797"
                           zFract="0.75405535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76197"
                           xFract="0.54322781"
                           y3="3.48649"
                           yFract="0.78812068"
                           z3="14.87544"
                           zFract="0.88336207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.08715"
                           xFract="0.02318542"
                           y3="2.08813"
                           yFract="0.47202121"
                           z3="8.39753"
                           zFract="0.49867832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06299"
                           xFract="0.92160701"
                           y3="2.84876"
                           yFract="0.64396242"
                           z3="10.50183"
                           zFract="0.62363993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.25388"
                           xFract="0.41951279"
                           y3="4.15141"
                           yFract="0.93842552"
                           z3="4.04604"
                           zFract="0.24026975"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93755"
                           xFract="0.83034025"
                           y3="0.52649"
                           yFract="0.11901385"
                           z3="6.28617"
                           zFract="0.37329747"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38288"
                           xFract="0.89023853"
                           y3="2.01716"
                           yFract="0.45597944"
                           z3="0.1507"
                           zFract="0.00894916"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24896"
                           xFract="0.57281626"
                           y3="1.17274"
                           yFract="0.26509819"
                           z3="2.12742"
                           zFract="0.12633456"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46366"
                           xFract="0.28899606"
                           y3="3.3600"
                           yFract="0.75952736"
                           z3="12.51927"
                           zFract="0.74344344"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44762"
                           xFract="0.05104114"
                           y3="1.22689"
                           yFract="0.27733819"
                           z3="14.80796"
                           zFract="0.87935484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.23071"
                           xFract="0.53245569"
                           y3="4.31135"
                           yFract="0.97458003"
                           z3="8.30746"
                           zFract="0.49332961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81493"
                           xFract="0.43988287"
                           y3="0.74836"
                           yFract="0.16916706"
                           z3="10.65071"
                           zFract="0.63248101"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.0011"
                           xFract="0.41368119"
                           y3="1.92613"
                           yFract="0.4354016"
                           z3="4.13773"
                           zFract="0.24571466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5568"
                           xFract="0.8082242"
                           y3="2.72234"
                           yFract="0.61538509"
                           z3="6.41766"
                           zFract="0.38110587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.05166"
                           xFract="0.88066468"
                           y3="4.23819"
                           yFract="0.95804263"
                           z3="16.83802"
                           zFract="0.99990778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91659"
                           xFract="0.56339364"
                           y3="3.3971"
                           yFract="0.76791412"
                           z3="1.92965"
                           zFract="0.1145902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73249"
                           xFract="0.28731175"
                           y3="1.27331"
                           yFract="0.28783168"
                           z3="12.71559"
                           zFract="0.75510169"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67658"
                           xFract="0.07565389"
                           y3="3.57327"
                           yFract="0.80773675"
                           z3="14.89661"
                           zFract="0.88461923"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.46014"
                           xFract="0.50455324"
                           y3="1.93505"
                           yFract="0.43741807"
                           z3="8.49121"
                           zFract="0.50424141"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56405"
                           xFract="0.45950596"
                           y3="3.08856"
                           yFract="0.69816862"
                           z3="10.52138"
                           zFract="0.62480088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s14;s1s4s12s17s20s25;s6s13s21s22s24;s11s14s21s22;s2s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.787">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31185"
                           xFract="0.90528282"
                           y3="4.00534"
                           yFract="0.90540698"
                           z3="4.1206"
                           zFract="0.24469742"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2080"
                           xFract="0.32074861"
                           y3="0.74554"
                           yFract="0.16852947"
                           z3="6.22573"
                           zFract="0.36970831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71217"
                           xFract="0.35821521"
                           y3="1.93583"
                           yFract="0.43759422"
                           z3="16.81899"
                           zFract="0.99877771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.33371"
                           xFract="0.05897408"
                           y3="1.09978"
                           yFract="0.24860502"
                           z3="2.07665"
                           zFract="0.12331964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17135"
                           xFract="0.82878714"
                           y3="3.57189"
                           yFract="0.80742565"
                           z3="12.75827"
                           zFract="0.7576362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02102"
                           xFract="0.53953231"
                           y3="1.27306"
                           yFract="0.28777546"
                           z3="14.80731"
                           zFract="0.87931624"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.40052"
                           xFract="0.01950549"
                           y3="4.33039"
                           yFract="0.97888344"
                           z3="8.25008"
                           zFract="0.48992216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.30524"
                           xFract="0.93203192"
                           y3="0.78936"
                           yFract="0.17843565"
                           z3="10.49355"
                           zFract="0.62314823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51148"
                           xFract="0.92253221"
                           y3="2.08014"
                           yFract="0.47021609"
                           z3="4.40946"
                           zFract="0.26185106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1206"
                           xFract="0.34496674"
                           y3="2.84324"
                           yFract="0.64271398"
                           z3="6.19886"
                           zFract="0.36811266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48428"
                           xFract="0.38163315"
                           y3="4.21533"
                           yFract="0.95287457"
                           z3="16.78806"
                           zFract="0.99694096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5475"
                           xFract="0.0901067"
                           y3="3.47757"
                           yFract="0.7861038"
                           z3="2.01887"
                           zFract="0.11988843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35565"
                           xFract="0.78976897"
                           y3="1.17541"
                           yFract="0.26570198"
                           z3="12.68602"
                           zFract="0.75334571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76401"
                           xFract="0.54343276"
                           y3="3.48477"
                           yFract="0.78773187"
                           z3="14.87199"
                           zFract="0.8831572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09386"
                           xFract="0.0226325"
                           y3="2.09486"
                           yFract="0.47354253"
                           z3="8.40227"
                           zFract="0.4989598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06417"
                           xFract="0.92213075"
                           y3="2.85135"
                           yFract="0.64454789"
                           z3="10.49036"
                           zFract="0.62295879"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2686"
                           xFract="0.41505444"
                           y3="4.13746"
                           yFract="0.93527212"
                           z3="4.03092"
                           zFract="0.23937187"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94018"
                           xFract="0.83192094"
                           y3="0.53592"
                           yFract="0.1211455"
                           z3="6.28889"
                           zFract="0.373459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38794"
                           xFract="0.89210618"
                           y3="2.02492"
                           yFract="0.45773359"
                           z3="0.15705"
                           zFract="0.00932625"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25059"
                           xFract="0.57223228"
                           y3="1.16475"
                           yFract="0.26329205"
                           z3="2.13934"
                           zFract="0.12704241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46001"
                           xFract="0.29013557"
                           y3="3.36376"
                           yFract="0.76037731"
                           z3="12.52019"
                           zFract="0.74349807"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44915"
                           xFract="0.04983403"
                           y3="1.21886"
                           yFract="0.27552301"
                           z3="14.8192"
                           zFract="0.88002232"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.24398"
                           xFract="0.53530215"
                           y3="4.31355"
                           yFract="0.97507735"
                           z3="8.31469"
                           zFract="0.49375896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81201"
                           xFract="0.4389925"
                           y3="0.74554"
                           yFract="0.1685296"
                           z3="10.65525"
                           zFract="0.63275061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00182"
                           xFract="0.41257434"
                           y3="1.91509"
                           yFract="0.43290601"
                           z3="4.13729"
                           zFract="0.24568854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56076"
                           xFract="0.80901751"
                           y3="2.7225"
                           yFract="0.61542126"
                           z3="6.42079"
                           zFract="0.38129174"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0475"
                           xFract="0.87969093"
                           y3="4.23678"
                           yFract="0.9577239"
                           z3="16.83324"
                           zFract="0.99962393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.91177"
                           xFract="0.56319263"
                           y3="3.40367"
                           yFract="0.76939926"
                           z3="1.92549"
                           zFract="0.11434316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7310"
                           xFract="0.28657701"
                           y3="1.26939"
                           yFract="0.28694557"
                           z3="12.70681"
                           zFract="0.7545803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67972"
                           xFract="0.07412594"
                           y3="3.56519"
                           yFract="0.80591026"
                           z3="14.89174"
                           zFract="0.88433003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.46992"
                           xFract="0.5076478"
                           y3="1.94549"
                           yFract="0.43977803"
                           z3="8.50063"
                           zFract="0.50480081"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57147"
                           xFract="0.46131343"
                           y3="3.0917"
                           yFract="0.69887842"
                           z3="10.51415"
                           zFract="0.62437154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s14;s1s4s12s17s20s25;s6s13s21s22s24;s11s14s21s22;s2s15s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.788">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.31105"
                           xFract="0.90524376"
                           y3="4.00638"
                           yFract="0.90564207"
                           z3="4.12203"
                           zFract="0.24478234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20287"
                           xFract="0.32114698"
                           y3="0.75795"
                           yFract="0.17133474"
                           z3="6.23074"
                           zFract="0.37000582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71954"
                           xFract="0.36071252"
                           y3="1.94516"
                           yFract="0.43970327"
                           z3="16.83331"
                           zFract="0.99962808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.34428"
                           xFract="0.05701222"
                           y3="1.10073"
                           yFract="0.24881977"
                           z3="2.08311"
                           zFract="0.12370326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17598"
                           xFract="0.82873959"
                           y3="3.56345"
                           yFract="0.80551779"
                           z3="12.75103"
                           zFract="0.75720626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02724"
                           xFract="0.54163834"
                           y3="1.28092"
                           yFract="0.28955221"
                           z3="14.80764"
                           zFract="0.87933584"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39669"
                           xFract="0.02063843"
                           y3="4.33378"
                           yFract="0.97964975"
                           z3="8.24026"
                           zFract="0.48933901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.29601"
                           xFract="0.9290439"
                           y3="0.77891"
                           yFract="0.17607343"
                           z3="10.48807"
                           zFract="0.6228228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51203"
                           xFract="0.92300382"
                           y3="2.08336"
                           yFract="0.47094397"
                           z3="4.40913"
                           zFract="0.26183146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10782"
                           xFract="0.34173472"
                           y3="2.83678"
                           yFract="0.64125369"
                           z3="6.19011"
                           zFract="0.36759305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47856"
                           xFract="0.38295298"
                           y3="4.2171"
                           yFract="0.95327468"
                           z3="16.79789"
                           zFract="0.99752471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.55944"
                           xFract="0.08609876"
                           y3="3.46279"
                           yFract="0.78276279"
                           z3="2.02627"
                           zFract="0.12032787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36834"
                           xFract="0.79282739"
                           y3="1.18049"
                           yFract="0.26685032"
                           z3="12.67432"
                           zFract="0.75265092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76661"
                           xFract="0.54372926"
                           y3="3.48289"
                           yFract="0.7873069"
                           z3="14.86723"
                           zFract="0.88287453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10009"
                           xFract="0.02220293"
                           y3="2.10185"
                           yFract="0.47512262"
                           z3="8.40648"
                           zFract="0.49920981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06525"
                           xFract="0.92277054"
                           y3="2.85514"
                           yFract="0.64540462"
                           z3="10.47927"
                           zFract="0.62230022"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.2827"
                           xFract="0.41075023"
                           y3="4.1238"
                           yFract="0.93218427"
                           z3="4.01704"
                           zFract="0.23854762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94201"
                           xFract="0.83339701"
                           y3="0.54581"
                           yFract="0.12338113"
                           z3="6.29094"
                           zFract="0.37358073"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3922"
                           xFract="0.893772"
                           y3="2.03228"
                           yFract="0.45939732"
                           z3="0.1621"
                           zFract="0.00962613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25216"
                           xFract="0.57175524"
                           y3="1.15781"
                           yFract="0.26172326"
                           z3="2.15084"
                           zFract="0.12772533"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45715"
                           xFract="0.29120633"
                           y3="3.36828"
                           yFract="0.76139906"
                           z3="12.5227"
                           zFract="0.74364713"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45175"
                           xFract="0.04848526"
                           y3="1.21143"
                           yFract="0.27384346"
                           z3="14.83001"
                           zFract="0.88066426"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.25651"
                           xFract="0.53794044"
                           y3="4.31519"
                           yFract="0.97544807"
                           z3="8.32239"
                           zFract="0.49421622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80861"
                           xFract="0.43796183"
                           y3="0.74231"
                           yFract="0.16779946"
                           z3="10.65915"
                           zFract="0.63298221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00214"
                           xFract="0.41139484"
                           y3="1.9041"
                           yFract="0.43042172"
                           z3="4.1362"
                           zFract="0.24562381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56515"
                           xFract="0.80997412"
                           y3="2.72336"
                           yFract="0.61561566"
                           z3="6.42403"
                           zFract="0.38148414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04355"
                           xFract="0.87868709"
                           y3="4.23474"
                           yFract="0.95726276"
                           z3="16.82849"
                           zFract="0.99934185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.90737"
                           xFract="0.56299925"
                           y3="3.40958"
                           yFract="0.77073522"
                           z3="1.92243"
                           zFract="0.11416145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73029"
                           xFract="0.28604129"
                           y3="1.26588"
                           yFract="0.28615213"
                           z3="12.69782"
                           zFract="0.75404644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68363"
                           xFract="0.07229355"
                           y3="3.55575"
                           yFract="0.80377635"
                           z3="14.88572"
                           zFract="0.88397254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.47949"
                           xFract="0.51079506"
                           y3="1.95676"
                           yFract="0.44232561"
                           z3="8.50992"
                           zFract="0.50535248"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5792"
                           xFract="0.46304935"
                           y3="3.09367"
                           yFract="0.69932374"
                           z3="10.50607"
                           zFract="0.62389171"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8;s1s10s12;s9;;s4s19;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s14;s1s4s12s17s20s25;s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.789">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30929"
                           xFract="0.90520099"
                           y3="4.00905"
                           yFract="0.90624563"
                           z3="4.12367"
                           zFract="0.24487973"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19922"
                           xFract="0.32160677"
                           y3="0.76834"
                           yFract="0.1736834"
                           z3="6.23565"
                           zFract="0.3702974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72788"
                           xFract="0.36341667"
                           y3="1.95464"
                           yFract="0.44184622"
                           z3="0.00826"
                           zFract="0.00049051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.35481"
                           xFract="0.05515426"
                           y3="1.10253"
                           yFract="0.24922665"
                           z3="2.09036"
                           zFract="0.12413379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17988"
                           xFract="0.8284316"
                           y3="3.55397"
                           yFract="0.80337483"
                           z3="12.74341"
                           zFract="0.75675375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.03442"
                           xFract="0.54400578"
                           y3="1.28943"
                           yFract="0.2914759"
                           z3="14.80779"
                           zFract="0.87934475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.39245"
                           xFract="0.02177816"
                           y3="4.33652"
                           yFract="0.98026913"
                           z3="8.23201"
                           zFract="0.4888491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.28826"
                           xFract="0.92632074"
                           y3="0.76824"
                           yFract="0.17366148"
                           z3="10.48247"
                           zFract="0.62249025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51372"
                           xFract="0.92346238"
                           y3="2.08449"
                           yFract="0.47119941"
                           z3="4.40725"
                           zFract="0.26171982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09392"
                           xFract="0.33838856"
                           y3="2.83125"
                           yFract="0.64000363"
                           z3="6.18207"
                           zFract="0.36711561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47263"
                           xFract="0.38437947"
                           y3="4.21945"
                           yFract="0.9538059"
                           z3="16.80863"
                           zFract="0.99816249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.57194"
                           xFract="0.08192468"
                           y3="3.44751"
                           yFract="0.77930874"
                           z3="2.03433"
                           zFract="0.12080651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37996"
                           xFract="0.79572947"
                           y3="1.18604"
                           yFract="0.2681049"
                           z3="12.66299"
                           zFract="0.7519781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76966"
                           xFract="0.54409804"
                           y3="3.48087"
                           yFract="0.78685028"
                           z3="14.86121"
                           zFract="0.88251704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10568"
                           xFract="0.02192239"
                           y3="2.10905"
                           yFract="0.47675017"
                           z3="8.4101"
                           zFract="0.49942478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06625"
                           xFract="0.92352578"
                           y3="2.86009"
                           yFract="0.64652357"
                           z3="10.46866"
                           zFract="0.62167016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.29605"
                           xFract="0.40662675"
                           y3="4.11044"
                           yFract="0.92916424"
                           z3="4.00454"
                           zFract="0.23780532"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94296"
                           xFract="0.8347381"
                           y3="0.55603"
                           yFract="0.12569136"
                           z3="6.29231"
                           zFract="0.37366209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39566"
                           xFract="0.89522809"
                           y3="2.03917"
                           yFract="0.4609548"
                           z3="0.16582"
                           zFract="0.00984704"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25359"
                           xFract="0.57137511"
                           y3="1.15197"
                           yFract="0.26040313"
                           z3="2.16178"
                           zFract="0.12837499"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45498"
                           xFract="0.29222565"
                           y3="3.37354"
                           yFract="0.76258808"
                           z3="12.52668"
                           zFract="0.74388347"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45529"
                           xFract="0.04702707"
                           y3="1.20466"
                           yFract="0.2723131"
                           z3="14.84032"
                           zFract="0.88127651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.26821"
                           xFract="0.54035522"
                           y3="4.31629"
                           yFract="0.97569673"
                           z3="8.33047"
                           zFract="0.49469604"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80478"
                           xFract="0.4368029"
                           y3="0.73869"
                           yFract="0.16698116"
                           z3="10.66233"
                           zFract="0.63317105"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00206"
                           xFract="0.41015172"
                           y3="1.89324"
                           yFract="0.42796682"
                           z3="4.13446"
                           zFract="0.24552048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56988"
                           xFract="0.81107979"
                           y3="2.72495"
                           yFract="0.61597508"
                           z3="6.42734"
                           zFract="0.3816807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03991"
                           xFract="0.8776829"
                           y3="4.23216"
                           yFract="0.95667955"
                           z3="16.82386"
                           zFract="0.99906691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.9034"
                           xFract="0.56280979"
                           y3="3.41478"
                           yFract="0.77191068"
                           z3="1.92054"
                           zFract="0.11404921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73035"
                           xFract="0.28570379"
                           y3="1.26279"
                           yFract="0.28545364"
                           z3="12.68877"
                           zFract="0.75350902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68814"
                           xFract="0.07021032"
                           y3="3.54513"
                           yFract="0.8013757"
                           z3="14.87871"
                           zFract="0.88355626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.48879"
                           xFract="0.51396972"
                           y3="1.96874"
                           yFract="0.44503369"
                           z3="8.51903"
                           zFract="0.50589347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58706"
                           xFract="0.46467057"
                           y3="3.0944"
                           yFract="0.69948876"
                           z3="10.49736"
                           zFract="0.62337448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8;s1s10s12;s9;s3;s4s19;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14;s1s3s4s12s17s20s25;s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.790">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.3065"
                           xFract="0.90513403"
                           y3="4.01329"
                           yFract="0.90720408"
                           z3="4.12559"
                           zFract="0.24499374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19714"
                           xFract="0.32214108"
                           y3="0.77667"
                           yFract="0.17556639"
                           z3="6.24045"
                           zFract="0.37058244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73714"
                           xFract="0.36630206"
                           y3="1.96413"
                           yFract="0.44399144"
                           z3="0.02285"
                           zFract="0.00135692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.36521"
                           xFract="0.05341105"
                           y3="1.10512"
                           yFract="0.24981212"
                           z3="2.09833"
                           zFract="0.12460708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1830"
                           xFract="0.82785901"
                           y3="3.5435"
                           yFract="0.80100809"
                           z3="12.73542"
                           zFract="0.75627928"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04244"
                           xFract="0.5465953"
                           y3="1.29845"
                           yFract="0.29351487"
                           z3="14.80774"
                           zFract="0.87934178"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.38774"
                           xFract="0.02294886"
                           y3="4.33872"
                           yFract="0.98076644"
                           z3="8.22539"
                           zFract="0.48845597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.28204"
                           xFract="0.92388468"
                           y3="0.75746"
                           yFract="0.17122466"
                           z3="10.4767"
                           zFract="0.62214761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51644"
                           xFract="0.9238807"
                           y3="2.08348"
                           yFract="0.4709711"
                           z3="4.40384"
                           zFract="0.26151732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07901"
                           xFract="0.33496562"
                           y3="2.82679"
                           yFract="0.63899545"
                           z3="6.17479"
                           zFract="0.36668329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46663"
                           xFract="0.38588297"
                           y3="4.22236"
                           yFract="0.9544637"
                           z3="16.82004"
                           zFract="0.99884006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.5850"
                           xFract="0.07760141"
                           y3="3.43188"
                           yFract="0.77577558"
                           z3="2.04298"
                           zFract="0.12132018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39049"
                           xFract="0.79846902"
                           y3="1.19204"
                           yFract="0.2694612"
                           z3="12.65211"
                           zFract="0.751332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77305"
                           xFract="0.54451528"
                           y3="3.47869"
                           yFract="0.78635749"
                           z3="14.8540"
                           zFract="0.88208888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.1105"
                           xFract="0.02181179"
                           y3="2.11642"
                           yFract="0.47841616"
                           z3="8.41308"
                           zFract="0.49960174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06723"
                           xFract="0.92440256"
                           y3="2.86615"
                           yFract="0.64789343"
                           z3="10.45861"
                           zFract="0.62107335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.30856"
                           xFract="0.40270276"
                           y3="4.09739"
                           yFract="0.92621429"
                           z3="3.99357"
                           zFract="0.23715388"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94295"
                           xFract="0.83591613"
                           y3="0.56647"
                           yFract="0.12805132"
                           z3="6.29302"
                           zFract="0.37370425"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39833"
                           xFract="0.89646849"
                           y3="2.04552"
                           yFract="0.46239022"
                           z3="0.16817"
                           zFract="0.0099866"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25481"
                           xFract="0.5710816"
                           y3="1.14726"
                           yFract="0.25933844"
                           z3="2.17204"
                           zFract="0.12898427"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45341"
                           xFract="0.29320663"
                           y3="3.3795"
                           yFract="0.76393534"
                           z3="12.5320"
                           zFract="0.7441994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45962"
                           xFract="0.04549787"
                           y3="1.19863"
                           yFract="0.27095002"
                           z3="14.85004"
                           zFract="0.88185372"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.27904"
                           xFract="0.54254429"
                           y3="4.3169"
                           yFract="0.97583462"
                           z3="8.33885"
                           zFract="0.49519368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80055"
                           xFract="0.43552272"
                           y3="0.73469"
                           yFract="0.16607696"
                           z3="10.66474"
                           zFract="0.63331416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00159"
                           xFract="0.408856"
                           y3="1.88259"
                           yFract="0.42555939"
                           z3="4.13209"
                           zFract="0.24537974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57483"
                           xFract="0.81231444"
                           y3="2.7273"
                           yFract="0.6165063"
                           z3="6.43065"
                           zFract="0.38187726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03669"
                           xFract="0.87670781"
                           y3="4.22911"
                           yFract="0.95599009"
                           z3="16.81942"
                           zFract="0.99880324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89987"
                           xFract="0.56261944"
                           y3="3.41921"
                           yFract="0.77291208"
                           z3="1.9199"
                           zFract="0.11401121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73114"
                           xFract="0.28555893"
                           y3="1.26014"
                           yFract="0.28485461"
                           z3="12.67985"
                           zFract="0.75297931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.69311"
                           xFract="0.06791837"
                           y3="3.53346"
                           yFract="0.7987377"
                           z3="14.87084"
                           zFract="0.8830889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.49777"
                           xFract="0.51714502"
                           y3="1.98128"
                           yFract="0.44786836"
                           z3="8.52786"
                           zFract="0.50641783"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59488"
                           xFract="0.46613929"
                           y3="3.09385"
                           yFract="0.69936443"
                           z3="10.48821"
                           zFract="0.62283112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8;s1s10s12;s9;s3;s4s19;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14;s1s3s4s12s17s20;s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.791">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.30261"
                           xFract="0.90501675"
                           y3="4.01899"
                           yFract="0.90849256"
                           z3="4.12784"
                           zFract="0.24512736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19669"
                           xFract="0.32276278"
                           y3="0.78295"
                           yFract="0.17698599"
                           z3="6.24513"
                           zFract="0.37086036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74722"
                           xFract="0.36933103"
                           y3="1.97347"
                           yFract="0.44610274"
                           z3="0.03737"
                           zFract="0.00221918"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.37539"
                           xFract="0.0517934"
                           y3="1.10844"
                           yFract="0.2505626"
                           z3="2.10692"
                           zFract="0.12511719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18534"
                           xFract="0.82703201"
                           y3="3.53213"
                           yFract="0.79843791"
                           z3="12.72704"
                           zFract="0.75578164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05116"
                           xFract="0.54936028"
                           y3="1.30781"
                           yFract="0.2956307"
                           z3="14.80752"
                           zFract="0.87932871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.38253"
                           xFract="0.02416546"
                           y3="4.34046"
                           yFract="0.98115977"
                           z3="8.22046"
                           zFract="0.48816321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27738"
                           xFract="0.92175513"
                           y3="0.74669"
                           yFract="0.1687901"
                           z3="10.47073"
                           zFract="0.62179309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52005"
                           xFract="0.92422912"
                           y3="2.08031"
                           yFract="0.47025452"
                           z3="4.39894"
                           zFract="0.26122634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06324"
                           xFract="0.33150995"
                           y3="2.82353"
                           yFract="0.63825852"
                           z3="6.1683"
                           zFract="0.36629789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46069"
                           xFract="0.38743914"
                           y3="4.22584"
                           yFract="0.95525036"
                           z3="16.83194"
                           zFract="0.99954673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.59858"
                           xFract="0.07315373"
                           y3="3.41605"
                           yFract="0.77219721"
                           z3="2.05216"
                           zFract="0.12186532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39989"
                           xFract="0.8010337"
                           y3="1.19845"
                           yFract="0.27091018"
                           z3="12.64176"
                           zFract="0.75071738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.77665"
                           xFract="0.54495443"
                           y3="3.47634"
                           yFract="0.78582628"
                           z3="14.84568"
                           zFract="0.88159481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11443"
                           xFract="0.021889"
                           y3="2.12391"
                           yFract="0.48010927"
                           z3="8.41539"
                           zFract="0.49973892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06821"
                           xFract="0.92539576"
                           y3="2.87324"
                           yFract="0.64949612"
                           z3="10.44922"
                           zFract="0.62051574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.32012"
                           xFract="0.3990043"
                           y3="4.08469"
                           yFract="0.92334346"
                           z3="3.98422"
                           zFract="0.23659864"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94192"
                           xFract="0.83690351"
                           y3="0.57699"
                           yFract="0.13042937"
                           z3="6.29309"
                           zFract="0.37370841"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40024"
                           xFract="0.89749229"
                           y3="2.05127"
                           yFract="0.46369001"
                           z3="0.16914"
                           zFract="0.0100442"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25574"
                           xFract="0.57086129"
                           y3="1.1437"
                           yFract="0.2585337"
                           z3="2.18153"
                           zFract="0.12954782"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45234"
                           xFract="0.29416659"
                           y3="3.38614"
                           yFract="0.76543631"
                           z3="12.53853"
                           zFract="0.74458717"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4646"
                           xFract="0.04392845"
                           y3="1.19337"
                           yFract="0.269761"
                           z3="14.85909"
                           zFract="0.88239114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.28893"
                           xFract="0.54449736"
                           y3="4.31705"
                           yFract="0.97586853"
                           z3="8.34744"
                           zFract="0.49570378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79598"
                           xFract="0.43413641"
                           y3="0.73034"
                           yFract="0.16509364"
                           z3="10.66631"
                           zFract="0.63340739"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.00077"
                           xFract="0.40752566"
                           y3="1.87224"
                           yFract="0.42321978"
                           z3="4.12914"
                           zFract="0.24520456"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5799"
                           xFract="0.81365847"
                           y3="2.73041"
                           yFract="0.61720932"
                           z3="6.43386"
                           zFract="0.38206788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03397"
                           xFract="0.87578765"
                           y3="4.22568"
                           yFract="0.95521474"
                           z3="16.81525"
                           zFract="0.99855561"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89679"
                           xFract="0.56243129"
                           y3="3.42288"
                           yFract="0.77374168"
                           z3="1.92056"
                           zFract="0.1140504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73262"
                           xFract="0.28560001"
                           y3="1.25794"
                           yFract="0.2843573"
                           z3="12.6712"
                           zFract="0.75246564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.69837"
                           xFract="0.06547018"
                           y3="3.52091"
                           yFract="0.79590077"
                           z3="14.86225"
                           zFract="0.8825788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.50639"
                           xFract="0.52029958"
                           y3="1.99426"
                           yFract="0.45080249"
                           z3="8.53631"
                           zFract="0.50691963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6025"
                           xFract="0.4674174"
                           y3="3.09196"
                           yFract="0.6989372"
                           z3="10.47885"
                           zFract="0.62227528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8;s1s10s12;s9;s3;s4s19;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14;s1s3s4s12s17s20;s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.792">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2976"
                           xFract="0.90483166"
                           y3="4.02603"
                           yFract="0.91008395"
                           z3="4.13046"
                           zFract="0.24528294"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19789"
                           xFract="0.32348031"
                           y3="0.78722"
                           yFract="0.17795122"
                           z3="6.24967"
                           zFract="0.37112996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75805"
                           xFract="0.37247517"
                           y3="1.98253"
                           yFract="0.44815076"
                           z3="0.05168"
                           zFract="0.00306896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38525"
                           xFract="0.05031526"
                           y3="1.11244"
                           yFract="0.2514668"
                           z3="2.11606"
                           zFract="0.12565996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18686"
                           xFract="0.82594953"
                           y3="3.51992"
                           yFract="0.79567784"
                           z3="12.71828"
                           zFract="0.75526143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.06045"
                           xFract="0.55225719"
                           y3="1.31735"
                           yFract="0.29778721"
                           z3="14.80713"
                           zFract="0.87930555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37681"
                           xFract="0.02544234"
                           y3="4.34185"
                           yFract="0.98147398"
                           z3="8.21723"
                           zFract="0.4879714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27429"
                           xFract="0.91995102"
                           y3="0.73608"
                           yFract="0.16639171"
                           z3="10.46452"
                           zFract="0.62142431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52439"
                           xFract="0.92448084"
                           y3="2.07502"
                           yFract="0.46905872"
                           z3="4.39257"
                           zFract="0.26084806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04675"
                           xFract="0.328058"
                           y3="2.82155"
                           yFract="0.63781094"
                           z3="6.1626"
                           zFract="0.3659594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45493"
                           xFract="0.3890211"
                           y3="4.22986"
                           yFract="0.95615908"
                           z3="0.00455"
                           zFract="0.0002702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.61268"
                           xFract="0.06859635"
                           y3="3.40015"
                           yFract="0.76860301"
                           z3="2.06178"
                           zFract="0.1224366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40816"
                           xFract="0.80341673"
                           y3="1.20521"
                           yFract="0.27243828"
                           z3="12.6320"
                           zFract="0.75013779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78036"
                           xFract="0.54539702"
                           y3="3.47383"
                           yFract="0.78525889"
                           z3="14.83634"
                           zFract="0.88104016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11734"
                           xFract="0.02217153"
                           y3="2.13145"
                           yFract="0.48181369"
                           z3="8.41697"
                           zFract="0.49983275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06926"
                           xFract="0.92651229"
                           y3="2.8813"
                           yFract="0.65131808"
                           z3="10.44058"
                           zFract="0.62000266"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.33065"
                           xFract="0.39554817"
                           y3="4.07235"
                           yFract="0.920554"
                           z3="3.97661"
                           zFract="0.23614673"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93985"
                           xFract="0.83768391"
                           y3="0.58748"
                           yFract="0.13280063"
                           z3="6.29258"
                           zFract="0.37367812"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40146"
                           xFract="0.89830869"
                           y3="2.05638"
                           yFract="0.46484512"
                           z3="0.16873"
                           zFract="0.01001985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25632"
                           xFract="0.57070131"
                           y3="1.14128"
                           yFract="0.25798666"
                           z3="2.19015"
                           zFract="0.13005971"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45168"
                           xFract="0.29511749"
                           y3="3.39341"
                           yFract="0.76707969"
                           z3="12.54611"
                           zFract="0.7450373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47006"
                           xFract="0.04235774"
                           y3="1.18893"
                           yFract="0.26875733"
                           z3="14.86742"
                           zFract="0.88288581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29783"
                           xFract="0.54621141"
                           y3="4.3168"
                           yFract="0.97581202"
                           z3="8.35615"
                           zFract="0.49622102"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79113"
                           xFract="0.43265573"
                           y3="0.72564"
                           yFract="0.1640312"
                           z3="10.66699"
                           zFract="0.63344778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99961"
                           xFract="0.40617171"
                           y3="1.86227"
                           yFract="0.42096606"
                           z3="4.12567"
                           zFract="0.24499849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58499"
                           xFract="0.81509459"
                           y3="2.7343"
                           yFract="0.61808865"
                           z3="6.43687"
                           zFract="0.38224663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03186"
                           xFract="0.87495075"
                           y3="4.22193"
                           yFract="0.95436705"
                           z3="16.81143"
                           zFract="0.99832876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89414"
                           xFract="0.56223802"
                           y3="3.42576"
                           yFract="0.7743927"
                           z3="1.9226"
                           zFract="0.11417154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73474"
                           xFract="0.28581836"
                           y3="1.2562"
                           yFract="0.28396397"
                           z3="12.66296"
                           zFract="0.75197632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.70379"
                           xFract="0.06291042"
                           y3="3.50765"
                           yFract="0.79290335"
                           z3="14.85308"
                           zFract="0.88203425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.51462"
                           xFract="0.52340831"
                           y3="2.00751"
                           yFract="0.45379765"
                           z3="8.54429"
                           zFract="0.50739351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60973"
                           xFract="0.46846658"
                           y3="3.08872"
                           yFract="0.6982048"
                           z3="10.46952"
                           zFract="0.62172123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s4s19;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20;s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.793">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.29146"
                           xFract="0.90455647"
                           y3="4.03423"
                           yFract="0.91193756"
                           z3="4.13352"
                           zFract="0.24546466"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20076"
                           xFract="0.32430664"
                           y3="0.78956"
                           yFract="0.17848018"
                           z3="6.25407"
                           zFract="0.37139125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76953"
                           xFract="0.37569908"
                           y3="1.99117"
                           yFract="0.45010383"
                           z3="0.06565"
                           zFract="0.00389855"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39473"
                           xFract="0.04897933"
                           y3="1.11704"
                           yFract="0.25250663"
                           z3="2.12562"
                           zFract="0.12622767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18754"
                           xFract="0.82462011"
                           y3="3.50698"
                           yFract="0.79275275"
                           z3="12.70912"
                           zFract="0.75471748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07018"
                           xFract="0.55524477"
                           y3="1.32693"
                           yFract="0.29995277"
                           z3="14.80658"
                           zFract="0.87927289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.37056"
                           xFract="0.02679472"
                           y3="4.34299"
                           yFract="0.98173168"
                           z3="8.21574"
                           zFract="0.48788292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27276"
                           xFract="0.91848508"
                           y3="0.72576"
                           yFract="0.16405888"
                           z3="10.45809"
                           zFract="0.62104247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52927"
                           xFract="0.92460318"
                           y3="2.06765"
                           yFract="0.46739273"
                           z3="4.38479"
                           zFract="0.26038606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02973"
                           xFract="0.32465374"
                           y3="2.82091"
                           yFract="0.63766626"
                           z3="6.15771"
                           zFract="0.36566901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44948"
                           xFract="0.39060002"
                           y3="4.23439"
                           yFract="0.95718309"
                           z3="0.01682"
                           zFract="0.00099884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.62727"
                           xFract="0.06395322"
                           y3="3.38434"
                           yFract="0.76502916"
                           z3="2.07177"
                           zFract="0.12302984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41529"
                           xFract="0.80561275"
                           y3="1.21229"
                           yFract="0.27403872"
                           z3="12.62285"
                           zFract="0.74959443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78406"
                           xFract="0.54581958"
                           y3="3.47116"
                           yFract="0.78465534"
                           z3="14.82609"
                           zFract="0.88043147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11913"
                           xFract="0.02267106"
                           y3="2.13897"
                           yFract="0.48351358"
                           z3="8.41781"
                           zFract="0.49988263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07042"
                           xFract="0.92774982"
                           y3="2.89024"
                           yFract="0.65333897"
                           z3="10.43277"
                           zFract="0.61953887"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34009"
                           xFract="0.39235176"
                           y3="4.06042"
                           yFract="0.91785722"
                           z3="3.9708"
                           zFract="0.2358017"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93673"
                           xFract="0.83823955"
                           y3="0.5978"
                           yFract="0.13513346"
                           z3="6.29156"
                           zFract="0.37361755"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40203"
                           xFract="0.89891871"
                           y3="2.06079"
                           yFract="0.465842"
                           z3="0.16694"
                           zFract="0.00991355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25647"
                           xFract="0.57058375"
                           y3="1.13998"
                           yFract="0.2576928"
                           z3="2.19781"
                           zFract="0.13051459"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45134"
                           xFract="0.29607582"
                           y3="3.4013"
                           yFract="0.76886323"
                           z3="12.55459"
                           zFract="0.74554088"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47586"
                           xFract="0.04081768"
                           y3="1.18535"
                           yFract="0.26794807"
                           z3="14.87497"
                           zFract="0.88333416"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.30571"
                           xFract="0.54768848"
                           y3="4.31622"
                           yFract="0.97568091"
                           z3="8.36488"
                           zFract="0.49673944"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.78609"
                           xFract="0.43110056"
                           y3="0.72061"
                           yFract="0.16289417"
                           z3="10.66672"
                           zFract="0.63343174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99814"
                           xFract="0.40481133"
                           y3="1.85278"
                           yFract="0.41882084"
                           z3="4.12179"
                           zFract="0.24476808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58999"
                           xFract="0.81660011"
                           y3="2.73896"
                           yFract="0.61914204"
                           z3="6.43958"
                           zFract="0.38240756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03044"
                           xFract="0.87422066"
                           y3="4.21793"
                           yFract="0.95346285"
                           z3="16.8080"
                           zFract="0.99812508"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89193"
                           xFract="0.56204387"
                           y3="3.42787"
                           yFract="0.77486967"
                           z3="1.92607"
                           zFract="0.1143776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73744"
                           xFract="0.28620339"
                           y3="1.25493"
                           yFract="0.28367689"
                           z3="12.65527"
                           zFract="0.75151965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7092"
                           xFract="0.06029498"
                           y3="3.49388"
                           yFract="0.78979064"
                           z3="14.84345"
                           zFract="0.88146238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.52246"
                           xFract="0.52645651"
                           y3="2.0209"
                           yFract="0.45682446"
                           z3="8.55167"
                           zFract="0.50783176"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61639"
                           xFract="0.46924706"
                           y3="3.08409"
                           yFract="0.69715819"
                           z3="10.46046"
                           zFract="0.62118321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s4s19;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.794">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.28422"
                           xFract="0.9041801"
                           y3="4.04344"
                           yFract="0.91401947"
                           z3="4.13707"
                           zFract="0.24567547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20525"
                           xFract="0.32524326"
                           y3="0.79007"
                           yFract="0.17859546"
                           z3="6.2583"
                           zFract="0.37164244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78153"
                           xFract="0.37896151"
                           y3="1.99925"
                           yFract="0.45193032"
                           z3="0.07915"
                           zFract="0.00470024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.40373"
                           xFract="0.04779839"
                           y3="1.12218"
                           yFract="0.25366852"
                           z3="2.13551"
                           zFract="0.12681497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18736"
                           xFract="0.82305338"
                           y3="3.49343"
                           yFract="0.78968978"
                           z3="12.69955"
                           zFract="0.75414917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0802"
                           xFract="0.55827442"
                           y3="1.33638"
                           yFract="0.30208895"
                           z3="14.8059"
                           zFract="0.87923251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.3638"
                           xFract="0.02823112"
                           y3="4.34399"
                           yFract="0.98195773"
                           z3="8.21596"
                           zFract="0.48789598"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27277"
                           xFract="0.91736696"
                           y3="0.71585"
                           yFract="0.16181872"
                           z3="10.45142"
                           zFract="0.62064638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5345"
                           xFract="0.92456572"
                           y3="2.05826"
                           yFract="0.46527013"
                           z3="4.37565"
                           zFract="0.25984329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01236"
                           xFract="0.32133356"
                           y3="2.82162"
                           yFract="0.63782676"
                           z3="6.15364"
                           zFract="0.36542732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44442"
                           xFract="0.39215572"
                           y3="4.23939"
                           yFract="0.95831334"
                           z3="0.02903"
                           zFract="0.00172392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.64232"
                           xFract="0.05924263"
                           y3="3.36873"
                           yFract="0.76150052"
                           z3="2.08204"
                           zFract="0.12363972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42129"
                           xFract="0.80761694"
                           y3="1.21963"
                           yFract="0.27569792"
                           z3="12.61435"
                           zFract="0.74908966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.78765"
                           xFract="0.54620477"
                           y3="3.46835"
                           yFract="0.78402014"
                           z3="14.81504"
                           zFract="0.87977528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.1197"
                           xFract="0.02340038"
                           y3="2.14641"
                           yFract="0.48519539"
                           z3="8.41788"
                           zFract="0.49988679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07175"
                           xFract="0.92910654"
                           y3="2.89994"
                           yFract="0.65553165"
                           z3="10.42584"
                           zFract="0.61912734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.34839"
                           xFract="0.38943051"
                           y3="4.04895"
                           yFract="0.91526443"
                           z3="3.96684"
                           zFract="0.23556654"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93257"
                           xFract="0.83856333"
                           y3="0.60787"
                           yFract="0.13740978"
                           z3="6.29011"
                           zFract="0.37353144"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40204"
                           xFract="0.89933999"
                           y3="2.0645"
                           yFract="0.46668065"
                           z3="0.16381"
                           zFract="0.00972768"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25615"
                           xFract="0.57049398"
                           y3="1.13974"
                           yFract="0.25763854"
                           z3="2.20445"
                           zFract="0.1309089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45123"
                           xFract="0.29705241"
                           y3="3.40975"
                           yFract="0.77077335"
                           z3="12.56385"
                           zFract="0.74609077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48183"
                           xFract="0.03934379"
                           y3="1.18265"
                           yFract="0.26733774"
                           z3="14.8817"
                           zFract="0.88373381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.31255"
                           xFract="0.54893257"
                           y3="4.31538"
                           yFract="0.97549103"
                           z3="8.37355"
                           zFract="0.4972543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.78095"
                           xFract="0.42949078"
                           y3="0.71527"
                           yFract="0.16168706"
                           z3="10.66545"
                           zFract="0.63335632"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.9964"
                           xFract="0.40345912"
                           y3="1.84383"
                           yFract="0.4167977"
                           z3="4.11758"
                           zFract="0.24451808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.5948"
                           xFract="0.81815546"
                           y3="2.74439"
                           yFract="0.6203695"
                           z3="6.44187"
                           zFract="0.38254355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02976"
                           xFract="0.87361735"
                           y3="4.21377"
                           yFract="0.95252249"
                           z3="16.80505"
                           zFract="0.99794989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.89013"
                           xFract="0.56184407"
                           y3="3.42922"
                           yFract="0.77517483"
                           z3="1.93102"
                           zFract="0.11467155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74066"
                           xFract="0.2867422"
                           y3="1.25412"
                           yFract="0.28349379"
                           z3="12.64825"
                           zFract="0.75110278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7145"
                           xFract="0.05766038"
                           y3="3.47975"
                           yFract="0.78659656"
                           z3="14.83349"
                           zFract="0.88087092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.52988"
                           xFract="0.5294191"
                           y3="2.03426"
                           yFract="0.45984449"
                           z3="8.55831"
                           zFract="0.50822607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62231"
                           xFract="0.46972558"
                           y3="3.07807"
                           yFract="0.69579737"
                           z3="10.45192"
                           zFract="0.62067607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.795">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.27591"
                           xFract="0.9036858"
                           y3="4.05346"
                           yFract="0.91628449"
                           z3="4.14117"
                           zFract="0.24591894"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21132"
                           xFract="0.3262948"
                           y3="0.78886"
                           yFract="0.17832194"
                           z3="6.26234"
                           zFract="0.37188235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79395"
                           xFract="0.38222929"
                           y3="2.00665"
                           yFract="0.45360309"
                           z3="0.09204"
                           zFract="0.0054657"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4122"
                           xFract="0.04677434"
                           y3="1.12779"
                           yFract="0.25493666"
                           z3="2.14559"
                           zFract="0.12741356"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1863"
                           xFract="0.82125561"
                           y3="3.47936"
                           yFract="0.78650926"
                           z3="12.68958"
                           zFract="0.75355712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09039"
                           xFract="0.56130457"
                           y3="1.34554"
                           yFract="0.30415956"
                           z3="14.80509"
                           zFract="0.87918441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.35653"
                           xFract="0.0297617"
                           y3="4.34494"
                           yFract="0.98217248"
                           z3="8.2179"
                           zFract="0.48801119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27429"
                           xFract="0.91660435"
                           y3="0.70647"
                           yFract="0.15969837"
                           z3="10.44453"
                           zFract="0.62023723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.53989"
                           xFract="0.92434371"
                           y3="2.04696"
                           yFract="0.46271576"
                           z3="4.36522"
                           zFract="0.25922391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.00518"
                           xFract="0.31812815"
                           y3="2.82364"
                           yFract="0.63828337"
                           z3="6.15037"
                           zFract="0.36523313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43985"
                           xFract="0.39366296"
                           y3="4.24481"
                           yFract="0.95953853"
                           z3="0.04103"
                           zFract="0.00243652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.65778"
                           xFract="0.05449135"
                           y3="3.35347"
                           yFract="0.758051"
                           z3="2.09251"
                           zFract="0.12426147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42619"
                           xFract="0.8094284"
                           y3="1.22717"
                           yFract="0.27740234"
                           z3="12.6065"
                           zFract="0.7486235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79104"
                           xFract="0.54653386"
                           y3="3.46539"
                           yFract="0.78335103"
                           z3="14.80332"
                           zFract="0.8790793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11896"
                           xFract="0.02436694"
                           y3="2.15368"
                           yFract="0.48683877"
                           z3="8.41718"
                           zFract="0.49984522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0733"
                           xFract="0.93058204"
                           y3="2.91031"
                           yFract="0.65787579"
                           z3="10.41988"
                           zFract="0.61877341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.35553"
                           xFract="0.38679513"
                           y3="4.0380"
                           yFract="0.91278918"
                           z3="3.96477"
                           zFract="0.23544362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92741"
                           xFract="0.83864839"
                           y3="0.61756"
                           yFract="0.13960021"
                           z3="6.28832"
                           zFract="0.37342515"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40157"
                           xFract="0.89958593"
                           y3="2.06749"
                           yFract="0.46735654"
                           z3="0.15937"
                           zFract="0.00946402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25529"
                           xFract="0.57041152"
                           y3="1.1405"
                           yFract="0.25781034"
                           z3="2.2100"
                           zFract="0.13123848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45127"
                           xFract="0.29806068"
                           y3="3.41874"
                           yFract="0.77280553"
                           z3="12.57371"
                           zFract="0.7466763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48783"
                           xFract="0.0379635"
                           y3="1.18083"
                           yFract="0.26692633"
                           z3="14.88757"
                           zFract="0.8840824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.31833"
                           xFract="0.54994768"
                           y3="4.31435"
                           yFract="0.9752582"
                           z3="8.38204"
                           zFract="0.49775847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.7758"
                           xFract="0.42784626"
                           y3="0.70964"
                           yFract="0.1604144"
                           z3="10.66312"
                           zFract="0.63321796"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99442"
                           xFract="0.40213114"
                           y3="1.83551"
                           yFract="0.41491696"
                           z3="4.11317"
                           zFract="0.24425619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59931"
                           xFract="0.81973573"
                           y3="2.75056"
                           yFract="0.62176422"
                           z3="6.44362"
                           zFract="0.38264747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02989"
                           xFract="0.87316019"
                           y3="4.2095"
                           yFract="0.95155725"
                           z3="16.80263"
                           zFract="0.99780618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88873"
                           xFract="0.56164347"
                           y3="3.42987"
                           yFract="0.77532176"
                           z3="1.93749"
                           zFract="0.11505577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74431"
                           xFract="0.28741831"
                           y3="1.25378"
                           yFract="0.28341693"
                           z3="12.64201"
                           zFract="0.75073222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71957"
                           xFract="0.05505272"
                           y3="3.46546"
                           yFract="0.7833663"
                           z3="14.8233"
                           zFract="0.88026579"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.5369"
                           xFract="0.53228304"
                           y3="2.04744"
                           yFract="0.46282383"
                           z3="8.56408"
                           zFract="0.50856872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62731"
                           xFract="0.46987028"
                           y3="3.07069"
                           yFract="0.69412913"
                           z3="10.44415"
                           zFract="0.62021466"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.796">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2666"
                           xFract="0.90306695"
                           y3="4.06411"
                           yFract="0.91869192"
                           z3="4.14587"
                           zFract="0.24619805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21888"
                           xFract="0.32745944"
                           y3="0.78607"
                           yFract="0.17769127"
                           z3="6.26616"
                           zFract="0.3721092"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80667"
                           xFract="0.38546877"
                           y3="2.01328"
                           yFract="0.4551018"
                           z3="0.10421"
                           zFract="0.0061884"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.42007"
                           xFract="0.04591408"
                           y3="1.13381"
                           yFract="0.25629748"
                           z3="2.15574"
                           zFract="0.12801631"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18435"
                           xFract="0.81924065"
                           y3="3.46491"
                           yFract="0.78324284"
                           z3="12.6792"
                           zFract="0.75294071"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10057"
                           xFract="0.56428077"
                           y3="1.35424"
                           yFract="0.3061262"
                           z3="14.80415"
                           zFract="0.87912859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.34878"
                           xFract="0.0313919"
                           y3="4.34594"
                           yFract="0.98239853"
                           z3="8.22149"
                           zFract="0.48822438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.27723"
                           xFract="0.91619093"
                           y3="0.69772"
                           yFract="0.15772044"
                           z3="10.43747"
                           zFract="0.61981798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54524"
                           xFract="0.92390816"
                           y3="2.03384"
                           yFract="0.45974999"
                           z3="4.35358"
                           zFract="0.25853269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.02268"
                           xFract="0.31507638"
                           y3="2.82695"
                           yFract="0.63903159"
                           z3="6.14791"
                           zFract="0.36508705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43583"
                           xFract="0.39510435"
                           y3="4.2506"
                           yFract="0.96084736"
                           z3="0.05267"
                           zFract="0.00312775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.6736"
                           xFract="0.04972271"
                           y3="3.33868"
                           yFract="0.75470771"
                           z3="2.10308"
                           zFract="0.12488915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43003"
                           xFract="0.8110493"
                           y3="1.23486"
                           yFract="0.27914066"
                           z3="12.5993"
                           zFract="0.74819594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79415"
                           xFract="0.5467957"
                           y3="3.46232"
                           yFract="0.78265706"
                           z3="14.79105"
                           zFract="0.87835066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11687"
                           xFract="0.02556952"
                           y3="2.1607"
                           yFract="0.48842565"
                           z3="8.41569"
                           zFract="0.49975674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07512"
                           xFract="0.93217031"
                           y3="2.92121"
                           yFract="0.66033973"
                           z3="10.41492"
                           zFract="0.61847887"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36149"
                           xFract="0.3844563"
                           y3="4.02763"
                           yFract="0.91044504"
                           z3="3.96458"
                           zFract="0.23543234"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92131"
                           xFract="0.83849632"
                           y3="0.62678"
                           yFract="0.14168438"
                           z3="6.2863"
                           zFract="0.37330519"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40073"
                           xFract="0.89967805"
                           y3="2.06976"
                           yFract="0.46786967"
                           z3="0.15368"
                           zFract="0.00912612"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25385"
                           xFract="0.57031724"
                           y3="1.14216"
                           yFract="0.25818558"
                           z3="2.21442"
                           zFract="0.13150096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45139"
                           xFract="0.29910866"
                           y3="3.42822"
                           yFract="0.77494849"
                           z3="12.58405"
                           zFract="0.74729033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49371"
                           xFract="0.03670729"
                           y3="1.1799"
                           yFract="0.2667161"
                           z3="14.89256"
                           zFract="0.88437872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32304"
                           xFract="0.55074314"
                           y3="4.31323"
                           yFract="0.97500503"
                           z3="8.39027"
                           zFract="0.4982472"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.77076"
                           xFract="0.42619163"
                           y3="0.70373"
                           yFract="0.15907845"
                           z3="10.6597"
                           zFract="0.63301487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.99224"
                           xFract="0.40084312"
                           y3="1.82789"
                           yFract="0.41319446"
                           z3="4.1087"
                           zFract="0.24399075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60342"
                           xFract="0.82132132"
                           y3="2.75747"
                           yFract="0.62332623"
                           z3="6.44473"
                           zFract="0.38271339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03086"
                           xFract="0.87286294"
                           y3="4.20519"
                           yFract="0.95058298"
                           z3="16.80077"
                           zFract="0.99769573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8877"
                           xFract="0.56143844"
                           y3="3.42984"
                           yFract="0.77531498"
                           z3="1.94549"
                           zFract="0.11553084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74831"
                           xFract="0.28821493"
                           y3="1.2539"
                           yFract="0.28344406"
                           z3="12.63662"
                           zFract="0.75041214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7243"
                           xFract="0.05251615"
                           y3="3.45121"
                           yFract="0.78014509"
                           z3="14.81299"
                           zFract="0.87965354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.54354"
                           xFract="0.53503642"
                           y3="2.0603"
                           yFract="0.46573083"
                           z3="8.56884"
                           zFract="0.50885139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63124"
                           xFract="0.46965293"
                           y3="3.06196"
                           yFract="0.69215571"
                           z3="10.43741"
                           zFract="0.61981441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.797">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.25636"
                           xFract="0.90231351"
                           y3="4.07518"
                           yFract="0.92119429"
                           z3="4.15118"
                           zFract="0.24651338"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22782"
                           xFract="0.32873374"
                           y3="0.78186"
                           yFract="0.1767396"
                           z3="6.26974"
                           zFract="0.37232179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81957"
                           xFract="0.38864516"
                           y3="2.01904"
                           yFract="0.45640385"
                           z3="0.11558"
                           zFract="0.00686359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.42728"
                           xFract="0.04522033"
                           y3="1.14016"
                           yFract="0.25773289"
                           z3="2.16582"
                           zFract="0.1286149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.18151"
                           xFract="0.81702208"
                           y3="3.4502"
                           yFract="0.77991764"
                           z3="12.66843"
                           zFract="0.75230115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11062"
                           xFract="0.56716032"
                           y3="1.36231"
                           yFract="0.30795042"
                           z3="14.8031"
                           zFract="0.87906624"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.34059"
                           xFract="0.03312519"
                           y3="4.34709"
                           yFract="0.98265849"
                           z3="8.22668"
                           zFract="0.48853258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.28153"
                           xFract="0.91612738"
                           y3="0.68971"
                           yFract="0.15590978"
                           z3="10.43027"
                           zFract="0.61939041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55038"
                           xFract="0.92324162"
                           y3="2.01904"
                           yFract="0.45640445"
                           z3="4.34084"
                           zFract="0.25777613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03994"
                           xFract="0.31220835"
                           y3="2.83147"
                           yFract="0.64005333"
                           z3="6.14624"
                           zFract="0.36498788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43242"
                           xFract="0.39646023"
                           y3="4.25669"
                           yFract="0.962224"
                           z3="0.06386"
                           zFract="0.00379226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.68973"
                           xFract="0.04496458"
                           y3="3.32452"
                           yFract="0.75150685"
                           z3="2.11365"
                           zFract="0.12551684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43285"
                           xFract="0.81247956"
                           y3="1.24263"
                           yFract="0.28089707"
                           z3="12.59271"
                           zFract="0.7478046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.79692"
                           xFract="0.54697968"
                           y3="3.45915"
                           yFract="0.78194048"
                           z3="14.77836"
                           zFract="0.87759708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.11337"
                           xFract="0.0270131"
                           y3="2.16741"
                           yFract="0.48994244"
                           z3="8.41345"
                           zFract="0.49962372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07727"
                           xFract="0.93387065"
                           y3="2.93253"
                           yFract="0.66289862"
                           z3="10.41099"
                           zFract="0.61824549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36629"
                           xFract="0.38241802"
                           y3="4.01791"
                           yFract="0.90824784"
                           z3="3.96625"
                           zFract="0.23553151"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91435"
                           xFract="0.83811146"
                           y3="0.63543"
                           yFract="0.14363971"
                           z3="6.28417"
                           zFract="0.3731787"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39963"
                           xFract="0.8996379"
                           y3="2.07131"
                           yFract="0.46822005"
                           z3="0.14682"
                           zFract="0.00871875"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.25176"
                           xFract="0.57018274"
                           y3="1.14459"
                           yFract="0.25873488"
                           z3="2.21769"
                           zFract="0.13169515"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45155"
                           xFract="0.30020081"
                           y3="3.43816"
                           yFract="0.77719542"
                           z3="12.59472"
                           zFract="0.74792396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49931"
                           xFract="0.03560309"
                           y3="1.17983"
                           yFract="0.26670027"
                           z3="14.89663"
                           zFract="0.88462042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32668"
                           xFract="0.55132688"
                           y3="4.31209"
                           yFract="0.97474733"
                           z3="8.39813"
                           zFract="0.49871395"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.76591"
                           xFract="0.42454706"
                           y3="0.69758"
                           yFract="0.15768824"
                           z3="10.65516"
                           zFract="0.63274526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98991"
                           xFract="0.39961164"
                           y3="1.82103"
                           yFract="0.41164376"
                           z3="4.1043"
                           zFract="0.24372946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60703"
                           xFract="0.82288815"
                           y3="2.76508"
                           yFract="0.62504647"
                           z3="6.44509"
                           zFract="0.38273477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03272"
                           xFract="0.87274332"
                           y3="4.20091"
                           yFract="0.94961549"
                           z3="16.79952"
                           zFract="0.9976215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88701"
                           xFract="0.56123103"
                           y3="3.4292"
                           yFract="0.77517031"
                           z3="1.95502"
                           zFract="0.11609677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75258"
                           xFract="0.28911301"
                           y3="1.25445"
                           yFract="0.28356839"
                           z3="12.63217"
                           zFract="0.75014788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72861"
                           xFract="0.05008892"
                           y3="3.4372"
                           yFract="0.77697813"
                           z3="14.80266"
                           zFract="0.87904011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.54982"
                           xFract="0.53766733"
                           y3="2.0727"
                           yFract="0.46853385"
                           z3="8.57244"
                           zFract="0.50906517"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63397"
                           xFract="0.46905711"
                           y3="3.05196"
                           yFract="0.68989521"
                           z3="10.43192"
                           zFract="0.6194884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.798">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2453"
                           xFract="0.90142553"
                           y3="4.08648"
                           yFract="0.92374865"
                           z3="4.15714"
                           zFract="0.24686731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23803"
                           xFract="0.33011199"
                           y3="0.77637"
                           yFract="0.17549859"
                           z3="6.27306"
                           zFract="0.37251895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83252"
                           xFract="0.39172736"
                           y3="2.02388"
                           yFract="0.45749794"
                           z3="0.12604"
                           zFract="0.00748475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.43378"
                           xFract="0.04469382"
                           y3="1.14676"
                           yFract="0.25922482"
                           z3="2.17567"
                           zFract="0.12919983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17779"
                           xFract="0.8146188"
                           y3="3.43538"
                           yFract="0.77656758"
                           z3="12.65728"
                           zFract="0.75163902"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12037"
                           xFract="0.56989411"
                           y3="1.36961"
                           yFract="0.30960059"
                           z3="14.80193"
                           zFract="0.87899676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.33199"
                           xFract="0.03496362"
                           y3="4.34846"
                           yFract="0.98296818"
                           z3="8.2334"
                           zFract="0.48893164"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.28707"
                           xFract="0.91639701"
                           y3="0.6825"
                           yFract="0.15427996"
                           z3="10.42299"
                           zFract="0.6189581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55512"
                           xFract="0.92232611"
                           y3="2.00273"
                           yFract="0.45271758"
                           z3="4.32714"
                           zFract="0.25696257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05676"
                           xFract="0.30955305"
                           y3="2.83711"
                           yFract="0.64132825"
                           z3="6.14534"
                           zFract="0.36493443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42965"
                           xFract="0.39771456"
                           y3="4.26299"
                           yFract="0.96364812"
                           z3="0.07449"
                           zFract="0.00442351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70606"
                           xFract="0.04025095"
                           y3="3.3111"
                           yFract="0.74847325"
                           z3="2.12413"
                           zFract="0.12613918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43473"
                           xFract="0.8137292"
                           y3="1.25043"
                           yFract="0.28266026"
                           z3="12.58671"
                           zFract="0.74744829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7993"
                           xFract="0.5470794"
                           y3="3.45591"
                           yFract="0.78120808"
                           z3="14.76539"
                           zFract="0.87682687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10846"
                           xFract="0.02868862"
                           y3="2.17373"
                           yFract="0.49137108"
                           z3="8.41047"
                           zFract="0.49944675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0798"
                           xFract="0.93567476"
                           y3="2.94411"
                           yFract="0.66551628"
                           z3="10.40809"
                           zFract="0.61807328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36998"
                           xFract="0.38067955"
                           y3="4.00892"
                           yFract="0.90621565"
                           z3="3.96975"
                           zFract="0.23573935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90661"
                           xFract="0.83750271"
                           y3="0.64345"
                           yFract="0.14545263"
                           z3="6.28205"
                           zFract="0.37305281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39836"
                           xFract="0.89948648"
                           y3="2.07217"
                           yFract="0.46841445"
                           z3="0.13889"
                           zFract="0.00824783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24901"
                           xFract="0.56998911"
                           y3="1.14764"
                           yFract="0.25942434"
                           z3="2.21979"
                           zFract="0.13181985"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4517"
                           xFract="0.30134126"
                           y3="3.44851"
                           yFract="0.77953504"
                           z3="12.60557"
                           zFract="0.74856827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50451"
                           xFract="0.03466988"
                           y3="1.18058"
                           yFract="0.26686981"
                           z3="14.89978"
                           zFract="0.88480748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32929"
                           xFract="0.55171576"
                           y3="4.31101"
                           yFract="0.9745032"
                           z3="8.40554"
                           zFract="0.49915399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.76137"
                           xFract="0.42293945"
                           y3="0.69122"
                           yFract="0.15625056"
                           z3="10.64951"
                           zFract="0.63240974"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98747"
                           xFract="0.3984513"
                           y3="1.81499"
                           yFract="0.41027842"
                           z3="4.10012"
                           zFract="0.24348123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61003"
                           xFract="0.82441469"
                           y3="2.77339"
                           yFract="0.62692494"
                           z3="6.44462"
                           zFract="0.38270686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03547"
                           xFract="0.87280809"
                           y3="4.19672"
                           yFract="0.94866834"
                           z3="16.7989"
                           zFract="0.99758468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8866"
                           xFract="0.56101513"
                           y3="3.4280"
                           yFract="0.77489905"
                           z3="1.96606"
                           zFract="0.11675237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75704"
                           xFract="0.29009689"
                           y3="1.25543"
                           yFract="0.28378992"
                           z3="12.6287"
                           zFract="0.74994182"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73242"
                           xFract="0.04780704"
                           y3="3.42361"
                           yFract="0.77390611"
                           z3="14.79238"
                           zFract="0.87842964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.55579"
                           xFract="0.54016974"
                           y3="2.0845"
                           yFract="0.47120124"
                           z3="8.57475"
                           zFract="0.50920234"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63537"
                           xFract="0.46806191"
                           y3="3.04073"
                           yFract="0.68735667"
                           z3="10.42789"
                           zFract="0.61924908"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.799">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.23351"
                           xFract="0.90039917"
                           y3="4.09782"
                           yFract="0.92631205"
                           z3="4.16376"
                           zFract="0.24726043"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24936"
                           xFract="0.33158291"
                           y3="0.76976"
                           yFract="0.1740044"
                           z3="6.27609"
                           zFract="0.37269888"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84538"
                           xFract="0.39468117"
                           y3="2.02774"
                           yFract="0.45837049"
                           z3="0.13554"
                           zFract="0.0080489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.43952"
                           xFract="0.04433531"
                           y3="1.15353"
                           yFract="0.26075518"
                           z3="2.18514"
                           zFract="0.1297622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.17317"
                           xFract="0.81204273"
                           y3="3.42059"
                           yFract="0.77322431"
                           z3="12.64579"
                           zFract="0.75095669"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12967"
                           xFract="0.5724313"
                           y3="1.37595"
                           yFract="0.31103375"
                           z3="14.80066"
                           zFract="0.87892134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.32303"
                           xFract="0.03690755"
                           y3="4.35014"
                           yFract="0.98334794"
                           z3="8.24155"
                           zFract="0.48941562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.29373"
                           xFract="0.91698536"
                           y3="0.67617"
                           yFract="0.15284907"
                           z3="10.4157"
                           zFract="0.61852519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55932"
                           xFract="0.92115343"
                           y3="1.98508"
                           yFract="0.4487278"
                           z3="4.31261"
                           zFract="0.25609973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.07294"
                           xFract="0.30713719"
                           y3="2.84376"
                           yFract="0.64283148"
                           z3="6.1452"
                           zFract="0.36492612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42753"
                           xFract="0.3988552"
                           y3="4.26941"
                           yFract="0.96509936"
                           z3="0.08449"
                           zFract="0.00501735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72252"
                           xFract="0.03561472"
                           y3="3.29859"
                           yFract="0.74564537"
                           z3="2.13444"
                           zFract="0.12675143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43573"
                           xFract="0.81479977"
                           y3="1.25817"
                           yFract="0.28440989"
                           z3="12.58127"
                           zFract="0.74712524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80128"
                           xFract="0.54709629"
                           y3="3.45263"
                           yFract="0.78046664"
                           z3="14.75229"
                           zFract="0.87604894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.10215"
                           xFract="0.03058397"
                           y3="2.17957"
                           yFract="0.49269121"
                           z3="8.40679"
                           zFract="0.49922822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08275"
                           xFract="0.93757127"
                           y3="2.95578"
                           yFract="0.66815428"
                           z3="10.40622"
                           zFract="0.61796223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37261"
                           xFract="0.37923676"
                           y3="4.00071"
                           yFract="0.90435978"
                           z3="3.97499"
                           zFract="0.23605052"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8982"
                           xFract="0.83668254"
                           y3="0.65076"
                           yFract="0.14710505"
                           z3="6.28004"
                           zFract="0.37293345"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39705"
                           xFract="0.8992515"
                           y3="2.07236"
                           yFract="0.4684574"
                           z3="0.13001"
                           zFract="0.0077205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24554"
                           xFract="0.56970766"
                           y3="1.15116"
                           yFract="0.26022003"
                           z3="2.22072"
                           zFract="0.13187508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45182"
                           xFract="0.30252939"
                           y3="3.45923"
                           yFract="0.78195829"
                           z3="12.61644"
                           zFract="0.74921378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50916"
                           xFract="0.03393138"
                           y3="1.1821"
                           yFract="0.2672134"
                           z3="14.90201"
                           zFract="0.8849399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33088"
                           xFract="0.55192191"
                           y3="4.31008"
                           yFract="0.97429297"
                           z3="8.41244"
                           zFract="0.49956374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.75724"
                           xFract="0.42139402"
                           y3="0.6847"
                           yFract="0.15477671"
                           z3="10.64273"
                           zFract="0.63200712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98498"
                           xFract="0.39738177"
                           y3="1.80984"
                           yFract="0.40911426"
                           z3="4.09632"
                           zFract="0.24325558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61232"
                           xFract="0.82587682"
                           y3="2.78236"
                           yFract="0.62895261"
                           z3="6.44325"
                           zFract="0.3826255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03909"
                           xFract="0.87305901"
                           y3="4.19267"
                           yFract="0.94775284"
                           z3="16.79892"
                           zFract="0.99758587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88641"
                           xFract="0.56078693"
                           y3="3.42631"
                           yFract="0.77451703"
                           z3="1.97856"
                           zFract="0.11749467"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7616"
                           xFract="0.29114442"
                           y3="1.2568"
                           yFract="0.28409961"
                           z3="12.62625"
                           zFract="0.74979633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73566"
                           xFract="0.04571022"
                           y3="3.41067"
                           yFract="0.77098103"
                           z3="14.78222"
                           zFract="0.8778263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.56149"
                           xFract="0.54253792"
                           y3="2.09558"
                           yFract="0.47370587"
                           z3="8.57564"
                           zFract="0.5092552"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63537"
                           xFract="0.46666605"
                           y3="3.02838"
                           yFract="0.68456496"
                           z3="10.42552"
                           zFract="0.61910834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.800">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.22113"
                           xFract="0.89923922"
                           y3="4.1090"
                           yFract="0.92883929"
                           z3="4.17103"
                           zFract="0.24769215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26166"
                           xFract="0.33313748"
                           y3="0.76221"
                           yFract="0.17229773"
                           z3="6.27881"
                           zFract="0.37286041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85803"
                           xFract="0.39748311"
                           y3="2.03062"
                           yFract="0.45902152"
                           z3="0.1440"
                           zFract="0.00855129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44448"
                           xFract="0.04413741"
                           y3="1.16037"
                           yFract="0.26230136"
                           z3="2.19405"
                           zFract="0.13029131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1677"
                           xFract="0.80932173"
                           y3="3.40599"
                           yFract="0.76992398"
                           z3="12.63397"
                           zFract="0.75025478"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13835"
                           xFract="0.57472279"
                           y3="1.38119"
                           yFract="0.31221825"
                           z3="14.79928"
                           zFract="0.87883939"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.31374"
                           xFract="0.03895678"
                           y3="4.35218"
                           yFract="0.98380909"
                           z3="8.2510"
                           zFract="0.4899768"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.30137"
                           xFract="0.91786953"
                           y3="0.67076"
                           yFract="0.15162614"
                           z3="10.40849"
                           zFract="0.61809703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56282"
                           xFract="0.9197126"
                           y3="1.96627"
                           yFract="0.44447581"
                           z3="4.29742"
                           zFract="0.25519768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08827"
                           xFract="0.3049872"
                           y3="2.85129"
                           yFract="0.64453363"
                           z3="6.14579"
                           zFract="0.36496116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42607"
                           xFract="0.39987003"
                           y3="4.27586"
                           yFract="0.96655738"
                           z3="0.0938"
                           zFract="0.00557021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73899"
                           xFract="0.03109407"
                           y3="3.28712"
                           yFract="0.74305257"
                           z3="2.14447"
                           zFract="0.12734705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43593"
                           xFract="0.81570244"
                           y3="1.26581"
                           yFract="0.28613691"
                           z3="12.57633"
                           zFract="0.74683189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80283"
                           xFract="0.547029"
                           y3="3.44935"
                           yFract="0.7797252"
                           z3="14.7392"
                           zFract="0.8752716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.09446"
                           xFract="0.03268843"
                           y3="2.18487"
                           yFract="0.49388927"
                           z3="8.40247"
                           zFract="0.49897168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08615"
                           xFract="0.9395457"
                           y3="2.96736"
                           yFract="0.67077194"
                           z3="10.40534"
                           zFract="0.61790997"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37429"
                           xFract="0.37807827"
                           y3="3.99337"
                           yFract="0.90270057"
                           z3="3.98191"
                           zFract="0.23646146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88922"
                           xFract="0.83566488"
                           y3="0.65731"
                           yFract="0.14858568"
                           z3="6.27827"
                           zFract="0.37282834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39581"
                           xFract="0.89896016"
                           y3="2.07193"
                           yFract="0.4683602"
                           z3="0.1203"
                           zFract="0.00714389"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.24132"
                           xFract="0.56931103"
                           y3="1.15496"
                           yFract="0.26107902"
                           z3="2.2205"
                           zFract="0.13186201"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4519"
                           xFract="0.30376153"
                           y3="3.47027"
                           yFract="0.78445388"
                           z3="12.62719"
                           zFract="0.74985215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51315"
                           xFract="0.03340232"
                           y3="1.18433"
                           yFract="0.2677175"
                           z3="14.9033"
                           zFract="0.88501651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33149"
                           xFract="0.55195769"
                           y3="4.30934"
                           yFract="0.9741257"
                           z3="8.41877"
                           zFract="0.49993964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.75363"
                           xFract="0.41993908"
                           y3="0.67808"
                           yFract="0.15328026"
                           z3="10.63487"
                           zFract="0.63154036"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98248"
                           xFract="0.396412"
                           y3="1.80559"
                           yFract="0.40815355"
                           z3="4.09305"
                           zFract="0.24306139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61381"
                           xFract="0.82725468"
                           y3="2.79197"
                           yFract="0.63112495"
                           z3="6.44092"
                           zFract="0.38248714"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04359"
                           xFract="0.87350594"
                           y3="4.18883"
                           yFract="0.94688481"
                           z3="16.79958"
                           zFract="0.99762506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88638"
                           xFract="0.56054483"
                           y3="3.42422"
                           yFract="0.77404458"
                           z3="1.99242"
                           zFract="0.11831773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76618"
                           xFract="0.29223769"
                           y3="1.25854"
                           yFract="0.28449294"
                           z3="12.62483"
                           zFract="0.74971201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73827"
                           xFract="0.04383167"
                           y3="3.39857"
                           yFract="0.76824583"
                           z3="14.77225"
                           zFract="0.87723424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.56697"
                           xFract="0.54477148"
                           y3="2.10585"
                           yFract="0.4760274"
                           z3="8.57504"
                           zFract="0.50921957"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6339"
                           xFract="0.464866"
                           y3="3.0150"
                           yFract="0.68154041"
                           z3="10.42493"
                           zFract="0.6190733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.801">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.2083"
                           xFract="0.89795162"
                           y3="4.11983"
                           yFract="0.9312874"
                           z3="4.17892"
                           zFract="0.24816069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27475"
                           xFract="0.33475741"
                           y3="0.75387"
                           yFract="0.17041248"
                           z3="6.28122"
                           zFract="0.37300352"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87033"
                           xFract="0.40010576"
                           y3="2.03252"
                           yFract="0.45945102"
                           z3="0.15138"
                           zFract="0.00898954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4486"
                           xFract="0.04410282"
                           y3="1.1672"
                           yFract="0.26384528"
                           z3="2.20221"
                           zFract="0.13077588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.16139"
                           xFract="0.80647471"
                           y3="3.39173"
                           yFract="0.7667005"
                           z3="12.62187"
                           zFract="0.74953623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14629"
                           xFract="0.57672701"
                           y3="1.38517"
                           yFract="0.31311793"
                           z3="14.7978"
                           zFract="0.8787515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.30417"
                           xFract="0.04110829"
                           y3="4.35464"
                           yFract="0.98436517"
                           z3="8.26163"
                           zFract="0.49060805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.30982"
                           xFract="0.91902078"
                           y3="0.66631"
                           yFract="0.15062022"
                           z3="10.40144"
                           zFract="0.61767837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5655"
                           xFract="0.91800613"
                           y3="1.94653"
                           yFract="0.44001358"
                           z3="4.28178"
                           zFract="0.25426892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.10259"
                           xFract="0.3031197"
                           y3="2.85957"
                           yFract="0.64640532"
                           z3="6.14706"
                           zFract="0.36503657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42523"
                           xFract="0.40075105"
                           y3="4.2822"
                           yFract="0.96799054"
                           z3="0.10239"
                           zFract="0.00608032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75536"
                           xFract="0.02672637"
                           y3="3.27683"
                           yFract="0.74072651"
                           z3="2.15417"
                           zFract="0.12792308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43542"
                           xFract="0.81644351"
                           y3="1.27325"
                           yFract="0.28781872"
                           z3="12.57186"
                           zFract="0.74656644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80399"
                           xFract="0.54688876"
                           y3="3.4461"
                           yFract="0.77899053"
                           z3="14.72629"
                           zFract="0.87450496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.08544"
                           xFract="0.03498771"
                           y3="2.18959"
                           yFract="0.49495623"
                           z3="8.39757"
                           zFract="0.4986807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09002"
                           xFract="0.94158275"
                           y3="2.97868"
                           yFract="0.67333082"
                           z3="10.40541"
                           zFract="0.61791413"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37512"
                           xFract="0.37719016"
                           y3="3.98695"
                           yFract="0.90124933"
                           z3="3.99038"
                           zFract="0.23696444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87977"
                           xFract="0.8344648"
                           y3="0.66306"
                           yFract="0.14988546"
                           z3="6.27684"
                           zFract="0.37274342"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39476"
                           xFract="0.89864045"
                           y3="2.07092"
                           yFract="0.46813189"
                           z3="0.10991"
                           zFract="0.00652689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23634"
                           xFract="0.56877691"
                           y3="1.15886"
                           yFract="0.26196061"
                           z3="2.21914"
                           zFract="0.13178125"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45195"
                           xFract="0.30503118"
                           y3="3.48159"
                           yFract="0.78701277"
                           z3="12.63767"
                           zFract="0.7504745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51636"
                           xFract="0.03309491"
                           y3="1.18717"
                           yFract="0.26835948"
                           z3="14.90367"
                           zFract="0.88503848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33119"
                           xFract="0.55184697"
                           y3="4.30888"
                           yFract="0.97402171"
                           z3="8.42447"
                           zFract="0.50027813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.75062"
                           xFract="0.41859934"
                           y3="0.67144"
                           yFract="0.15177929"
                           z3="10.62599"
                           zFract="0.63101303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.98003"
                           xFract="0.39556052"
                           y3="1.8023"
                           yFract="0.40740984"
                           z3="4.09045"
                           zFract="0.24290699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6144"
                           xFract="0.82852304"
                           y3="2.80217"
                           yFract="0.63343066"
                           z3="6.4376"
                           zFract="0.38228998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04891"
                           xFract="0.8741439"
                           y3="4.18526"
                           yFract="0.94607781"
                           z3="16.80089"
                           zFract="0.99770286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88643"
                           xFract="0.56027771"
                           y3="3.42177"
                           yFract="0.77349076"
                           z3="2.00755"
                           zFract="0.11921621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77069"
                           xFract="0.29335116"
                           y3="1.26058"
                           yFract="0.28495408"
                           z3="12.62442"
                           zFract="0.74968766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74023"
                           xFract="0.04219678"
                           y3="3.3875"
                           yFract="0.76574345"
                           z3="14.76251"
                           zFract="0.87665584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.57229"
                           xFract="0.54687426"
                           y3="2.11524"
                           yFract="0.47815001"
                           z3="8.57286"
                           zFract="0.50909011"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63096"
                           xFract="0.46267532"
                           y3="3.00071"
                           yFract="0.67831016"
                           z3="10.42625"
                           zFract="0.61915169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.802">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.19516"
                           xFract="0.8965423"
                           y3="4.13012"
                           yFract="0.93361345"
                           z3="4.18743"
                           zFract="0.24866605"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28847"
                           xFract="0.3364306"
                           y3="0.74491"
                           yFract="0.16838707"
                           z3="6.2833"
                           zFract="0.37312704"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88215"
                           xFract="0.40252595"
                           y3="2.03346"
                           yFract="0.4596635"
                           z3="0.15766"
                           zFract="0.00936247"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45186"
                           xFract="0.04422302"
                           y3="1.17391"
                           yFract="0.26536207"
                           z3="2.20944"
                           zFract="0.13120523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.15427"
                           xFract="0.80352564"
                           y3="3.37797"
                           yFract="0.76359006"
                           z3="12.60955"
                           zFract="0.74880462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15332"
                           xFract="0.57839484"
                           y3="1.38775"
                           yFract="0.31370114"
                           z3="14.79623"
                           zFract="0.87865827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.29437"
                           xFract="0.04335343"
                           y3="4.35753"
                           yFract="0.98501846"
                           z3="8.27328"
                           zFract="0.49129987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.31892"
                           xFract="0.92040779"
                           y3="0.66282"
                           yFract="0.14983131"
                           z3="10.39463"
                           zFract="0.61727397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56726"
                           xFract="0.91603932"
                           y3="1.92608"
                           yFract="0.43539087"
                           z3="4.26586"
                           zFract="0.25332353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.11572"
                           xFract="0.30155297"
                           y3="2.86845"
                           yFract="0.64841264"
                           z3="6.14899"
                           zFract="0.36515118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42498"
                           xFract="0.40149397"
                           y3="4.28834"
                           yFract="0.96937848"
                           z3="0.11021"
                           zFract="0.0065447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7715"
                           xFract="0.02255516"
                           y3="3.26788"
                           yFract="0.73870336"
                           z3="2.16346"
                           zFract="0.12847475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43428"
                           xFract="0.81703411"
                           y3="1.28045"
                           yFract="0.28944628"
                           z3="12.5678"
                           zFract="0.74632534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80476"
                           xFract="0.54668008"
                           y3="3.44292"
                           yFract="0.7782717"
                           z3="14.71371"
                           zFract="0.87375791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.07517"
                           xFract="0.03745822"
                           y3="2.19366"
                           yFract="0.49587626"
                           z3="8.39214"
                           zFract="0.49835824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09437"
                           xFract="0.94366178"
                           y3="2.98954"
                           yFract="0.67578572"
                           z3="10.40635"
                           zFract="0.61796995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37522"
                           xFract="0.3765546"
                           y3="3.9815"
                           yFract="0.90001736"
                           z3="4.00029"
                           zFract="0.23755294"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86998"
                           xFract="0.83310661"
                           y3="0.6680"
                           yFract="0.15100215"
                           z3="6.27586"
                           zFract="0.37268522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39399"
                           xFract="0.89831452"
                           y3="2.06937"
                           yFract="0.46778151"
                           z3="0.09899"
                           zFract="0.00587842"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.23057"
                           xFract="0.56807798"
                           y3="1.16267"
                           yFract="0.26282186"
                           z3="2.21668"
                           zFract="0.13163517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45197"
                           xFract="0.30633271"
                           y3="3.49314"
                           yFract="0.78962364"
                           z3="12.64773"
                           zFract="0.7510719"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51869"
                           xFract="0.0330208"
                           y3="1.19055"
                           yFract="0.26912352"
                           z3="14.90312"
                           zFract="0.88500582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33003"
                           xFract="0.5516018"
                           y3="4.30872"
                           yFract="0.97398554"
                           z3="8.42952"
                           zFract="0.50057802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74832"
                           xFract="0.41740425"
                           y3="0.66485"
                           yFract="0.15028962"
                           z3="10.61616"
                           zFract="0.63042929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97768"
                           xFract="0.39483713"
                           y3="1.79997"
                           yFract="0.40688315"
                           z3="4.08865"
                           zFract="0.2428001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6140"
                           xFract="0.82966202"
                           y3="2.81294"
                           yFract="0.63586522"
                           z3="6.43328"
                           zFract="0.38203344"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.05502"
                           xFract="0.87497157"
                           y3="4.1820"
                           yFract="0.94534089"
                           z3="16.80282"
                           zFract="0.99781747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88648"
                           xFract="0.5599812"
                           y3="3.41906"
                           yFract="0.77287817"
                           z3="2.02379"
                           zFract="0.1201806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77506"
                           xFract="0.29446887"
                           y3="1.2629"
                           yFract="0.28547852"
                           z3="12.62501"
                           zFract="0.7497227"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74152"
                           xFract="0.04083208"
                           y3="3.37766"
                           yFract="0.76351912"
                           z3="14.75307"
                           zFract="0.87609526"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.5775"
                           xFract="0.54885038"
                           y3="2.1237"
                           yFract="0.4800624"
                           z3="8.56908"
                           zFract="0.50886564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62654"
                           xFract="0.46010223"
                           y3="2.9856"
                           yFract="0.67489454"
                           z3="10.42949"
                           zFract="0.61934409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.803">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.18189"
                           xFract="0.89502728"
                           y3="4.1397"
                           yFract="0.93577901"
                           z3="4.19649"
                           zFract="0.24920406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30262"
                           xFract="0.33813484"
                           y3="0.73548"
                           yFract="0.16625542"
                           z3="6.28505"
                           zFract="0.37323096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89336"
                           xFract="0.40472499"
                           y3="2.0335"
                           yFract="0.45967255"
                           z3="0.16281"
                           zFract="0.0096683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45424"
                           xFract="0.04449403"
                           y3="1.18043"
                           yFract="0.26683591"
                           z3="2.21555"
                           zFract="0.13156806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1464"
                           xFract="0.80050435"
                           y3="3.36487"
                           yFract="0.7606288"
                           z3="12.59706"
                           zFract="0.74806292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15932"
                           xFract="0.57968923"
                           y3="1.38881"
                           yFract="0.31394076"
                           z3="14.79455"
                           zFract="0.87855851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.28438"
                           xFract="0.04568888"
                           y3="4.36089"
                           yFract="0.98577799"
                           z3="8.28579"
                           zFract="0.49204276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.32848"
                           xFract="0.9219956"
                           y3="0.66031"
                           yFract="0.14926393"
                           z3="10.38816"
                           zFract="0.61688975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56797"
                           xFract="0.91381609"
                           y3="1.90518"
                           yFract="0.43066642"
                           z3="4.24991"
                           zFract="0.25237635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1275"
                           xFract="0.30029799"
                           y3="2.87775"
                           yFract="0.6505149"
                           z3="6.15155"
                           zFract="0.36530321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42528"
                           xFract="0.40208965"
                           y3="4.29413"
                           yFract="0.97068731"
                           z3="0.11724"
                           zFract="0.00696217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78727"
                           xFract="0.01862252"
                           y3="3.2604"
                           yFract="0.73701251"
                           z3="2.17228"
                           zFract="0.12899852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43262"
                           xFract="0.81748676"
                           y3="1.28733"
                           yFract="0.2910015"
                           z3="12.56411"
                           zFract="0.74610621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80521"
                           xFract="0.54641892"
                           y3="3.43983"
                           yFract="0.7775732"
                           z3="14.70163"
                           zFract="0.87304055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.06373"
                           xFract="0.04008319"
                           y3="2.19707"
                           yFract="0.49664709"
                           z3="8.38629"
                           zFract="0.49801085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09916"
                           xFract="0.94575235"
                           y3="2.99974"
                           yFract="0.67809143"
                           z3="10.4081"
                           zFract="0.61807387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37475"
                           xFract="0.37614478"
                           y3="3.97706"
                           yFract="0.8990137"
                           z3="4.0115"
                           zFract="0.23821863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85998"
                           xFract="0.83161575"
                           y3="0.67213"
                           yFract="0.15193573"
                           z3="6.27543"
                           zFract="0.37265969"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39362"
                           xFract="0.89801151"
                           y3="2.06733"
                           yFract="0.46732037"
                           z3="0.08768"
                           zFract="0.00520678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.22401"
                           xFract="0.56719161"
                           y3="1.16619"
                           yFract="0.26361755"
                           z3="2.21314"
                           zFract="0.13142495"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4520"
                           xFract="0.30765375"
                           y3="3.50488"
                           yFract="0.79227747"
                           z3="12.65721"
                           zFract="0.75163486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52004"
                           xFract="0.03318601"
                           y3="1.19435"
                           yFract="0.26998251"
                           z3="14.90169"
                           zFract="0.8849209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32812"
                           xFract="0.55125049"
                           y3="4.30892"
                           yFract="0.97403075"
                           z3="8.43391"
                           zFract="0.50083871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74679"
                           xFract="0.41637798"
                           y3="0.65842"
                           yFract="0.14883612"
                           z3="10.60547"
                           zFract="0.62979448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97548"
                           xFract="0.39425273"
                           y3="1.79861"
                           yFract="0.40657572"
                           z3="4.0878"
                           zFract="0.24274962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61256"
                           xFract="0.83065617"
                           y3="2.82423"
                           yFract="0.63841732"
                           z3="6.42796"
                           zFract="0.38171752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06184"
                           xFract="0.87598004"
                           y3="4.17911"
                           yFract="0.94468761"
                           z3="16.80535"
                           zFract="0.99796771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88644"
                           xFract="0.55964446"
                           y3="3.41615"
                           yFract="0.77222036"
                           z3="2.04099"
                           zFract="0.12120201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77921"
                           xFract="0.29556499"
                           y3="1.26541"
                           yFract="0.2860459"
                           z3="12.62654"
                           zFract="0.74981355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74213"
                           xFract="0.0397576"
                           y3="3.36921"
                           yFract="0.761609"
                           z3="14.74397"
                           zFract="0.87555487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.58262"
                           xFract="0.55070152"
                           y3="2.13121"
                           yFract="0.48176003"
                           z3="8.56372"
                           zFract="0.50854734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62071"
                           xFract="0.45717626"
                           y3="2.96981"
                           yFract="0.67132522"
                           z3="10.43467"
                           zFract="0.6196517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s12s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.804">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.16864"
                           xFract="0.89341559"
                           y3="4.14839"
                           yFract="0.93774338"
                           z3="4.20608"
                           zFract="0.24977356"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31703"
                           xFract="0.33985721"
                           y3="0.72576"
                           yFract="0.16405822"
                           z3="6.28648"
                           zFract="0.37331588"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90384"
                           xFract="0.40668845"
                           y3="2.03272"
                           yFract="0.45949623"
                           z3="0.16684"
                           zFract="0.00990761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45572"
                           xFract="0.04490957"
                           y3="1.18667"
                           yFract="0.26824646"
                           z3="2.22037"
                           zFract="0.13185429"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13782"
                           xFract="0.797439"
                           y3="3.35261"
                           yFract="0.75785743"
                           z3="12.58447"
                           zFract="0.74731527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1642"
                           xFract="0.58058127"
                           y3="1.38825"
                           yFract="0.31381417"
                           z3="14.79278"
                           zFract="0.8784534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.27425"
                           xFract="0.04810147"
                           y3="4.36469"
                           yFract="0.98663698"
                           z3="8.29896"
                           zFract="0.49282485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.33831"
                           xFract="0.92374365"
                           y3="0.65875"
                           yFract="0.14891129"
                           z3="10.38214"
                           zFract="0.61653226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56757"
                           xFract="0.91135408"
                           y3="1.88409"
                           yFract="0.42589903"
                           z3="4.23415"
                           zFract="0.25144046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1378"
                           xFract="0.29935987"
                           y3="2.88729"
                           yFract="0.65267142"
                           z3="6.15472"
                           zFract="0.36549145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42605"
                           xFract="0.40254134"
                           y3="4.29946"
                           yFract="0.97189216"
                           z3="0.12347"
                           zFract="0.00733213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80252"
                           xFract="0.01496799"
                           y3="3.25448"
                           yFract="0.73567429"
                           z3="2.18057"
                           zFract="0.12949081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43054"
                           xFract="0.81781536"
                           y3="1.29384"
                           yFract="0.29247308"
                           z3="12.56073"
                           zFract="0.7459055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80539"
                           xFract="0.54611961"
                           y3="3.43687"
                           yFract="0.7769041"
                           z3="14.69018"
                           zFract="0.8723606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.05125"
                           xFract="0.0428315"
                           y3="2.19977"
                           yFract="0.49725743"
                           z3="8.38007"
                           zFract="0.49764148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10439"
                           xFract="0.94783073"
                           y3="3.00907"
                           yFract="0.68020048"
                           z3="10.41055"
                           zFract="0.61821936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37385"
                           xFract="0.37593555"
                           y3="3.97365"
                           yFract="0.89824287"
                           z3="4.02386"
                           zFract="0.23895262"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84987"
                           xFract="0.83001634"
                           y3="0.67549"
                           yFract="0.15269526"
                           z3="6.27563"
                           zFract="0.37267157"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39374"
                           xFract="0.8977547"
                           y3="2.06485"
                           yFract="0.46675976"
                           z3="0.07613"
                           zFract="0.0045209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.21666"
                           xFract="0.56609859"
                           y3="1.16925"
                           yFract="0.26430927"
                           z3="2.2086"
                           zFract="0.13115535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45207"
                           xFract="0.30898166"
                           y3="3.51675"
                           yFract="0.79496068"
                           z3="12.66598"
                           zFract="0.75215566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.52034"
                           xFract="0.03359408"
                           y3="1.19848"
                           yFract="0.2709161"
                           z3="14.8994"
                           zFract="0.88478491"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32555"
                           xFract="0.55081067"
                           y3="4.30948"
                           yFract="0.97415734"
                           z3="8.43764"
                           zFract="0.50106021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74612"
                           xFract="0.41554832"
                           y3="0.65224"
                           yFract="0.14743913"
                           z3="10.59405"
                           zFract="0.62911631"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97348"
                           xFract="0.39381486"
                           y3="1.7982"
                           yFract="0.40648304"
                           z3="4.08799"
                           zFract="0.24276091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.61002"
                           xFract="0.8314881"
                           y3="2.83599"
                           yFract="0.64107566"
                           z3="6.42167"
                           zFract="0.38134399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06932"
                           xFract="0.87716519"
                           y3="4.17664"
                           yFract="0.94412927"
                           z3="16.80845"
                           zFract="0.9981518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88623"
                           xFract="0.55925863"
                           y3="3.4131"
                           yFract="0.77153091"
                           z3="2.05896"
                           zFract="0.12226913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78308"
                           xFract="0.29662324"
                           y3="1.26807"
                           yFract="0.28664719"
                           z3="12.62894"
                           zFract="0.74995607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74207"
                           xFract="0.03898834"
                           y3="3.3623"
                           yFract="0.760047"
                           z3="14.73523"
                           zFract="0.87503585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.58771"
                           xFract="0.5524428"
                           y3="2.1378"
                           yFract="0.4832497"
                           z3="8.55681"
                           zFract="0.508137"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61355"
                           xFract="0.45392323"
                           y3="2.95343"
                           yFract="0.66762252"
                           z3="10.44169"
                           zFract="0.62006858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4s11;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.805">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1556"
                           xFract="0.89172746"
                           y3="4.15604"
                           yFract="0.93947266"
                           z3="4.21611"
                           zFract="0.25036918"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3315"
                           xFract="0.34157663"
                           y3="0.71591"
                           yFract="0.16183164"
                           z3="6.28762"
                           zFract="0.37338358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91349"
                           xFract="0.40840465"
                           y3="2.03119"
                           yFract="0.45915038"
                           z3="0.16976"
                           zFract="0.01008102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45628"
                           xFract="0.04546114"
                           y3="1.19252"
                           yFract="0.26956886"
                           z3="2.22371"
                           zFract="0.13205264"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12858"
                           xFract="0.79435295"
                           y3="3.34131"
                           yFract="0.75530306"
                           z3="12.57188"
                           zFract="0.74656763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16786"
                           xFract="0.5810446"
                           y3="1.38601"
                           yFract="0.31330782"
                           z3="14.79093"
                           zFract="0.87834354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.26402"
                           xFract="0.05058337"
                           y3="4.36893"
                           yFract="0.98759543"
                           z3="8.3126"
                           zFract="0.49363485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.34822"
                           xFract="0.92561361"
                           y3="0.65813"
                           yFract="0.14877114"
                           z3="10.37664"
                           zFract="0.61620565"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56595"
                           xFract="0.90866228"
                           y3="1.86308"
                           yFract="0.42114972"
                           z3="4.21882"
                           zFract="0.25053011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.1465"
                           xFract="0.29874063"
                           y3="2.89688"
                           yFract="0.65483923"
                           z3="6.15847"
                           zFract="0.36571414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42723"
                           xFract="0.40284494"
                           y3="4.30419"
                           yFract="0.97296137"
                           z3="0.12887"
                           zFract="0.00765281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81709"
                           xFract="0.01163648"
                           y3="3.25024"
                           yFract="0.73471583"
                           z3="2.18828"
                           zFract="0.12994866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42813"
                           xFract="0.81803189"
                           y3="1.29993"
                           yFract="0.29384973"
                           z3="12.55762"
                           zFract="0.74572081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80536"
                           xFract="0.54579613"
                           y3="3.43406"
                           yFract="0.7762689"
                           z3="14.67953"
                           zFract="0.87172817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.03785"
                           xFract="0.04567741"
                           y3="2.20174"
                           yFract="0.49770275"
                           z3="8.37359"
                           zFract="0.49725667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1100"
                           xFract="0.94986369"
                           y3="3.01734"
                           yFract="0.68206991"
                           z3="10.41362"
                           zFract="0.61840167"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37271"
                           xFract="0.37589198"
                           y3="3.97129"
                           yFract="0.89770939"
                           z3="4.03722"
                           zFract="0.23974599"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83978"
                           xFract="0.82833833"
                           y3="0.67812"
                           yFract="0.15328977"
                           z3="6.27653"
                           zFract="0.37272501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39441"
                           xFract="0.89756375"
                           y3="2.0620"
                           yFract="0.46611552"
                           z3="0.06449"
                           zFract="0.00382967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.20854"
                           xFract="0.56478477"
                           y3="1.17169"
                           yFract="0.26486083"
                           z3="2.20312"
                           zFract="0.13082992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45223"
                           xFract="0.31030324"
                           y3="3.52872"
                           yFract="0.7976665"
                           z3="12.67387"
                           zFract="0.75262419"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51954"
                           xFract="0.03424348"
                           y3="1.20284"
                           yFract="0.27190168"
                           z3="14.89628"
                           zFract="0.88459963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32243"
                           xFract="0.550305"
                           y3="4.31041"
                           yFract="0.97436757"
                           z3="8.44072"
                           zFract="0.50124312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74638"
                           xFract="0.41494254"
                           y3="0.64643"
                           yFract="0.14612578"
                           z3="10.58202"
                           zFract="0.62840192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97172"
                           xFract="0.39353022"
                           y3="1.79873"
                           yFract="0.40660285"
                           z3="4.08932"
                           zFract="0.24283989"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60635"
                           xFract="0.83214742"
                           y3="2.84818"
                           yFract="0.64383121"
                           z3="6.41443"
                           zFract="0.38091405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07737"
                           xFract="0.87851052"
                           y3="4.1746"
                           yFract="0.94366813"
                           z3="16.8121"
                           zFract="0.99836855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88576"
                           xFract="0.55881285"
                           y3="3.40997"
                           yFract="0.77082337"
                           z3="2.07749"
                           zFract="0.12336952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78659"
                           xFract="0.29761894"
                           y3="1.2708"
                           yFract="0.28726431"
                           z3="12.63213"
                           zFract="0.75014551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7414"
                           xFract="0.03852499"
                           y3="3.35704"
                           yFract="0.75885797"
                           z3="14.72691"
                           zFract="0.87454178"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.59277"
                           xFract="0.55407648"
                           y3="2.14349"
                           yFract="0.48453593"
                           z3="8.54846"
                           zFract="0.50764114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60518"
                           xFract="0.45038247"
                           y3="2.9366"
                           yFract="0.6638181"
                           z3="10.45046"
                           zFract="0.62058937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.806">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14295"
                           xFract="0.88998004"
                           y3="4.16249"
                           yFract="0.94093068"
                           z3="4.22652"
                           zFract="0.25098736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34585"
                           xFract="0.34327595"
                           y3="0.70609"
                           yFract="0.15961183"
                           z3="6.28847"
                           zFract="0.37343406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92221"
                           xFract="0.40986871"
                           y3="2.02904"
                           yFract="0.45866437"
                           z3="0.17159"
                           zFract="0.01018969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45591"
                           xFract="0.04614504"
                           y3="1.19793"
                           yFract="0.27079179"
                           z3="2.22543"
                           zFract="0.13215478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11874"
                           xFract="0.79127716"
                           y3="3.33114"
                           yFract="0.75300414"
                           z3="12.55936"
                           zFract="0.74582414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17025"
                           xFract="0.58106602"
                           y3="1.38206"
                           yFract="0.31241492"
                           z3="14.78899"
                           zFract="0.87822833"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.25372"
                           xFract="0.05312193"
                           y3="4.37355"
                           yFract="0.98863979"
                           z3="8.3265"
                           zFract="0.49446028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35802"
                           xFract="0.92756262"
                           y3="0.6584"
                           yFract="0.14883218"
                           z3="10.37176"
                           zFract="0.61591586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.56305"
                           xFract="0.90576173"
                           y3="1.84244"
                           yFract="0.41648406"
                           z3="4.20413"
                           zFract="0.24965776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15349"
                           xFract="0.29844032"
                           y3="2.90633"
                           yFract="0.6569754"
                           z3="6.16276"
                           zFract="0.3659689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42874"
                           xFract="0.40300144"
                           y3="4.30819"
                           yFract="0.97386557"
                           z3="0.13344"
                           zFract="0.00792419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83086"
                           xFract="0.00865936"
                           y3="3.24775"
                           yFract="0.73415297"
                           z3="2.19539"
                           zFract="0.13037088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42549"
                           xFract="0.81814914"
                           y3="1.30554"
                           yFract="0.29511787"
                           z3="12.55473"
                           zFract="0.74554919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80521"
                           xFract="0.54547064"
                           y3="3.43144"
                           yFract="0.77567664"
                           z3="14.6698"
                           zFract="0.87115036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.02366"
                           xFract="0.04859659"
                           y3="2.20299"
                           yFract="0.49798531"
                           z3="8.36691"
                           zFract="0.49685999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11593"
                           xFract="0.95181914"
                           y3="3.02437"
                           yFract="0.68365905"
                           z3="10.41719"
                           zFract="0.61861367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37148"
                           xFract="0.37598471"
                           y3="3.96998"
                           yFract="0.89741327"
                           z3="4.05142"
                           zFract="0.24058924"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82983"
                           xFract="0.82661313"
                           y3="0.68009"
                           yFract="0.15373508"
                           z3="6.27819"
                           zFract="0.37282359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39571"
                           xFract="0.89745769"
                           y3="2.05881"
                           yFract="0.46539442"
                           z3="0.05291"
                           zFract="0.003142"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19966"
                           xFract="0.56323513"
                           y3="1.17336"
                           yFract="0.26523833"
                           z3="2.19678"
                           zFract="0.13045343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45252"
                           xFract="0.31160503"
                           y3="3.54074"
                           yFract="0.80038361"
                           z3="12.68075"
                           zFract="0.75303276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5176"
                           xFract="0.03512848"
                           y3="1.20731"
                           yFract="0.27291212"
                           z3="14.89237"
                           zFract="0.88436744"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.31888"
                           xFract="0.54975809"
                           y3="4.31172"
                           yFract="0.97466369"
                           z3="8.44319"
                           zFract="0.50138979"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74764"
                           xFract="0.41458678"
                           y3="0.6411"
                           yFract="0.14492094"
                           z3="10.56952"
                           zFract="0.62765962"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.97023"
                           xFract="0.39339789"
                           y3="1.80014"
                           yFract="0.40692158"
                           z3="4.09186"
                           zFract="0.24299072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60154"
                           xFract="0.83262426"
                           y3="2.86073"
                           yFract="0.64666814"
                           z3="6.4063"
                           zFract="0.38043126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08591"
                           xFract="0.88000603"
                           y3="4.17304"
                           yFract="0.94331549"
                           z3="16.81625"
                           zFract="0.99861499"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88493"
                           xFract="0.5582966"
                           y3="3.40684"
                           yFract="0.77011584"
                           z3="2.0964"
                           zFract="0.12449247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78968"
                           xFract="0.29853241"
                           y3="1.27353"
                           yFract="0.28788143"
                           z3="12.63604"
                           zFract="0.7503777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74016"
                           xFract="0.03836763"
                           y3="3.3535"
                           yFract="0.75805776"
                           z3="14.71904"
                           zFract="0.87407442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.59783"
                           xFract="0.55561748"
                           y3="2.14836"
                           yFract="0.48563679"
                           z3="8.5388"
                           zFract="0.50706749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59575"
                           xFract="0.44659576"
                           y3="2.91943"
                           yFract="0.65993682"
                           z3="10.4608"
                           zFract="0.6212034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.807">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13088"
                           xFract="0.88819698"
                           y3="4.16762"
                           yFract="0.94209031"
                           z3="4.23722"
                           zFract="0.25162277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35987"
                           xFract="0.34493214"
                           y3="0.69646"
                           yFract="0.15743497"
                           z3="6.28908"
                           zFract="0.37347028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9299"
                           xFract="0.4110735"
                           y3="2.02638"
                           yFract="0.45806308"
                           z3="0.17235"
                           zFract="0.01023482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45464"
                           xFract="0.04694635"
                           y3="1.20282"
                           yFract="0.27189717"
                           z3="2.22542"
                           zFract="0.13215418"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10838"
                           xFract="0.78824085"
                           y3="3.32222"
                           yFract="0.75098777"
                           z3="12.54701"
                           zFract="0.74509075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17135"
                           xFract="0.58063938"
                           y3="1.37638"
                           yFract="0.31113096"
                           z3="14.78698"
                           zFract="0.87810897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.2434"
                           xFract="0.05570056"
                           y3="4.37849"
                           yFract="0.98975647"
                           z3="8.34047"
                           zFract="0.49528988"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36752"
                           xFract="0.92954897"
                           y3="0.65952"
                           yFract="0.14908535"
                           z3="10.36759"
                           zFract="0.61566823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55881"
                           xFract="0.90267118"
                           y3="1.82244"
                           yFract="0.41196306"
                           z3="4.19029"
                           zFract="0.24883588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15872"
                           xFract="0.29844613"
                           y3="2.91544"
                           yFract="0.65903471"
                           z3="6.16758"
                           zFract="0.36625513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4305"
                           xFract="0.40301405"
                           y3="4.31135"
                           yFract="0.97457989"
                           z3="0.13717"
                           zFract="0.00814569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84367"
                           xFract="0.0060725"
                           y3="3.24705"
                           yFract="0.73399473"
                           z3="2.20186"
                           zFract="0.1307551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42271"
                           xFract="0.81818247"
                           y3="1.31065"
                           yFract="0.29627298"
                           z3="12.55204"
                           zFract="0.74538945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80502"
                           xFract="0.5451588"
                           y3="3.42901"
                           yFract="0.77512734"
                           z3="14.66114"
                           zFract="0.8706361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-1.00884"
                           xFract="0.0515566"
                           y3="2.20351"
                           yFract="0.49810286"
                           z3="8.36014"
                           zFract="0.49645796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12212"
                           xFract="0.95366386"
                           y3="3.02997"
                           yFract="0.68492493"
                           z3="10.42116"
                           zFract="0.61884942"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37034"
                           xFract="0.37617623"
                           y3="3.9697"
                           yFract="0.89734997"
                           z3="4.06629"
                           zFract="0.24147228"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82012"
                           xFract="0.82486935"
                           y3="0.68148"
                           yFract="0.15404929"
                           z3="6.28067"
                           zFract="0.37297086"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3977"
                           xFract="0.89745506"
                           y3="2.05534"
                           yFract="0.46461003"
                           z3="0.04152"
                           zFract="0.00246562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.19008"
                           xFract="0.56145125"
                           y3="1.17417"
                           yFract="0.26542143"
                           z3="2.18967"
                           zFract="0.13003121"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4530"
                           xFract="0.31287076"
                           y3="3.55277"
                           yFract="0.80310299"
                           z3="12.68649"
                           zFract="0.75337362"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5145"
                           xFract="0.03624397"
                           y3="1.21181"
                           yFract="0.27392934"
                           z3="14.8877"
                           zFract="0.88409012"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.31504"
                           xFract="0.54919398"
                           y3="4.31338"
                           yFract="0.97503893"
                           z3="8.44508"
                           zFract="0.50150203"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.74994"
                           xFract="0.41450356"
                           y3="0.63638"
                           yFract="0.14385398"
                           z3="10.55668"
                           zFract="0.62689713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96901"
                           xFract="0.39341224"
                           y3="1.80238"
                           yFract="0.40742793"
                           z3="4.09567"
                           zFract="0.24321698"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.59563"
                           xFract="0.83291966"
                           y3="2.87358"
                           yFract="0.64957288"
                           z3="6.39735"
                           zFract="0.37989978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09485"
                           xFract="0.88163524"
                           y3="4.17197"
                           yFract="0.94307362"
                           z3="16.82085"
                           zFract="0.99888816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88365"
                           xFract="0.55769564"
                           y3="3.40374"
                           yFract="0.76941508"
                           z3="2.11548"
                           zFract="0.12562551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79229"
                           xFract="0.29934174"
                           y3="1.27617"
                           yFract="0.2884782"
                           z3="12.64056"
                           zFract="0.75064612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73843"
                           xFract="0.03850738"
                           y3="3.35174"
                           yFract="0.75765991"
                           z3="14.71164"
                           zFract="0.87363498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.60289"
                           xFract="0.55707371"
                           y3="2.15248"
                           yFract="0.48656812"
                           z3="8.52795"
                           zFract="0.50642318"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58541"
                           xFract="0.44260153"
                           y3="2.9020"
                           yFract="0.65599677"
                           z3="10.47252"
                           zFract="0.62189938"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s14;s7s15;s8s13;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.808">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11957"
                           xFract="0.88639994"
                           y3="4.17131"
                           yFract="0.94292443"
                           z3="4.24814"
                           zFract="0.25227124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37336"
                           xFract="0.34652639"
                           y3="0.6872"
                           yFract="0.15534175"
                           z3="6.28946"
                           zFract="0.37349285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93651"
                           xFract="0.41202278"
                           y3="2.02333"
                           yFract="0.45737363"
                           z3="0.17207"
                           zFract="0.01021819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.45247"
                           xFract="0.04786056"
                           y3="1.20715"
                           yFract="0.27287597"
                           z3="2.22358"
                           zFract="0.13204492"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09756"
                           xFract="0.78527046"
                           y3="3.31468"
                           yFract="0.74928335"
                           z3="12.5349"
                           zFract="0.74437161"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17118"
                           xFract="0.57977537"
                           y3="1.36903"
                           yFract="0.30946949"
                           z3="14.78489"
                           zFract="0.87798486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.23309"
                           xFract="0.05830776"
                           y3="4.3837"
                           yFract="0.9909342"
                           z3="8.3543"
                           zFract="0.49611116"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.37654"
                           xFract="0.93152952"
                           y3="0.66142"
                           yFract="0.14951485"
                           z3="10.36421"
                           zFract="0.61546751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.55319"
                           xFract="0.89941447"
                           y3="1.80336"
                           yFract="0.40765003"
                           z3="4.17746"
                           zFract="0.24807399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16212"
                           xFract="0.29874803"
                           y3="2.9240"
                           yFract="0.6609697"
                           z3="6.17292"
                           zFract="0.36657224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43242"
                           xFract="0.40288684"
                           y3="4.31355"
                           yFract="0.9750772"
                           z3="0.14005"
                           zFract="0.00831672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.8554"
                           xFract="0.00389937"
                           y3="3.24814"
                           yFract="0.73424112"
                           z3="2.20768"
                           zFract="0.13110071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41988"
                           xFract="0.81814725"
                           y3="1.31524"
                           yFract="0.29731055"
                           z3="12.5495"
                           zFract="0.74523862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80488"
                           xFract="0.5448816"
                           y3="3.4268"
                           yFract="0.77462777"
                           z3="14.65364"
                           zFract="0.87019072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.99353"
                           xFract="0.05452776"
                           y3="2.20328"
                           yFract="0.49805087"
                           z3="8.35334"
                           zFract="0.49605415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12851"
                           xFract="0.95537142"
                           y3="3.03401"
                           yFract="0.68583817"
                           z3="10.42544"
                           zFract="0.61910359"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36945"
                           xFract="0.3764341"
                           y3="3.97044"
                           yFract="0.89751725"
                           z3="4.08166"
                           zFract="0.24238501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81079"
                           xFract="0.82314572"
                           y3="0.68239"
                           yFract="0.15425499"
                           z3="6.28398"
                           zFract="0.37316742"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4004"
                           xFract="0.89756544"
                           y3="2.05164"
                           yFract="0.46377365"
                           z3="0.03043"
                           zFract="0.00180705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.17984"
                           xFract="0.55943193"
                           y3="1.17404"
                           yFract="0.26539204"
                           z3="2.18189"
                           zFract="0.1295692"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45371"
                           xFract="0.31408807"
                           y3="3.56477"
                           yFract="0.80581559"
                           z3="12.69099"
                           zFract="0.75364085"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51025"
                           xFract="0.03757667"
                           y3="1.21624"
                           yFract="0.27493075"
                           z3="14.88231"
                           zFract="0.88377004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.31105"
                           xFract="0.54863667"
                           y3="4.31536"
                           yFract="0.97548651"
                           z3="8.44644"
                           zFract="0.50158279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.75334"
                           xFract="0.41471367"
                           y3="0.63235"
                           yFract="0.142943"
                           z3="10.54366"
                           zFract="0.62612396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96807"
                           xFract="0.39356842"
                           y3="1.80539"
                           yFract="0.40810834"
                           z3="4.10077"
                           zFract="0.24351983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58863"
                           xFract="0.8330288"
                           y3="2.88667"
                           yFract="0.65253187"
                           z3="6.38765"
                           zFract="0.37932375"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10411"
                           xFract="0.88338359"
                           y3="4.1714"
                           yFract="0.94294477"
                           z3="16.82587"
                           zFract="0.99918627"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.88184"
                           xFract="0.5570011"
                           y3="3.40073"
                           yFract="0.76873467"
                           z3="2.13451"
                           zFract="0.12675559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79436"
                           xFract="0.30002954"
                           y3="1.27867"
                           yFract="0.28904333"
                           z3="12.6456"
                           zFract="0.75094541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73631"
                           xFract="0.0389224"
                           y3="3.35174"
                           yFract="0.75765991"
                           z3="14.70474"
                           zFract="0.87322523"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.60796"
                           xFract="0.55845731"
                           y3="2.15594"
                           yFract="0.48735025"
                           z3="8.5161"
                           zFract="0.50571948"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57433"
                           xFract="0.43844773"
                           y3="2.88444"
                           yFract="0.65202733"
                           z3="10.48541"
                           zFract="0.62266484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.809">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1092"
                           xFract="0.884614"
                           y3="4.17347"
                           yFract="0.9434127"
                           z3="4.25916"
                           zFract="0.25292565"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38614"
                           xFract="0.34804156"
                           y3="0.67847"
                           yFract="0.15336834"
                           z3="6.28968"
                           zFract="0.37350591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94198"
                           xFract="0.41272176"
                           y3="2.02004"
                           yFract="0.45662993"
                           z3="0.17079"
                           zFract="0.01014218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44944"
                           xFract="0.04887531"
                           y3="1.21088"
                           yFract="0.27371913"
                           z3="2.21989"
                           zFract="0.13182579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08636"
                           xFract="0.78239523"
                           y3="3.30864"
                           yFract="0.74791801"
                           z3="12.52313"
                           zFract="0.74367266"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16978"
                           xFract="0.57848746"
                           y3="1.36006"
                           yFract="0.30744183"
                           z3="14.78274"
                           zFract="0.87785718"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.22282"
                           xFract="0.06092747"
                           y3="4.38909"
                           yFract="0.99215261"
                           z3="8.36781"
                           zFract="0.49691343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.38493"
                           xFract="0.93346811"
                           y3="0.66404"
                           yFract="0.1501071"
                           z3="10.3617"
                           zFract="0.61531846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.54616"
                           xFract="0.8960117"
                           y3="1.78543"
                           yFract="0.40359695"
                           z3="4.16577"
                           zFract="0.24737979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16367"
                           xFract="0.29932845"
                           y3="2.93182"
                           yFract="0.66273741"
                           z3="6.17878"
                           zFract="0.36692023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43441"
                           xFract="0.40262612"
                           y3="4.31469"
                           yFract="0.97533489"
                           z3="0.14205"
                           zFract="0.00843549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86595"
                           xFract="0.00215505"
                           y3="3.25098"
                           yFract="0.7348831"
                           z3="2.21285"
                           zFract="0.13140773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41705"
                           xFract="0.81805098"
                           y3="1.31929"
                           yFract="0.29822605"
                           z3="12.5471"
                           zFract="0.74509609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80487"
                           xFract="0.54465586"
                           y3="3.42482"
                           yFract="0.77418019"
                           z3="14.64741"
                           zFract="0.86982075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.9779"
                           xFract="0.05748132"
                           y3="2.20234"
                           yFract="0.49783839"
                           z3="8.34662"
                           zFract="0.49565509"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13503"
                           xFract="0.95691342"
                           y3="3.03636"
                           yFract="0.68636939"
                           z3="10.42992"
                           zFract="0.61936963"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36897"
                           xFract="0.3767236"
                           y3="3.97217"
                           yFract="0.89790832"
                           z3="4.09736"
                           zFract="0.24331733"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80195"
                           xFract="0.82147619"
                           y3="0.68293"
                           yFract="0.15437706"
                           z3="6.28815"
                           zFract="0.37341505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40384"
                           xFract="0.89779807"
                           y3="2.04774"
                           yFract="0.46289205"
                           z3="0.01976"
                           zFract="0.00117343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.16902"
                           xFract="0.55718716"
                           y3="1.17292"
                           yFract="0.26513886"
                           z3="2.17357"
                           zFract="0.12907513"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45471"
                           xFract="0.31523956"
                           y3="3.57669"
                           yFract="0.80851011"
                           z3="12.69415"
                           zFract="0.7538285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50488"
                           xFract="0.03911281"
                           y3="1.22053"
                           yFract="0.2759005"
                           z3="14.87625"
                           zFract="0.88341017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.30703"
                           xFract="0.54810739"
                           y3="4.31764"
                           yFract="0.9760019"
                           z3="8.4473"
                           zFract="0.50163386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.75785"
                           xFract="0.4152315"
                           y3="0.62912"
                           yFract="0.14221286"
                           z3="10.53059"
                           zFract="0.62534781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96741"
                           xFract="0.39385854"
                           y3="1.8091"
                           yFract="0.40894698"
                           z3="4.10717"
                           zFract="0.24389989"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58063"
                           xFract="0.83295801"
                           y3="2.8999"
                           yFract="0.6555225"
                           z3="6.37728"
                           zFract="0.37870794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11358"
                           xFract="0.8852307"
                           y3="4.17134"
                           yFract="0.94293121"
                           z3="16.83125"
                           zFract="0.99950575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87943"
                           xFract="0.55620379"
                           y3="3.39785"
                           yFract="0.76808365"
                           z3="2.15331"
                           zFract="0.12787201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79583"
                           xFract="0.30057275"
                           y3="1.28093"
                           yFract="0.2895542"
                           z3="12.65107"
                           zFract="0.75127024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73389"
                           xFract="0.03959056"
                           y3="3.35346"
                           yFract="0.75804872"
                           z3="14.69836"
                           zFract="0.87284636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.61303"
                           xFract="0.55977761"
                           y3="2.15884"
                           yFract="0.48800579"
                           z3="8.5034"
                           zFract="0.5049653"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56269"
                           xFract="0.43417979"
                           y3="2.86684"
                           yFract="0.64804885"
                           z3="10.49926"
                           zFract="0.62348731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.810">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09992"
                           xFract="0.88286399"
                           y3="4.17406"
                           yFract="0.94354606"
                           z3="4.27018"
                           zFract="0.25358007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39799"
                           xFract="0.34945265"
                           y3="0.67043"
                           yFract="0.1515509"
                           z3="6.28976"
                           zFract="0.37351066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94626"
                           xFract="0.41317422"
                           y3="2.01663"
                           yFract="0.4558591"
                           z3="0.16852"
                           zFract="0.01000738"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44562"
                           xFract="0.04997464"
                           y3="1.21399"
                           yFract="0.27442215"
                           z3="2.21432"
                           zFract="0.13149502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07485"
                           xFract="0.77963675"
                           y3="3.30417"
                           yFract="0.74690756"
                           z3="12.51176"
                           zFract="0.74299747"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16724"
                           xFract="0.57680346"
                           y3="1.34956"
                           yFract="0.3050683"
                           z3="14.78054"
                           zFract="0.87772654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.21263"
                           xFract="0.06354056"
                           y3="4.39456"
                           yFract="0.9933891"
                           z3="8.3808"
                           zFract="0.49768483"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39255"
                           xFract="0.93532491"
                           y3="0.66727"
                           yFract="0.15083725"
                           z3="10.36013"
                           zFract="0.61522522"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.5377"
                           xFract="0.89248609"
                           y3="1.76889"
                           yFract="0.39985808"
                           z3="4.15533"
                           zFract="0.24675982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16333"
                           xFract="0.30017375"
                           y3="2.93871"
                           yFract="0.66429489"
                           z3="6.18513"
                           zFract="0.36729732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43639"
                           xFract="0.40223511"
                           y3="4.31466"
                           yFract="0.97532811"
                           z3="0.14318"
                           zFract="0.00850259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87522"
                           xFract="0.00085344"
                           y3="3.25552"
                           yFract="0.73590937"
                           z3="2.21736"
                           zFract="0.13167555"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4143"
                           xFract="0.81791048"
                           y3="1.32281"
                           yFract="0.29902174"
                           z3="12.54483"
                           zFract="0.74496129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80509"
                           xFract="0.54450113"
                           y3="3.42307"
                           yFract="0.77378461"
                           z3="14.64251"
                           zFract="0.86952977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.96209"
                           xFract="0.06038987"
                           y3="2.20069"
                           yFract="0.49746541"
                           z3="8.34006"
                           zFract="0.49526553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14159"
                           xFract="0.95826206"
                           y3="3.03693"
                           yFract="0.68649824"
                           z3="10.43452"
                           zFract="0.61964279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36903"
                           xFract="0.37701477"
                           y3="3.97485"
                           yFract="0.89851413"
                           z3="4.11322"
                           zFract="0.24425916"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79371"
                           xFract="0.81989474"
                           y3="0.68321"
                           yFract="0.15444035"
                           z3="6.29318"
                           zFract="0.37371375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40801"
                           xFract="0.89815553"
                           y3="2.04368"
                           yFract="0.46197429"
                           z3="0.00959"
                           zFract="0.00056949"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.15768"
                           xFract="0.55472984"
                           y3="1.17082"
                           yFract="0.26466415"
                           z3="2.16481"
                           zFract="0.12855492"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45604"
                           xFract="0.31631402"
                           y3="3.5885"
                           yFract="0.81117975"
                           z3="12.69592"
                           zFract="0.75393361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49843"
                           xFract="0.0408355"
                           y3="1.2246"
                           yFract="0.27682053"
                           z3="14.86955"
                           zFract="0.8830123"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.30314"
                           xFract="0.54763182"
                           y3="4.32017"
                           yFract="0.97657381"
                           z3="8.44772"
                           zFract="0.5016588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.76349"
                           xFract="0.41607113"
                           y3="0.62678"
                           yFract="0.14168391"
                           z3="10.51763"
                           zFract="0.62457819"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96699"
                           xFract="0.39426459"
                           y3="1.81342"
                           yFract="0.40992352"
                           z3="4.11485"
                           zFract="0.24435596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.57171"
                           xFract="0.83271502"
                           y3="2.9132"
                           yFract="0.65852896"
                           z3="6.36634"
                           zFract="0.37805828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12318"
                           xFract="0.88715865"
                           y3="4.17177"
                           yFract="0.94302841"
                           z3="16.83696"
                           zFract="0.99984484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87635"
                           xFract="0.55529567"
                           y3="3.39515"
                           yFract="0.76747331"
                           z3="2.1717"
                           zFract="0.12896408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79667"
                           xFract="0.30095872"
                           y3="1.28289"
                           yFract="0.28999726"
                           z3="12.65685"
                           zFract="0.75161348"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7313"
                           xFract="0.04047848"
                           y3="3.35683"
                           yFract="0.75881051"
                           z3="14.69252"
                           zFract="0.87249956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.61811"
                           xFract="0.561049"
                           y3="2.16129"
                           yFract="0.48855962"
                           z3="8.49001"
                           zFract="0.50417015"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55068"
                           xFract="0.42984733"
                           y3="2.84931"
                           yFract="0.64408619"
                           z3="10.51382"
                           zFract="0.62435194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s3;s3s4s9s19;s5s14;s6s14;s7s15;s8;s1s2s4s9s10s17s20;s1s2s9s18;s14;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.811">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09189"
                           xFract="0.88117897"
                           y3="4.17306"
                           yFract="0.94332001"
                           z3="4.28108"
                           zFract="0.25422735"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40872"
                           xFract="0.35073942"
                           y3="0.66323"
                           yFract="0.14992335"
                           z3="6.28975"
                           zFract="0.37351007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94935"
                           xFract="0.41339597"
                           y3="2.01324"
                           yFract="0.45509279"
                           z3="0.1653"
                           zFract="0.00981616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44107"
                           xFract="0.0511468"
                           y3="1.21648"
                           yFract="0.27498501"
                           z3="2.20695"
                           zFract="0.13105736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06311"
                           xFract="0.777022"
                           y3="3.30137"
                           yFract="0.74627462"
                           z3="12.5009"
                           zFract="0.74235256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16364"
                           xFract="0.57475144"
                           y3="1.33764"
                           yFract="0.30237379"
                           z3="14.7783"
                           zFract="0.87759352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.20256"
                           xFract="0.06612903"
                           y3="4.40002"
                           yFract="0.99462334"
                           z3="8.3931"
                           zFract="0.49841525"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39927"
                           xFract="0.93706542"
                           y3="0.67103"
                           yFract="0.1516872"
                           z3="10.35955"
                           zFract="0.61519078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.52786"
                           xFract="0.88886552"
                           y3="1.7539"
                           yFract="0.39646959"
                           z3="4.14617"
                           zFract="0.24621586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.16113"
                           xFract="0.30125772"
                           y3="2.94449"
                           yFract="0.66560146"
                           z3="6.19199"
                           zFract="0.36770469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43825"
                           xFract="0.40172745"
                           y3="4.31339"
                           yFract="0.97504103"
                           z3="0.1434"
                           zFract="0.00851566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22504"
                           xFract="0.9999965"
                           y3="3.26164"
                           yFract="0.73729392"
                           z3="2.22123"
                           zFract="0.13190536"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41167"
                           xFract="0.81773582"
                           y3="1.32582"
                           yFract="0.29970215"
                           z3="12.54266"
                           zFract="0.74483243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80559"
                           xFract="0.54442948"
                           y3="3.42157"
                           yFract="0.77344553"
                           z3="14.63901"
                           zFract="0.86932193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.94625"
                           xFract="0.06322518"
                           y3="2.19834"
                           yFract="0.4969342"
                           z3="8.33374"
                           zFract="0.49489022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14812"
                           xFract="0.95939686"
                           y3="3.03566"
                           yFract="0.68621116"
                           z3="10.43915"
                           zFract="0.61991774"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.36977"
                           xFract="0.3772734"
                           y3="3.97842"
                           yFract="0.89932113"
                           z3="4.12909"
                           zFract="0.24520159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7862"
                           xFract="0.81843924"
                           y3="0.68334"
                           yFract="0.15446973"
                           z3="6.29905"
                           zFract="0.37406234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.4129"
                           xFract="0.89863924"
                           y3="2.03949"
                           yFract="0.46102714"
                           z3="16.83957"
                           zFract="0.99999983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.14594"
                           xFract="0.55208683"
                           y3="1.16777"
                           yFract="0.2639747"
                           z3="2.15576"
                           zFract="0.1280175"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45772"
                           xFract="0.31730188"
                           y3="3.60015"
                           yFract="0.81381323"
                           z3="12.69625"
                           zFract="0.75395321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4910"
                           xFract="0.04271953"
                           y3="1.2284"
                           yFract="0.27767952"
                           z3="14.86228"
                           zFract="0.88258058"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29952"
                           xFract="0.54723058"
                           y3="4.32289"
                           yFract="0.97718866"
                           z3="8.44773"
                           zFract="0.5016594"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.77026"
                           xFract="0.41723936"
                           y3="0.62539"
                           yFract="0.1413697"
                           z3="10.50493"
                           zFract="0.62382402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96676"
                           xFract="0.3947666"
                           y3="1.81826"
                           yFract="0.4110176"
                           z3="4.12379"
                           zFract="0.24488685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56198"
                           xFract="0.83231007"
                           y3="2.92647"
                           yFract="0.66152864"
                           z3="6.35491"
                           zFract="0.37737952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13282"
                           xFract="0.88914867"
                           y3="4.17268"
                           yFract="0.94323412"
                           z3="0.00338"
                           zFract="0.00020072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.87256"
                           xFract="0.55427229"
                           y3="3.39266"
                           yFract="0.76691045"
                           z3="2.18952"
                           zFract="0.1300223"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79684"
                           xFract="0.3011751"
                           y3="1.28451"
                           yFract="0.29036346"
                           z3="12.66286"
                           zFract="0.75197038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72864"
                           xFract="0.0415553"
                           y3="3.36175"
                           yFract="0.75992267"
                           z3="14.68724"
                           zFract="0.87218602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6232"
                           xFract="0.56228167"
                           y3="2.16338"
                           yFract="0.48903206"
                           z3="8.47611"
                           zFract="0.50334471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53847"
                           xFract="0.42549492"
                           y3="2.83195"
                           yFract="0.64016197"
                           z3="10.52885"
                           zFract="0.62524448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s1s9;s5s6s8;s5s6;s7s10;s5s8;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s9s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.812">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0852"
                           xFract="0.87957996"
                           y3="4.1705"
                           yFract="0.94274132"
                           z3="4.29174"
                           zFract="0.25486038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41816"
                           xFract="0.3518833"
                           y3="0.6570"
                           yFract="0.14851506"
                           z3="6.28972"
                           zFract="0.37350829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95125"
                           xFract="0.41339834"
                           y3="2.00997"
                           yFract="0.45435361"
                           z3="0.16114"
                           zFract="0.00956913"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4359"
                           xFract="0.0523714"
                           y3="1.21836"
                           yFract="0.27540999"
                           z3="2.19787"
                           zFract="0.13051816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05122"
                           xFract="0.77457229"
                           y3="3.30029"
                           yFract="0.74603048"
                           z3="12.4906"
                           zFract="0.7417409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15911"
                           xFract="0.5723727"
                           y3="1.32444"
                           yFract="0.29938993"
                           z3="14.77604"
                           zFract="0.87745931"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.19265"
                           xFract="0.06867374"
                           y3="4.40537"
                           yFract="0.9958327"
                           z3="8.40456"
                           zFract="0.49909579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40499"
                           xFract="0.93865425"
                           y3="0.67518"
                           yFract="0.1526253"
                           z3="10.36002"
                           zFract="0.61521869"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.51667"
                           xFract="0.88517394"
                           y3="1.74062"
                           yFract="0.39346765"
                           z3="4.13832"
                           zFract="0.2457497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15709"
                           xFract="0.30255835"
                           y3="2.9490"
                           yFract="0.66662095"
                           z3="6.19934"
                           zFract="0.36814117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43992"
                           xFract="0.40111117"
                           y3="4.31083"
                           yFract="0.97446234"
                           z3="0.14272"
                           zFract="0.00847527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21854"
                           xFract="0.99958189"
                           y3="3.26923"
                           yFract="0.73900963"
                           z3="2.22446"
                           zFract="0.13209717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4092"
                           xFract="0.81753824"
                           y3="1.32835"
                           yFract="0.30027406"
                           z3="12.54059"
                           zFract="0.7447095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80643"
                           xFract="0.54445264"
                           y3="3.42032"
                           yFract="0.77316297"
                           z3="14.63692"
                           zFract="0.86919782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.93052"
                           xFract="0.06596322"
                           y3="2.19532"
                           yFract="0.49625153"
                           z3="8.32775"
                           zFract="0.49453451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15455"
                           xFract="0.96030525"
                           y3="3.03256"
                           yFract="0.6855104"
                           z3="10.44372"
                           zFract="0.62018913"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3713"
                           xFract="0.37747119"
                           y3="3.98282"
                           yFract="0.90031575"
                           z3="4.14482"
                           zFract="0.2461357"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77953"
                           xFract="0.81714818"
                           y3="0.68347"
                           yFract="0.15449912"
                           z3="6.30573"
                           zFract="0.37445902"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.41848"
                           xFract="0.89924899"
                           y3="2.03522"
                           yFract="0.46006191"
                           z3="16.83059"
                           zFract="0.99946656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13388"
                           xFract="0.54927946"
                           y3="1.16382"
                           yFract="0.2630818"
                           z3="2.14654"
                           zFract="0.12746998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.45979"
                           xFract="0.31819191"
                           y3="3.61161"
                           yFract="0.81640377"
                           z3="12.69512"
                           zFract="0.7538861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48267"
                           xFract="0.04474358"
                           y3="1.23188"
                           yFract="0.27846617"
                           z3="14.85449"
                           zFract="0.88211798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29629"
                           xFract="0.54692264"
                           y3="4.32576"
                           yFract="0.97783743"
                           z3="8.44739"
                           zFract="0.50163921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.77814"
                           xFract="0.4187379"
                           y3="0.6250"
                           yFract="0.14128154"
                           z3="10.49263"
                           zFract="0.62309359"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96668"
                           xFract="0.39534885"
                           y3="1.82355"
                           yFract="0.4122134"
                           z3="4.13392"
                           zFract="0.24548841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.55157"
                           xFract="0.83175618"
                           y3="2.9396"
                           yFract="0.66449668"
                           z3="6.3431"
                           zFract="0.3766782"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14241"
                           xFract="0.89117977"
                           y3="4.17404"
                           yFract="0.94354155"
                           z3="0.0096"
                           zFract="0.00057009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86803"
                           xFract="0.5531323"
                           y3="3.39042"
                           yFract="0.76640409"
                           z3="2.20661"
                           zFract="0.13103717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7963"
                           xFract="0.30120615"
                           y3="1.28572"
                           yFract="0.29063698"
                           z3="12.66901"
                           zFract="0.75233559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72603"
                           xFract="0.0427817"
                           y3="3.36808"
                           yFract="0.76135357"
                           z3="14.68254"
                           zFract="0.87190691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6283"
                           xFract="0.56348804"
                           y3="2.16522"
                           yFract="0.489448"
                           z3="8.46185"
                           zFract="0.5024979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52624"
                           xFract="0.42116912"
                           y3="2.81486"
                           yFract="0.63629877"
                           z3="10.54414"
                           zFract="0.62615246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s1s9;s5s6s8;s5s6;s7s10;s5s8;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s9s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.813">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07993"
                           xFract="0.87809053"
                           y3="4.16645"
                           yFract="0.94182582"
                           z3="4.30203"
                           zFract="0.25547144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42614"
                           xFract="0.35286568"
                           y3="0.65187"
                           yFract="0.14735542"
                           z3="6.28971"
                           zFract="0.37350769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95198"
                           xFract="0.41319991"
                           y3="2.00695"
                           yFract="0.45367094"
                           z3="0.15605"
                           zFract="0.00926686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.43022"
                           xFract="0.05363027"
                           y3="1.21966"
                           yFract="0.27570385"
                           z3="2.18721"
                           zFract="0.12988512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03927"
                           xFract="0.77230976"
                           y3="3.30097"
                           yFract="0.74618419"
                           z3="12.48096"
                           zFract="0.74116844"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1538"
                           xFract="0.56971128"
                           y3="1.31009"
                           yFract="0.29614611"
                           z3="14.77377"
                           zFract="0.87732451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.18294"
                           xFract="0.07115557"
                           y3="4.41051"
                           yFract="0.9969946"
                           z3="8.41505"
                           zFract="0.49971873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40964"
                           xFract="0.940063"
                           y3="0.67959"
                           yFract="0.15362218"
                           z3="10.36156"
                           zFract="0.61531014"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.50424"
                           xFract="0.88144306"
                           y3="1.72914"
                           yFract="0.3908726"
                           z3="4.13173"
                           zFract="0.24535836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.15126"
                           xFract="0.30405117"
                           y3="2.95211"
                           yFract="0.66732396"
                           z3="6.20717"
                           zFract="0.36860614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44131"
                           xFract="0.40039826"
                           y3="4.30693"
                           yFract="0.97358074"
                           z3="0.14113"
                           zFract="0.00838085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21346"
                           xFract="0.99959559"
                           y3="3.27815"
                           yFract="0.741026"
                           z3="2.22709"
                           zFract="0.13225335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4069"
                           xFract="0.8173242"
                           y3="1.33044"
                           yFract="0.3007465"
                           z3="12.53863"
                           zFract="0.74459311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80768"
                           xFract="0.54458319"
                           y3="3.41931"
                           yFract="0.77293466"
                           z3="14.63627"
                           zFract="0.86915922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.91504"
                           xFract="0.06858112"
                           y3="2.19167"
                           yFract="0.49542645"
                           z3="8.32218"
                           zFract="0.49420375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1608"
                           xFract="0.96097157"
                           y3="3.02763"
                           yFract="0.68439598"
                           z3="10.44817"
                           zFract="0.62045338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3737"
                           xFract="0.37758682"
                           y3="3.9880"
                           yFract="0.90148668"
                           z3="4.16027"
                           zFract="0.24705318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77381"
                           xFract="0.8160544"
                           y3="0.6837"
                           yFract="0.15455111"
                           z3="6.31317"
                           zFract="0.37490084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.42469"
                           xFract="0.8999719"
                           y3="2.03086"
                           yFract="0.45907634"
                           z3="16.82226"
                           zFract="0.99897189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12161"
                           xFract="0.54634056"
                           y3="1.15907"
                           yFract="0.26200806"
                           z3="2.13728"
                           zFract="0.12692008"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46226"
                           xFract="0.31897652"
                           y3="3.62283"
                           yFract="0.81894004"
                           z3="12.69255"
                           zFract="0.75373349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47355"
                           xFract="0.04688272"
                           y3="1.23501"
                           yFract="0.27917371"
                           z3="14.84623"
                           zFract="0.88162747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.2936"
                           xFract="0.54673059"
                           y3="4.32872"
                           yFract="0.97850653"
                           z3="8.44673"
                           zFract="0.50160001"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.78707"
                           xFract="0.42055616"
                           y3="0.62562"
                           yFract="0.1414217"
                           z3="10.48087"
                           zFract="0.62239524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96666"
                           xFract="0.39598126"
                           y3="1.82918"
                           yFract="0.41348606"
                           z3="4.14518"
                           zFract="0.24615707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54064"
                           xFract="0.83107336"
                           y3="2.95249"
                           yFract="0.66741046"
                           z3="6.33102"
                           zFract="0.37596084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15187"
                           xFract="0.89323063"
                           y3="4.1758"
                           yFract="0.9439394"
                           z3="0.0160"
                           zFract="0.00095014"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.86273"
                           xFract="0.55187322"
                           y3="3.38846"
                           yFract="0.76596104"
                           z3="2.22285"
                           zFract="0.13200157"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79504"
                           xFract="0.30104764"
                           y3="1.2865"
                           yFract="0.2908133"
                           z3="12.6752"
                           zFract="0.75270318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72357"
                           xFract="0.04412227"
                           y3="3.37568"
                           yFract="0.76307155"
                           z3="14.67843"
                           zFract="0.87166284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.63343"
                           xFract="0.56468106"
                           y3="2.16689"
                           yFract="0.4898255"
                           z3="8.44738"
                           zFract="0.50163861"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51416"
                           xFract="0.4169145"
                           y3="2.79814"
                           yFract="0.63251922"
                           z3="10.55945"
                           zFract="0.62706163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s1s9;s5s6s8;s5s6;s7s10;s5s8;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.814">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07614"
                           xFract="0.87673711"
                           y3="4.16104"
                           yFract="0.94060289"
                           z3="4.3118"
                           zFract="0.25605162"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4325"
                           xFract="0.35366316"
                           y3="0.64791"
                           yFract="0.14646027"
                           z3="6.2898"
                           zFract="0.37351304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95159"
                           xFract="0.41282065"
                           y3="2.00427"
                           yFract="0.45306513"
                           z3="0.15006"
                           zFract="0.00891115"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.42419"
                           xFract="0.0548955"
                           y3="1.22041"
                           yFract="0.27587339"
                           z3="2.17516"
                           zFract="0.12916955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02735"
                           xFract="0.77025428"
                           y3="3.30343"
                           yFract="0.74674027"
                           z3="12.47203"
                           zFract="0.74063814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14785"
                           xFract="0.5668138"
                           y3="1.29476"
                           yFract="0.29268077"
                           z3="14.77153"
                           zFract="0.87719149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.17347"
                           xFract="0.07355424"
                           y3="4.41533"
                           yFract="0.99808417"
                           z3="8.42447"
                           zFract="0.50027813"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41316"
                           xFract="0.94126183"
                           y3="0.6841"
                           yFract="0.15464167"
                           z3="10.36419"
                           zFract="0.61546632"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.49071"
                           xFract="0.87770819"
                           y3="1.71953"
                           yFract="0.38870025"
                           z3="4.12636"
                           zFract="0.24503947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.14371"
                           xFract="0.30571229"
                           y3="2.95373"
                           yFract="0.66769017"
                           z3="6.21544"
                           zFract="0.36909725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44234"
                           xFract="0.39960098"
                           y3="4.30166"
                           yFract="0.97238946"
                           z3="0.13862"
                           zFract="0.0082318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.89834"
                           xFract="0.00002328"
                           y3="3.28822"
                           yFract="0.74330119"
                           z3="2.22913"
                           zFract="0.1323745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40479"
                           xFract="0.81710328"
                           y3="1.33214"
                           yFract="0.30113079"
                           z3="12.53679"
                           zFract="0.74448385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.80937"
                           xFract="0.54482813"
                           y3="3.41855"
                           yFract="0.77276286"
                           z3="14.63702"
                           zFract="0.86920375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.89994"
                           xFract="0.07105455"
                           y3="2.1874"
                           yFract="0.49446122"
                           z3="8.31712"
                           zFract="0.49390326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1668"
                           xFract="0.96139115"
                           y3="3.02095"
                           yFract="0.68288597"
                           z3="10.45243"
                           zFract="0.62070636"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.37706"
                           xFract="0.37759251"
                           y3="3.99387"
                           yFract="0.9028136"
                           z3="4.1753"
                           zFract="0.24794572"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76913"
                           xFract="0.81518908"
                           y3="0.68415"
                           yFract="0.15465283"
                           z3="6.3213"
                           zFract="0.37538363"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.43148"
                           xFract="0.9008027"
                           y3="2.02645"
                           yFract="0.45807946"
                           z3="16.81461"
                           zFract="0.9985176"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.10925"
                           xFract="0.54330379"
                           y3="1.15361"
                           yFract="0.26077382"
                           z3="2.12813"
                           zFract="0.12637672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46514"
                           xFract="0.31964921"
                           y3="3.63377"
                           yFract="0.82141303"
                           z3="12.68858"
                           zFract="0.75349773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46379"
                           xFract="0.04910533"
                           y3="1.23777"
                           yFract="0.27979761"
                           z3="14.83758"
                           zFract="0.8811138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29157"
                           xFract="0.54667"
                           y3="4.3317"
                           yFract="0.97918016"
                           z3="8.44578"
                           zFract="0.5015436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.7970"
                           xFract="0.42268546"
                           y3="0.62726"
                           yFract="0.14179242"
                           z3="10.46978"
                           zFract="0.62173667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96663"
                           xFract="0.39664111"
                           y3="1.83507"
                           yFract="0.4148175"
                           z3="4.15745"
                           zFract="0.24688572"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52936"
                           xFract="0.83028134"
                           y3="2.96502"
                           yFract="0.67024286"
                           z3="6.31882"
                           zFract="0.37523636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16112"
                           xFract="0.8952822"
                           y3="4.17793"
                           yFract="0.94442089"
                           z3="0.02253"
                           zFract="0.00133792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.85667"
                           xFract="0.55049926"
                           y3="3.3868"
                           yFract="0.76558579"
                           z3="2.23812"
                           zFract="0.13290836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79306"
                           xFract="0.3006962"
                           y3="1.28682"
                           yFract="0.29088563"
                           z3="12.68134"
                           zFract="0.75306779"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72136"
                           xFract="0.04553936"
                           y3="3.38439"
                           yFract="0.76504044"
                           z3="14.67491"
                           zFract="0.87145381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.63859"
                           xFract="0.56586979"
                           y3="2.16847"
                           yFract="0.49018266"
                           z3="8.43283"
                           zFract="0.50077458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5024"
                           xFract="0.41277791"
                           y3="2.78191"
                           yFract="0.62885042"
                           z3="10.5746"
                           zFract="0.62796129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.815">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07382"
                           xFract="0.87553697"
                           y3="4.15444"
                           yFract="0.93911096"
                           z3="4.3209"
                           zFract="0.25659202"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43712"
                           xFract="0.35426017"
                           y3="0.64519"
                           yFract="0.14584541"
                           z3="6.29004"
                           zFract="0.37352729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95014"
                           xFract="0.41228249"
                           y3="2.00202"
                           yFract="0.45255651"
                           z3="0.14317"
                           zFract="0.008502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41795"
                           xFract="0.0561442"
                           y3="1.22065"
                           yFract="0.27592765"
                           z3="2.16193"
                           zFract="0.1283839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01553"
                           xFract="0.7684207"
                           y3="3.30768"
                           yFract="0.74770098"
                           z3="12.46387"
                           zFract="0.74015357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14141"
                           xFract="0.56372659"
                           y3="1.2786"
                           yFract="0.2890278"
                           z3="14.76933"
                           zFract="0.87706084"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.1643"
                           xFract="0.07584784"
                           y3="4.41974"
                           yFract="0.99908105"
                           z3="8.43275"
                           zFract="0.50076983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41553"
                           xFract="0.94222876"
                           y3="0.68855"
                           yFract="0.15564759"
                           z3="10.36789"
                           zFract="0.61568604"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.47622"
                           xFract="0.873999"
                           y3="1.71181"
                           yFract="0.38695515"
                           z3="4.12211"
                           zFract="0.24478709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.13452"
                           xFract="0.30752041"
                           y3="2.95381"
                           yFract="0.66770825"
                           z3="6.22411"
                           zFract="0.36961211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44293"
                           xFract="0.398735"
                           y3="4.29502"
                           yFract="0.97088849"
                           z3="0.13518"
                           zFract="0.00802752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.90052"
                           xFract="0.00084318"
                           y3="3.29925"
                           yFract="0.74579452"
                           z3="2.2306"
                           zFract="0.13246179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40286"
                           xFract="0.81688143"
                           y3="1.33352"
                           yFract="0.30144273"
                           z3="12.53508"
                           zFract="0.7443823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81152"
                           xFract="0.54519025"
                           y3="3.41803"
                           yFract="0.77264532"
                           z3="14.63915"
                           zFract="0.86933024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.88534"
                           xFract="0.07336568"
                           y3="2.18256"
                           yFract="0.49336715"
                           z3="8.31267"
                           zFract="0.493639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17247"
                           xFract="0.9615585"
                           y3="3.01261"
                           yFract="0.68100071"
                           z3="10.45642"
                           zFract="0.6209433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38141"
                           xFract="0.37747334"
                           y3="4.00035"
                           yFract="0.9042784"
                           z3="4.1898"
                           zFract="0.24880679"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76557"
                           xFract="0.81458145"
                           y3="0.68494"
                           yFract="0.15483141"
                           z3="6.33002"
                           zFract="0.37590146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.43875"
                           xFract="0.90172408"
                           y3="2.02201"
                           yFract="0.4570758"
                           z3="16.80764"
                           zFract="0.9981037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.09691"
                           xFract="0.54020651"
                           y3="1.14758"
                           yFract="0.25941074"
                           z3="2.1192"
                           zFract="0.12584642"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.46845"
                           xFract="0.32019929"
                           y3="3.64437"
                           yFract="0.82380916"
                           z3="12.68327"
                           zFract="0.7531824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45353"
                           xFract="0.05138062"
                           y3="1.24013"
                           yFract="0.28033109"
                           z3="14.8286"
                           zFract="0.88058053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.2903"
                           xFract="0.54675367"
                           y3="4.33464"
                           yFract="0.97984475"
                           z3="8.44458"
                           zFract="0.50147234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80781"
                           xFract="0.4251012"
                           y3="0.62991"
                           yFract="0.14239145"
                           z3="10.45949"
                           zFract="0.62112561"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96649"
                           xFract="0.39729863"
                           y3="1.84113"
                           yFract="0.41618736"
                           z3="4.17063"
                           zFract="0.2476684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.51791"
                           xFract="0.82939953"
                           y3="2.97705"
                           yFract="0.67296224"
                           z3="6.30664"
                           zFract="0.37451306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17007"
                           xFract="0.89730894"
                           y3="4.18036"
                           yFract="0.94497019"
                           z3="0.02912"
                           zFract="0.00172926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84987"
                           xFract="0.54901434"
                           y3="3.38544"
                           yFract="0.76527836"
                           z3="2.25233"
                           zFract="0.1337522"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79035"
                           xFract="0.30015098"
                           y3="1.28669"
                           yFract="0.29085624"
                           z3="12.68732"
                           zFract="0.75342291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71949"
                           xFract="0.046995"
                           y3="3.39403"
                           yFract="0.76721956"
                           z3="14.67201"
                           zFract="0.8712816"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.64381"
                           xFract="0.56707026"
                           y3="2.17005"
                           yFract="0.49053982"
                           z3="8.41835"
                           zFract="0.4999147"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.49112"
                           xFract="0.40880197"
                           y3="2.76627"
                           yFract="0.625315"
                           z3="10.5894"
                           zFract="0.62884018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s16s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.816">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07295"
                           xFract="0.87451106"
                           y3="4.14687"
                           yFract="0.93739976"
                           z3="4.32914"
                           zFract="0.25708134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43993"
                           xFract="0.35464638"
                           y3="0.64374"
                           yFract="0.14551764"
                           z3="6.2905"
                           zFract="0.3735546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94772"
                           xFract="0.41160981"
                           y3="2.00026"
                           yFract="0.45215866"
                           z3="0.13541"
                           zFract="0.00804118"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41169"
                           xFract="0.05734821"
                           y3="1.22046"
                           yFract="0.2758847"
                           z3="2.14773"
                           zFract="0.12754065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0039"
                           xFract="0.76682098"
                           y3="3.31367"
                           yFract="0.74905502"
                           z3="12.45655"
                           zFract="0.73971888"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13466"
                           xFract="0.56050409"
                           y3="1.26178"
                           yFract="0.28522564"
                           z3="14.7672"
                           zFract="0.87693435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.15547"
                           xFract="0.07801951"
                           y3="4.42366"
                           yFract="0.99996716"
                           z3="8.43985"
                           zFract="0.50119145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41675"
                           xFract="0.9429423"
                           y3="0.69275"
                           yFract="0.156597"
                           z3="10.37264"
                           zFract="0.61596812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.46096"
                           xFract="0.87035043"
                           y3="1.70596"
                           yFract="0.38563275"
                           z3="4.1189"
                           zFract="0.24459646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.12379"
                           xFract="0.30945369"
                           y3="2.95233"
                           yFract="0.6673737"
                           z3="6.23313"
                           zFract="0.37014775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44303"
                           xFract="0.39781235"
                           y3="4.28703"
                           yFract="0.96908235"
                           z3="0.13084"
                           zFract="0.00776979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.90129"
                           xFract="0.00202501"
                           y3="3.31104"
                           yFract="0.74845965"
                           z3="2.23151"
                           zFract="0.13251583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40109"
                           xFract="0.81666264"
                           y3="1.33465"
                           yFract="0.30169817"
                           z3="12.53352"
                           zFract="0.74428966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81414"
                           xFract="0.54567264"
                           y3="3.41776"
                           yFract="0.77258428"
                           z3="14.6426"
                           zFract="0.86953512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.87134"
                           xFract="0.07549831"
                           y3="2.17718"
                           yFract="0.492151"
                           z3="8.30893"
                           zFract="0.49341691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17773"
                           xFract="0.9614738"
                           y3="3.00275"
                           yFract="0.67877186"
                           z3="10.46009"
                           zFract="0.62116124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.38679"
                           xFract="0.37720904"
                           y3="4.00733"
                           yFract="0.90585622"
                           z3="4.20365"
                           zFract="0.24962925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76319"
                           xFract="0.81425229"
                           y3="0.68615"
                           yFract="0.15510493"
                           z3="6.33925"
                           zFract="0.37644957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.44644"
                           xFract="0.90272316"
                           y3="2.01753"
                           yFract="0.4560631"
                           z3="16.80135"
                           zFract="0.99773017"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.08471"
                           xFract="0.53708577"
                           y3="1.1411"
                           yFract="0.25794593"
                           z3="2.11061"
                           zFract="0.12533631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.47217"
                           xFract="0.32062729"
                           y3="3.6546"
                           yFract="0.82612165"
                           z3="12.67673"
                           zFract="0.75279403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44294"
                           xFract="0.05367643"
                           y3="1.2421"
                           yFract="0.28077641"
                           z3="14.8194"
                           zFract="0.8800342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.28989"
                           xFract="0.54699327"
                           y3="4.33747"
                           yFract="0.98048447"
                           z3="8.44315"
                           zFract="0.50138742"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81943"
                           xFract="0.42778514"
                           y3="0.63353"
                           yFract="0.14320976"
                           z3="10.4501"
                           zFract="0.620568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96615"
                           xFract="0.39792718"
                           y3="1.84728"
                           yFract="0.41757756"
                           z3="4.18457"
                           zFract="0.24849621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50649"
                           xFract="0.82845125"
                           y3="2.98844"
                           yFract="0.67553694"
                           z3="6.29466"
                           zFract="0.37380164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17864"
                           xFract="0.89929069"
                           y3="4.18305"
                           yFract="0.94557827"
                           z3="0.03571"
                           zFract="0.0021206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.84237"
                           xFract="0.54742969"
                           y3="3.38441"
                           yFract="0.76504553"
                           z3="2.2654"
                           zFract="0.13452835"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78694"
                           xFract="0.29941787"
                           y3="1.28611"
                           yFract="0.29072513"
                           z3="12.69304"
                           zFract="0.75376258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71802"
                           xFract="0.04845597"
                           y3="3.40441"
                           yFract="0.76956596"
                           z3="14.66972"
                           zFract="0.87114561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.64909"
                           xFract="0.568287"
                           y3="2.17167"
                           yFract="0.49090602"
                           z3="8.40404"
                           zFract="0.49906491"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.48049"
                           xFract="0.40503465"
                           y3="2.75135"
                           yFract="0.62194234"
                           z3="10.60368"
                           zFract="0.62968818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8;s1s2s4s9s10s17s20;s1s2s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s21s22s24;s14s21s22;s2s15s23s24s26;s5s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.817">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07344"
                           xFract="0.87367113"
                           y3="4.13859"
                           yFract="0.93552807"
                           z3="4.33634"
                           zFract="0.25750891"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44087"
                           xFract="0.35481006"
                           y3="0.64356"
                           yFract="0.14547695"
                           z3="6.29123"
                           zFract="0.37359795"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94442"
                           xFract="0.41082816"
                           y3="1.99906"
                           yFract="0.4518874"
                           z3="0.12681"
                           zFract="0.00753048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.40556"
                           xFract="0.0584827"
                           y3="1.21988"
                           yFract="0.27575359"
                           z3="2.13282"
                           zFract="0.12665523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99257"
                           xFract="0.76547439"
                           y3="3.32138"
                           yFract="0.75079786"
                           z3="12.4501"
                           zFract="0.73933585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12776"
                           xFract="0.55719911"
                           y3="1.24449"
                           yFract="0.28131724"
                           z3="14.76518"
                           zFract="0.8768144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.40704"
                           xFract="0.08004465"
                           y3="0.00319"
                           yFract="0.00072119"
                           z3="8.44575"
                           zFract="0.50154182"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41682"
                           xFract="0.94337984"
                           y3="0.6965"
                           yFract="0.15744469"
                           z3="10.37839"
                           zFract="0.61630957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.44515"
                           xFract="0.86680216"
                           y3="1.70195"
                           yFract="0.38472629"
                           z3="4.11661"
                           zFract="0.24446048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.11164"
                           xFract="0.31149316"
                           y3="2.94933"
                           yFract="0.66669555"
                           z3="6.24244"
                           zFract="0.37070061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44258"
                           xFract="0.39685044"
                           y3="4.27774"
                           yFract="0.96698235"
                           z3="0.12559"
                           zFract="0.00745803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.9007"
                           xFract="0.00353976"
                           y3="3.32342"
                           yFract="0.75125814"
                           z3="2.2319"
                           zFract="0.13253899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39945"
                           xFract="0.81644896"
                           y3="1.3356"
                           yFract="0.30191292"
                           z3="12.53216"
                           zFract="0.7442089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81724"
                           xFract="0.54627499"
                           y3="3.41772"
                           yFract="0.77257524"
                           z3="14.64729"
                           zFract="0.86981363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.85806"
                           xFract="0.07743574"
                           y3="2.17132"
                           yFract="0.49082635"
                           z3="8.30601"
                           zFract="0.49324351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18252"
                           xFract="0.96114224"
                           y3="2.99152"
                           yFract="0.67623332"
                           z3="10.46337"
                           zFract="0.62135602"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.3932"
                           xFract="0.37678718"
                           y3="4.0147"
                           yFract="0.90752221"
                           z3="4.21677"
                           zFract="0.25040837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76205"
                           xFract="0.81422578"
                           y3="0.68789"
                           yFract="0.15549826"
                           z3="6.34885"
                           zFract="0.37701966"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.45442"
                           xFract="0.90377562"
                           y3="2.01302"
                           yFract="0.45504361"
                           z3="16.79571"
                           zFract="0.99739525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07278"
                           xFract="0.53398173"
                           y3="1.1343"
                           yFract="0.25640879"
                           z3="2.10246"
                           zFract="0.12485234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4763"
                           xFract="0.32092417"
                           y3="3.66438"
                           yFract="0.82833241"
                           z3="12.66908"
                           zFract="0.75233975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43219"
                           xFract="0.05596061"
                           y3="1.24369"
                           yFract="0.28113583"
                           z3="14.81004"
                           zFract="0.87947836"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29043"
                           xFract="0.5473985"
                           y3="4.34012"
                           yFract="0.9810835"
                           z3="8.44153"
                           zFract="0.50129122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8317"
                           xFract="0.43069917"
                           y3="0.63806"
                           yFract="0.14423377"
                           z3="10.44173"
                           zFract="0.62007095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96551"
                           xFract="0.39849925"
                           y3="1.85345"
                           yFract="0.41897229"
                           z3="4.19913"
                           zFract="0.24936084"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4953"
                           xFract="0.82745758"
                           y3="2.99903"
                           yFract="0.67793081"
                           z3="6.28306"
                           zFract="0.37311279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18677"
                           xFract="0.90120664"
                           y3="4.18592"
                           yFract="0.94622703"
                           z3="0.04223"
                           zFract="0.00250778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83423"
                           xFract="0.54575592"
                           y3="3.3837"
                           yFract="0.76488503"
                           z3="2.27728"
                           zFract="0.13523383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78287"
                           xFract="0.29850808"
                           y3="1.28511"
                           yFract="0.29049908"
                           z3="12.69842"
                           zFract="0.75408207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71701"
                           xFract="0.04989132"
                           y3="3.41536"
                           yFract="0.77204121"
                           z3="14.66803"
                           zFract="0.87104525"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.65445"
                           xFract="0.56953183"
                           y3="2.1734"
                           yFract="0.49129709"
                           z3="8.39002"
                           zFract="0.49823235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.47066"
                           xFract="0.40151663"
                           y3="2.73725"
                           yFract="0.61875503"
                           z3="10.61727"
                           zFract="0.63049521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8;s1s2s4s9s10s17s20;s1s2s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.818">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0752"
                           xFract="0.8730301"
                           y3="4.12987"
                           yFract="0.93355692"
                           z3="4.34229"
                           zFract="0.25786224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43994"
                           xFract="0.35474554"
                           y3="0.6446"
                           yFract="0.14571205"
                           z3="6.29231"
                           zFract="0.37366209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94037"
                           xFract="0.40996523"
                           y3="1.99844"
                           yFract="0.45174725"
                           z3="0.11738"
                           zFract="0.00697049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39976"
                           xFract="0.05951754"
                           y3="1.21899"
                           yFract="0.27555241"
                           z3="2.11744"
                           zFract="0.12574191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9816"
                           xFract="0.76438476"
                           y3="3.33074"
                           yFract="0.75291369"
                           z3="12.44457"
                           zFract="0.73900746"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12089"
                           xFract="0.55386384"
                           y3="1.22688"
                           yFract="0.2773365"
                           z3="14.76327"
                           zFract="0.87670098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.41501"
                           xFract="0.0819078"
                           y3="0.00587"
                           yFract="0.001327"
                           z3="8.45046"
                           zFract="0.50182152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4158"
                           xFract="0.94353054"
                           y3="0.6996"
                           yFract="0.15814544"
                           z3="10.38504"
                           zFract="0.61670448"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.42898"
                           xFract="0.86338347"
                           y3="1.69971"
                           yFract="0.38421993"
                           z3="4.11515"
                           zFract="0.24437377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.0982"
                           xFract="0.31362241"
                           y3="2.94489"
                           yFract="0.6656919"
                           z3="6.25195"
                           zFract="0.37126535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44152"
                           xFract="0.39586667"
                           y3="4.2672"
                           yFract="0.96459978"
                           z3="0.11947"
                           zFract="0.0070946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.8988"
                           xFract="0.00535504"
                           y3="3.33619"
                           yFract="0.7541448"
                           z3="2.23178"
                           zFract="0.13253186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39791"
                           xFract="0.81624356"
                           y3="1.33645"
                           yFract="0.30210506"
                           z3="12.53102"
                           zFract="0.7441412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82079"
                           xFract="0.5469903"
                           y3="3.4179"
                           yFract="0.77261593"
                           z3="14.65315"
                           zFract="0.87016162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.84558"
                           xFract="0.07916682"
                           y3="2.16502"
                           yFract="0.48940224"
                           z3="8.30402"
                           zFract="0.49312533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18676"
                           xFract="0.96056738"
                           y3="2.97909"
                           yFract="0.67342352"
                           z3="10.46623"
                           zFract="0.62152586"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40062"
                           xFract="0.37620038"
                           y3="4.02236"
                           yFract="0.90925375"
                           z3="4.22911"
                           zFract="0.25114117"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76215"
                           xFract="0.81450758"
                           y3="0.69021"
                           yFract="0.15602269"
                           z3="6.35869"
                           zFract="0.37760399"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.46261"
                           xFract="0.90486806"
                           y3="2.0085"
                           yFract="0.45402187"
                           z3="16.79071"
                           zFract="0.99709833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06123"
                           xFract="0.53093286"
                           y3="1.12733"
                           yFract="0.25483322"
                           z3="2.09484"
                           zFract="0.12439983"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48082"
                           xFract="0.32108819"
                           y3="3.67366"
                           yFract="0.83043015"
                           z3="12.66046"
                           zFract="0.75182786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42148"
                           xFract="0.05819514"
                           y3="1.24491"
                           yFract="0.28141161"
                           z3="14.80065"
                           zFract="0.87892075"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29197"
                           xFract="0.5479735"
                           y3="4.34254"
                           yFract="0.98163054"
                           z3="8.43975"
                           zFract="0.50118551"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84452"
                           xFract="0.43381808"
                           y3="0.64345"
                           yFract="0.14545218"
                           z3="10.43445"
                           zFract="0.61963864"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96445"
                           xFract="0.39898345"
                           y3="1.85957"
                           yFract="0.42035572"
                           z3="4.21416"
                           zFract="0.25025338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.48454"
                           xFract="0.82644071"
                           y3="3.00867"
                           yFract="0.68010992"
                           z3="6.27206"
                           zFract="0.37245956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19438"
                           xFract="0.90303322"
                           y3="4.1889"
                           yFract="0.94690066"
                           z3="0.0486"
                           zFract="0.00288606"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82553"
                           xFract="0.54400869"
                           y3="3.38331"
                           yFract="0.76479687"
                           z3="2.28793"
                           zFract="0.13586627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77818"
                           xFract="0.29743623"
                           y3="1.28375"
                           yFract="0.29019166"
                           z3="12.70334"
                           zFract="0.75437424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71649"
                           xFract="0.05127256"
                           y3="3.42668"
                           yFract="0.77460009"
                           z3="14.66692"
                           zFract="0.87097933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.65991"
                           xFract="0.57081093"
                           y3="2.17526"
                           yFract="0.49171754"
                           z3="8.37639"
                           zFract="0.49742295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.46178"
                           xFract="0.39829083"
                           y3="2.72409"
                           yFract="0.61578021"
                           z3="10.63003"
                           zFract="0.63125295"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8;s1s2s4s9s10s17s20;s1s2s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.819">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07811"
                           xFract="0.8725995"
                           y3="4.12102"
                           yFract="0.93155637"
                           z3="4.34678"
                           zFract="0.25812887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43715"
                           xFract="0.35444801"
                           y3="0.6468"
                           yFract="0.14620935"
                           z3="6.29379"
                           zFract="0.37374998"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93569"
                           xFract="0.40904793"
                           y3="1.99843"
                           yFract="0.45174499"
                           z3="0.10716"
                           zFract="0.00636358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39447"
                           xFract="0.06042429"
                           y3="1.21785"
                           yFract="0.27529471"
                           z3="2.10181"
                           zFract="0.12481374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97108"
                           xFract="0.76355955"
                           y3="3.34166"
                           yFract="0.75538215"
                           z3="12.43998"
                           zFract="0.73873489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11419"
                           xFract="0.55054715"
                           y3="1.20914"
                           yFract="0.27332637"
                           z3="14.7615"
                           zFract="0.87659587"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.42248"
                           xFract="0.0835917"
                           y3="0.00783"
                           yFract="0.00177006"
                           z3="8.45404"
                           zFract="0.50203411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41375"
                           xFract="0.94338353"
                           y3="0.70185"
                           yFract="0.15865405"
                           z3="10.39252"
                           zFract="0.61714867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.41269"
                           xFract="0.86013117"
                           y3="1.69915"
                           yFract="0.38409334"
                           z3="4.11441"
                           zFract="0.24432983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.08363"
                           xFract="0.3158248"
                           y3="2.93914"
                           yFract="0.66439211"
                           z3="6.26159"
                           zFract="0.37183782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4398"
                           xFract="0.39488212"
                           y3="4.25551"
                           yFract="0.96195726"
                           z3="0.11252"
                           zFract="0.00668188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.89567"
                           xFract="0.00743372"
                           y3="3.34916"
                           yFract="0.75707667"
                           z3="2.23118"
                           zFract="0.13249623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39643"
                           xFract="0.81604876"
                           y3="1.33729"
                           yFract="0.30229494"
                           z3="12.53015"
                           zFract="0.74408954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82479"
                           xFract="0.5478197"
                           y3="3.41831"
                           yFract="0.77270861"
                           z3="14.66007"
                           zFract="0.87057255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.83399"
                           xFract="0.08068186"
                           y3="2.15835"
                           yFract="0.48789449"
                           z3="8.30305"
                           zFract="0.49306773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19038"
                           xFract="0.95975699"
                           y3="2.96565"
                           yFract="0.67038542"
                           z3="10.46861"
                           zFract="0.62166719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.40901"
                           xFract="0.37544064"
                           y3="4.03017"
                           yFract="0.9110192"
                           z3="4.24061"
                           zFract="0.25182408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76349"
                           xFract="0.81510559"
                           y3="0.69318"
                           yFract="0.15669406"
                           z3="6.36862"
                           zFract="0.37819368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.47087"
                           xFract="0.90597307"
                           y3="2.00397"
                           yFract="0.45299787"
                           z3="16.78631"
                           zFract="0.99683704"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05019"
                           xFract="0.52797931"
                           y3="1.12032"
                           yFract="0.25324861"
                           z3="2.08782"
                           zFract="0.12398295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.48572"
                           xFract="0.32111565"
                           y3="3.68239"
                           yFract="0.83240357"
                           z3="12.65102"
                           zFract="0.75126727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4110"
                           xFract="0.06034509"
                           y3="1.24578"
                           yFract="0.28160828"
                           z3="14.79131"
                           zFract="0.8783661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29455"
                           xFract="0.54871592"
                           y3="4.34464"
                           yFract="0.98210525"
                           z3="8.43785"
                           zFract="0.50107268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85772"
                           xFract="0.43709615"
                           y3="0.64959"
                           yFract="0.14684013"
                           z3="10.42835"
                           zFract="0.61927639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96287"
                           xFract="0.39935343"
                           y3="1.86558"
                           yFract="0.42171428"
                           z3="4.22947"
                           zFract="0.25116255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47443"
                           xFract="0.82542676"
                           y3="3.01721"
                           yFract="0.68204039"
                           z3="6.26185"
                           zFract="0.37185326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20141"
                           xFract="0.90475078"
                           y3="4.19192"
                           yFract="0.94758334"
                           z3="0.05474"
                           zFract="0.00325068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.81634"
                           xFract="0.54220283"
                           y3="3.38325"
                           yFract="0.76478331"
                           z3="2.29732"
                           zFract="0.13642389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77293"
                           xFract="0.29621858"
                           y3="1.28207"
                           yFract="0.28981189"
                           z3="12.7077"
                           zFract="0.75463315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71649"
                           xFract="0.05257122"
                           y3="3.43817"
                           yFract="0.7771974"
                           z3="14.66637"
                           zFract="0.87094667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.66549"
                           xFract="0.57213274"
                           y3="2.17729"
                           yFract="0.49217643"
                           z3="8.36326"
                           zFract="0.49664324"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.45399"
                           xFract="0.39539483"
                           y3="2.71196"
                           yFract="0.61303823"
                           z3="10.64182"
                           zFract="0.63195308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.820">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0820"
                           xFract="0.87237997"
                           y3="4.11234"
                           yFract="0.92959426"
                           z3="4.34961"
                           zFract="0.25829693"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4326"
                           xFract="0.35392574"
                           y3="0.65006"
                           yFract="0.14694628"
                           z3="6.29572"
                           zFract="0.37386459"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93054"
                           xFract="0.40810642"
                           y3="1.99902"
                           yFract="0.45187836"
                           z3="0.09621"
                           zFract="0.00571333"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38985"
                           xFract="0.06118179"
                           y3="1.21655"
                           yFract="0.27500085"
                           z3="2.0862"
                           zFract="0.12388675"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9611"
                           xFract="0.76300733"
                           y3="3.35406"
                           yFract="0.75818516"
                           z3="12.43636"
                           zFract="0.73851992"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10783"
                           xFract="0.54730154"
                           y3="1.19144"
                           yFract="0.26932529"
                           z3="14.75988"
                           zFract="0.87649966"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.4294"
                           xFract="0.08508089"
                           y3="0.00902"
                           yFract="0.00203906"
                           z3="8.45654"
                           zFract="0.50218257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41076"
                           xFract="0.94293382"
                           y3="0.70305"
                           yFract="0.15892531"
                           z3="10.40073"
                           zFract="0.61763621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3965"
                           xFract="0.85707928"
                           y3="1.70019"
                           yFract="0.38432843"
                           z3="4.1143"
                           zFract="0.2443233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.06808"
                           xFract="0.3180902"
                           y3="2.93225"
                           yFract="0.66283463"
                           z3="6.27127"
                           zFract="0.37241265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43741"
                           xFract="0.39390893"
                           y3="4.24276"
                           yFract="0.95907513"
                           z3="0.10477"
                           zFract="0.00622165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.89141"
                           xFract="0.00973362"
                           y3="3.36213"
                           yFract="0.76000854"
                           z3="2.23014"
                           zFract="0.13243448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39493"
                           xFract="0.81585797"
                           y3="1.3382"
                           yFract="0.30250065"
                           z3="12.5296"
                           zFract="0.74405688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.82919"
                           xFract="0.54874888"
                           y3="3.41891"
                           yFract="0.77284425"
                           z3="14.66792"
                           zFract="0.87103872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.82335"
                           xFract="0.08197475"
                           y3="2.15136"
                           yFract="0.4863144"
                           z3="8.3032"
                           zFract="0.49307664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19332"
                           xFract="0.95872193"
                           y3="2.9514"
                           yFract="0.66716421"
                           z3="10.47051"
                           zFract="0.62178002"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.4183"
                           xFract="0.3745081"
                           y3="4.03801"
                           yFract="0.91279143"
                           z3="4.25126"
                           zFract="0.25245652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76602"
                           xFract="0.81601341"
                           y3="0.69683"
                           yFract="0.15751914"
                           z3="6.3785"
                           zFract="0.37878039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.47908"
                           xFract="0.90706604"
                           y3="1.99942"
                           yFract="0.45196934"
                           z3="16.78247"
                           zFract="0.996609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03974"
                           xFract="0.52515257"
                           y3="1.11341"
                           yFract="0.2516866"
                           z3="2.08144"
                           zFract="0.12360408"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.4910"
                           xFract="0.32100091"
                           y3="3.69052"
                           yFract="0.83424135"
                           z3="12.64091"
                           zFract="0.7506669"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.40092"
                           xFract="0.06237943"
                           y3="1.24632"
                           yFract="0.28173035"
                           z3="14.78214"
                           zFract="0.87782155"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.29819"
                           xFract="0.5496263"
                           y3="4.34639"
                           yFract="0.98250083"
                           z3="8.43586"
                           zFract="0.50095451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87114"
                           xFract="0.44049415"
                           y3="0.65641"
                           yFract="0.14838179"
                           z3="10.42348"
                           zFract="0.6189872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.96067"
                           xFract="0.39958394"
                           y3="1.87143"
                           yFract="0.42303667"
                           z3="4.24489"
                           zFract="0.25207825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.46516"
                           xFract="0.82443711"
                           y3="3.02451"
                           yFract="0.68369055"
                           z3="6.25264"
                           zFract="0.37130633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20783"
                           xFract="0.90634215"
                           y3="4.19488"
                           yFract="0.94825244"
                           z3="0.06058"
                           zFract="0.00359748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.80676"
                           xFract="0.54035453"
                           y3="3.38349"
                           yFract="0.76483756"
                           z3="2.30543"
                           zFract="0.13690549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76722"
                           xFract="0.29488376"
                           y3="1.28015"
                           yFract="0.28937787"
                           z3="12.7114"
                           zFract="0.75485287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71703"
                           xFract="0.05376304"
                           y3="3.44965"
                           yFract="0.77979246"
                           z3="14.66637"
                           zFract="0.87094667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.6712"
                           xFract="0.57350034"
                           y3="2.1795"
                           yFract="0.492676"
                           z3="8.35074"
                           zFract="0.49589975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.4474"
                           xFract="0.39286033"
                           y3="2.70095"
                           yFract="0.61054942"
                           z3="10.65252"
                           zFract="0.63258849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.821">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.08673"
                           xFract="0.87237687"
                           y3="4.10412"
                           yFract="0.92773613"
                           z3="4.35059"
                           zFract="0.25835513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42638"
                           xFract="0.35318392"
                           y3="0.65427"
                           yFract="0.14789794"
                           z3="6.29817"
                           zFract="0.37401008"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92507"
                           xFract="0.40717009"
                           y3="2.00021"
                           yFract="0.45214736"
                           z3="0.08456"
                           zFract="0.00502151"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38606"
                           xFract="0.06176776"
                           y3="1.21517"
                           yFract="0.2746889"
                           z3="2.0708"
                           zFract="0.12297224"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95172"
                           xFract="0.76272628"
                           y3="3.36782"
                           yFract="0.76129561"
                           z3="12.43372"
                           zFract="0.73836314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10196"
                           xFract="0.54417672"
                           y3="1.17396"
                           yFract="0.26537394"
                           z3="14.75843"
                           zFract="0.87641356"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.43575"
                           xFract="0.08636581"
                           y3="0.00939"
                           yFract="0.0021227"
                           z3="8.45807"
                           zFract="0.50227343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40695"
                           xFract="0.94218683"
                           y3="0.70304"
                           yFract="0.15892305"
                           z3="10.40953"
                           zFract="0.61815879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38063"
                           xFract="0.85425619"
                           y3="1.7027"
                           yFract="0.38489581"
                           z3="4.11473"
                           zFract="0.24434883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.05172"
                           xFract="0.32040567"
                           y3="2.9244"
                           yFract="0.66106014"
                           z3="6.28092"
                           zFract="0.37298571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43432"
                           xFract="0.39296653"
                           y3="4.22907"
                           yFract="0.95598051"
                           z3="0.09628"
                           zFract="0.00571748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.88611"
                           xFract="0.01221676"
                           y3="3.37492"
                           yFract="0.76289971"
                           z3="2.22868"
                           zFract="0.13234777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39337"
                           xFract="0.81567238"
                           y3="1.33926"
                           yFract="0.30274026"
                           z3="12.52942"
                           zFract="0.74404619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.83397"
                           xFract="0.54977505"
                           y3="3.41971"
                           yFract="0.77302509"
                           z3="14.67662"
                           zFract="0.87155536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.81373"
                           xFract="0.08303971"
                           y3="2.14412"
                           yFract="0.48467781"
                           z3="8.30457"
                           zFract="0.49315799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19552"
                           xFract="0.95747645"
                           y3="2.93657"
                           yFract="0.66381189"
                           z3="10.47188"
                           zFract="0.62186138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.42843"
                           xFract="0.37340095"
                           y3="4.04576"
                           yFract="0.91454331"
                           z3="4.26104"
                           zFract="0.2530373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76968"
                           xFract="0.81722044"
                           y3="0.70117"
                           yFract="0.1585002"
                           z3="6.38816"
                           zFract="0.37935404"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.48711"
                           xFract="0.90812151"
                           y3="1.99485"
                           yFract="0.4509363"
                           z3="16.77914"
                           zFract="0.99641126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03001"
                           xFract="0.52249277"
                           y3="1.10673"
                           yFract="0.25017659"
                           z3="2.07572"
                           zFract="0.12326441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49663"
                           xFract="0.32074305"
                           y3="3.69799"
                           yFract="0.83592994"
                           z3="12.63029"
                           zFract="0.75003624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.39146"
                           xFract="0.06426188"
                           y3="1.24659"
                           yFract="0.28179139"
                           z3="14.77326"
                           zFract="0.87729422"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3029"
                           xFract="0.55069755"
                           y3="4.34771"
                           yFract="0.98279922"
                           z3="8.43382"
                           zFract="0.50083337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88462"
                           xFract="0.44396944"
                           y3="0.66381"
                           yFract="0.15005456"
                           z3="10.41986"
                           zFract="0.61877223"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95773"
                           xFract="0.39964924"
                           y3="1.8771"
                           yFract="0.42431837"
                           z3="4.26025"
                           zFract="0.25299038"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45693"
                           xFract="0.82349733"
                           y3="3.03045"
                           yFract="0.68503328"
                           z3="6.24463"
                           zFract="0.37083066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21358"
                           xFract="0.90778766"
                           y3="4.19771"
                           yFract="0.94889217"
                           z3="0.06604"
                           zFract="0.00392171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.79689"
                           xFract="0.53848223"
                           y3="3.38402"
                           yFract="0.76495736"
                           z3="2.31228"
                           zFract="0.13731227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76112"
                           xFract="0.2934545"
                           y3="1.27807"
                           yFract="0.28890769"
                           z3="12.71435"
                           zFract="0.75502806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71812"
                           xFract="0.05482345"
                           y3="3.46092"
                           yFract="0.78234004"
                           z3="14.66686"
                           zFract="0.87097577"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.67706"
                           xFract="0.57491766"
                           y3="2.18189"
                           yFract="0.49321626"
                           z3="8.3389"
                           zFract="0.49519664"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.44213"
                           xFract="0.39072101"
                           y3="2.69115"
                           yFract="0.60833413"
                           z3="10.66204"
                           zFract="0.63315383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.822">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09211"
                           xFract="0.87258466"
                           y3="4.09664"
                           yFract="0.92604528"
                           z3="4.34957"
                           zFract="0.25829456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41862"
                           xFract="0.35223217"
                           y3="0.65929"
                           yFract="0.14903271"
                           z3="6.30118"
                           zFract="0.37418882"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91942"
                           xFract="0.40626181"
                           y3="2.00196"
                           yFract="0.45254294"
                           z3="0.07228"
                           zFract="0.00429227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38325"
                           xFract="0.06215963"
                           y3="1.21377"
                           yFract="0.27437243"
                           z3="2.05584"
                           zFract="0.12208386"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9430"
                           xFract="0.76271459"
                           y3="3.38282"
                           yFract="0.76468635"
                           z3="12.43207"
                           zFract="0.73826516"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09672"
                           xFract="0.54121705"
                           y3="1.15685"
                           yFract="0.26150622"
                           z3="14.75716"
                           zFract="0.87633814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.44153"
                           xFract="0.08744308"
                           y3="0.00891"
                           yFract="0.0020142"
                           z3="8.45871"
                           zFract="0.50231143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40243"
                           xFract="0.941146"
                           y3="0.70166"
                           yFract="0.1586111"
                           z3="10.41881"
                           zFract="0.61870987"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.36526"
                           xFract="0.85168582"
                           y3="1.70658"
                           yFract="0.38577288"
                           z3="4.11561"
                           zFract="0.24440109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.03474"
                           xFract="0.32275887"
                           y3="2.91581"
                           yFract="0.65911838"
                           z3="6.29045"
                           zFract="0.37355164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43052"
                           xFract="0.39207383"
                           y3="4.21459"
                           yFract="0.95270731"
                           z3="0.08713"
                           zFract="0.00517412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87988"
                           xFract="0.01484015"
                           y3="3.38734"
                           yFract="0.76570725"
                           z3="2.22682"
                           zFract="0.13223732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39167"
                           xFract="0.81548652"
                           y3="1.34056"
                           yFract="0.30303412"
                           z3="12.52966"
                           zFract="0.74406044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.83909"
                           xFract="0.55088474"
                           y3="3.42066"
                           yFract="0.77323983"
                           z3="14.68602"
                           zFract="0.87211357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.80515"
                           xFract="0.08388185"
                           y3="2.13671"
                           yFract="0.48300278"
                           z3="8.30723"
                           zFract="0.49331596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19693"
                           xFract="0.95603111"
                           y3="2.92134"
                           yFract="0.66036915"
                           z3="10.47273"
                           zFract="0.62191185"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.43929"
                           xFract="0.37212828"
                           y3="4.05331"
                           yFract="0.91624998"
                           z3="4.26996"
                           zFract="0.253567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77441"
                           xFract="0.81871719"
                           y3="0.70622"
                           yFract="0.15964175"
                           z3="6.39744"
                           zFract="0.37990512"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.49483"
                           xFract="0.90911515"
                           y3="1.99027"
                           yFract="0.44990099"
                           z3="16.77629"
                           zFract="0.99624201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02109"
                           xFract="0.5200311"
                           y3="1.1004"
                           yFract="0.24874569"
                           z3="2.07067"
                           zFract="0.12296452"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50262"
                           xFract="0.32033447"
                           y3="3.70475"
                           yFract="0.83745804"
                           z3="12.61932"
                           zFract="0.7493848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.38279"
                           xFract="0.06596142"
                           y3="1.24661"
                           yFract="0.28179591"
                           z3="14.76476"
                           zFract="0.87678946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.30865"
                           xFract="0.55191813"
                           y3="4.34855"
                           yFract="0.9829891"
                           z3="8.43178"
                           zFract="0.50071222"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89801"
                           xFract="0.44748024"
                           y3="0.67168"
                           yFract="0.15183358"
                           z3="10.41748"
                           zFract="0.61863089"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.95398"
                           xFract="0.39953111"
                           y3="1.88255"
                           yFract="0.42555034"
                           z3="4.27535"
                           zFract="0.25388708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44992"
                           xFract="0.82263024"
                           y3="3.03492"
                           yFract="0.68604372"
                           z3="6.23797"
                           zFract="0.37043517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21863"
                           xFract="0.90907013"
                           y3="4.20031"
                           yFract="0.9494799"
                           z3="0.07104"
                           zFract="0.00421863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78683"
                           xFract="0.53660213"
                           y3="3.38481"
                           yFract="0.76513594"
                           z3="2.31787"
                           zFract="0.13764423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75475"
                           xFract="0.29196447"
                           y3="1.27592"
                           yFract="0.28842168"
                           z3="12.71644"
                           zFract="0.75515217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71975"
                           xFract="0.05573293"
                           y3="3.47179"
                           yFract="0.7847972"
                           z3="14.6678"
                           zFract="0.87103159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.68307"
                           xFract="0.57638355"
                           y3="2.18445"
                           yFract="0.49379495"
                           z3="8.32786"
                           zFract="0.49454105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43826"
                           xFract="0.38899703"
                           y3="2.6826"
                           yFract="0.6064014"
                           z3="10.67027"
                           zFract="0.63364255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.823">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09798"
                           xFract="0.87299913"
                           y3="4.09014"
                           yFract="0.92457596"
                           z3="4.34643"
                           zFract="0.25810809"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4095"
                           xFract="0.35108878"
                           y3="0.66497"
                           yFract="0.15031667"
                           z3="6.30478"
                           zFract="0.37440261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91376"
                           xFract="0.40540922"
                           y3="2.00422"
                           yFract="0.45305381"
                           z3="0.05943"
                           zFract="0.00352919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38154"
                           xFract="0.06234519"
                           y3="1.21245"
                           yFract="0.27407405"
                           z3="2.04149"
                           zFract="0.1212317"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93499"
                           xFract="0.76296622"
                           y3="3.39892"
                           yFract="0.76832575"
                           z3="12.43141"
                           zFract="0.73822597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09224"
                           xFract="0.53846833"
                           y3="1.14029"
                           yFract="0.25776284"
                           z3="14.75606"
                           zFract="0.87627282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.44672"
                           xFract="0.08830652"
                           y3="0.00756"
                           yFract="0.00170904"
                           z3="8.4586"
                           zFract="0.5023049"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39736"
                           xFract="0.93982683"
                           y3="0.69877"
                           yFract="0.15795782"
                           z3="10.42845"
                           zFract="0.61928233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35057"
                           xFract="0.84938985"
                           y3="1.71171"
                           yFract="0.38693251"
                           z3="4.11687"
                           zFract="0.24447592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="-0.01732"
                           xFract="0.32513943"
                           y3="2.9067"
                           yFract="0.65705907"
                           z3="6.29982"
                           zFract="0.37410806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42603"
                           xFract="0.39123935"
                           y3="4.19943"
                           yFract="0.94928039"
                           z3="0.0774"
                           zFract="0.00459632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87282"
                           xFract="0.01756611"
                           y3="3.39923"
                           yFract="0.76839499"
                           z3="2.22458"
                           zFract="0.1321043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38976"
                           xFract="0.81529458"
                           y3="1.34217"
                           yFract="0.30339806"
                           z3="12.5304"
                           zFract="0.74410438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.84451"
                           xFract="0.55207012"
                           y3="3.42176"
                           yFract="0.77348849"
                           z3="14.69604"
                           zFract="0.87270859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.79764"
                           xFract="0.08450436"
                           y3="2.12921"
                           yFract="0.48130741"
                           z3="8.31126"
                           zFract="0.49355527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19749"
                           xFract="0.95440015"
                           y3="2.90594"
                           yFract="0.65688798"
                           z3="10.47305"
                           zFract="0.62193086"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.45077"
                           xFract="0.37069807"
                           y3="4.06054"
                           yFract="0.91788432"
                           z3="4.27806"
                           zFract="0.25404801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7801"
                           xFract="0.82047872"
                           y3="0.71195"
                           yFract="0.16093702"
                           z3="6.40617"
                           zFract="0.38042354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50213"
                           xFract="0.91002319"
                           y3="1.98566"
                           yFract="0.4488589"
                           z3="16.77387"
                           zFract="0.9960983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01304"
                           xFract="0.51779173"
                           y3="1.09453"
                           yFract="0.24741878"
                           z3="2.06626"
                           zFract="0.12270264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50894"
                           xFract="0.31977651"
                           y3="3.71076"
                           yFract="0.8388166"
                           z3="12.60815"
                           zFract="0.74872148"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.37508"
                           xFract="0.06745156"
                           y3="1.24644"
                           yFract="0.28175748"
                           z3="14.75675"
                           zFract="0.87631379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3154"
                           xFract="0.55327797"
                           y3="4.34889"
                           yFract="0.98306596"
                           z3="8.4298"
                           zFract="0.50059464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91114"
                           xFract="0.45098196"
                           y3="0.67992"
                           yFract="0.15369623"
                           z3="10.41633"
                           zFract="0.6185626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94931"
                           xFract="0.39920688"
                           y3="1.88777"
                           yFract="0.42673032"
                           z3="4.29003"
                           zFract="0.25475884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44429"
                           xFract="0.82186151"
                           y3="3.03787"
                           yFract="0.68671057"
                           z3="6.2328"
                           zFract="0.37012815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22298"
                           xFract="0.91018054"
                           y3="4.2026"
                           yFract="0.94999755"
                           z3="0.0755"
                           zFract="0.00448349"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.77669"
                           xFract="0.53473349"
                           y3="3.38584"
                           yFract="0.76536877"
                           z3="2.32224"
                           zFract="0.13790374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74819"
                           xFract="0.29043838"
                           y3="1.27378"
                           yFract="0.28793793"
                           z3="12.71757"
                           zFract="0.75521927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7219"
                           xFract="0.05647507"
                           y3="3.48208"
                           yFract="0.78712325"
                           z3="14.66915"
                           zFract="0.87111176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.68926"
                           xFract="0.57790163"
                           y3="2.18716"
                           yFract="0.49440754"
                           z3="8.31768"
                           zFract="0.49393652"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43586"
                           xFract="0.38770663"
                           y3="2.67534"
                           yFract="0.60476028"
                           z3="10.67715"
                           zFract="0.63405112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.824">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10418"
                           xFract="0.87361158"
                           y3="4.08482"
                           yFract="0.92337338"
                           z3="4.3411"
                           zFract="0.25779157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39918"
                           xFract="0.34976925"
                           y3="0.67117"
                           yFract="0.15171818"
                           z3="6.30902"
                           zFract="0.37465439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90824"
                           xFract="0.40463489"
                           y3="2.00693"
                           yFract="0.45366641"
                           z3="0.04609"
                           zFract="0.00273701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38104"
                           xFract="0.0623097"
                           y3="1.21127"
                           yFract="0.27380731"
                           z3="2.02793"
                           zFract="0.12042645"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92773"
                           xFract="0.76347656"
                           y3="3.41601"
                           yFract="0.77218894"
                           z3="12.43173"
                           zFract="0.73824497"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08864"
                           xFract="0.53597213"
                           y3="1.12444"
                           yFract="0.25417994"
                           z3="14.75515"
                           zFract="0.87621878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.45134"
                           xFract="0.08895891"
                           y3="0.00533"
                           yFract="0.00120495"
                           z3="8.45787"
                           zFract="0.50226155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39189"
                           xFract="0.93824851"
                           y3="0.69428"
                           yFract="0.15694285"
                           z3="10.43832"
                           zFract="0.61986845"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3367"
                           xFract="0.84738326"
                           y3="1.71798"
                           yFract="0.38834984"
                           z3="4.11845"
                           zFract="0.24456974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00034"
                           xFract="0.32753307"
                           y3="2.89729"
                           yFract="0.65493194"
                           z3="6.30897"
                           zFract="0.37465143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42085"
                           xFract="0.39048344"
                           y3="4.18377"
                           yFract="0.94574045"
                           z3="0.06717"
                           zFract="0.00398882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86504"
                           xFract="0.02035731"
                           y3="3.41045"
                           yFract="0.77093127"
                           z3="2.22198"
                           zFract="0.1319499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38758"
                           xFract="0.81509386"
                           y3="1.34417"
                           yFract="0.30385016"
                           z3="12.53168"
                           zFract="0.74418039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85021"
                           xFract="0.55332274"
                           y3="3.42297"
                           yFract="0.77376201"
                           z3="14.70654"
                           zFract="0.87333213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.7912"
                           xFract="0.084914"
                           y3="2.12168"
                           yFract="0.47960525"
                           z3="8.3167"
                           zFract="0.49387832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19719"
                           xFract="0.95260197"
                           y3="2.89055"
                           yFract="0.65340907"
                           z3="10.47285"
                           zFract="0.62191898"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.46276"
                           xFract="0.36912507"
                           y3="4.06739"
                           yFract="0.91943276"
                           z3="4.28536"
                           zFract="0.25448151"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78665"
                           xFract="0.82248321"
                           y3="0.71834"
                           yFract="0.16238148"
                           z3="6.41418"
                           zFract="0.38089921"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50886"
                           xFract="0.91081738"
                           y3="1.98103"
                           yFract="0.44781229"
                           z3="16.77182"
                           zFract="0.99597657"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00595"
                           xFract="0.51580699"
                           y3="1.08925"
                           yFract="0.24622523"
                           z3="2.06246"
                           zFract="0.12247698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51559"
                           xFract="0.31906467"
                           y3="3.71598"
                           yFract="0.83999657"
                           z3="12.59692"
                           zFract="0.7480546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36849"
                           xFract="0.06870661"
                           y3="1.24613"
                           yFract="0.28168741"
                           z3="14.74933"
                           zFract="0.87587316"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32309"
                           xFract="0.55475967"
                           y3="4.34868"
                           yFract="0.98301849"
                           z3="8.42793"
                           zFract="0.5004836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92385"
                           xFract="0.45442971"
                           y3="0.68841"
                           yFract="0.1556154"
                           z3="10.41635"
                           zFract="0.61856379"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.94368"
                           xFract="0.39866646"
                           y3="1.89274"
                           yFract="0.42785378"
                           z3="4.30409"
                           zFract="0.25559377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44021"
                           xFract="0.82122103"
                           y3="3.03927"
                           yFract="0.68702704"
                           z3="6.22919"
                           zFract="0.36991378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22661"
                           xFract="0.91110478"
                           y3="4.20449"
                           yFract="0.95042479"
                           z3="0.07935"
                           zFract="0.00471211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.76655"
                           xFract="0.53288858"
                           y3="3.38708"
                           yFract="0.76564907"
                           z3="2.32543"
                           zFract="0.13809317"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74155"
                           xFract="0.28890906"
                           y3="1.27175"
                           yFract="0.28747905"
                           z3="12.71768"
                           zFract="0.7552258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72457"
                           xFract="0.0570295"
                           y3="3.49161"
                           yFract="0.78927751"
                           z3="14.67086"
                           zFract="0.87121331"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.69562"
                           xFract="0.57946542"
                           y3="2.18998"
                           yFract="0.49504501"
                           z3="8.30848"
                           zFract="0.49339019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43496"
                           xFract="0.38685682"
                           y3="2.66938"
                           yFract="0.60341302"
                           z3="10.68262"
                           zFract="0.63437595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11;s1s3s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.825">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11056"
                           xFract="0.87440846"
                           y3="4.08082"
                           yFract="0.92246918"
                           z3="4.33356"
                           zFract="0.25734382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38785"
                           xFract="0.34829154"
                           y3="0.67772"
                           yFract="0.1531988"
                           z3="6.3139"
                           zFract="0.37494419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90301"
                           xFract="0.40395803"
                           y3="2.0100"
                           yFract="0.45436038"
                           z3="0.03235"
                           zFract="0.00192107"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38183"
                           xFract="0.06204542"
                           y3="1.2103"
                           yFract="0.27358804"
                           z3="2.01528"
                           zFract="0.11967524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92124"
                           xFract="0.76423372"
                           y3="3.43395"
                           yFract="0.77624428"
                           z3="12.43303"
                           zFract="0.73832217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08601"
                           xFract="0.53376302"
                           y3="1.10945"
                           yFract="0.25079146"
                           z3="14.75439"
                           zFract="0.87617365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.45542"
                           xFract="0.08940273"
                           y3="0.00219"
                           yFract="0.00049515"
                           z3="8.45663"
                           zFract="0.50218791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.38618"
                           xFract="0.93643446"
                           y3="0.68812"
                           yFract="0.15555038"
                           z3="10.44832"
                           zFract="0.62046229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32377"
                           xFract="0.8456805"
                           y3="1.72531"
                           yFract="0.39000678"
                           z3="4.12031"
                           zFract="0.2446802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01807"
                           xFract="0.32993477"
                           y3="2.88783"
                           yFract="0.65279352"
                           z3="6.31791"
                           zFract="0.37518232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41502"
                           xFract="0.38981296"
                           y3="4.16774"
                           yFract="0.94211687"
                           z3="0.05654"
                           zFract="0.00335757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.85665"
                           xFract="0.02317523"
                           y3="3.42085"
                           yFract="0.77328219"
                           z3="2.21901"
                           zFract="0.13177353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38506"
                           xFract="0.81487857"
                           y3="1.34663"
                           yFract="0.30440624"
                           z3="12.53356"
                           zFract="0.74429204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85613"
                           xFract="0.55462634"
                           y3="3.42425"
                           yFract="0.77405136"
                           z3="14.71742"
                           zFract="0.87397822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78582"
                           xFract="0.08512066"
                           y3="2.11419"
                           yFract="0.47791214"
                           z3="8.32361"
                           zFract="0.49428866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19601"
                           xFract="0.95065298"
                           y3="2.87535"
                           yFract="0.64997312"
                           z3="10.47214"
                           zFract="0.62187682"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.47514"
                           xFract="0.36742035"
                           y3="4.07375"
                           yFract="0.92087044"
                           z3="4.29192"
                           zFract="0.25487107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79396"
                           xFract="0.8247043"
                           y3="0.72533"
                           yFract="0.16396157"
                           z3="6.42133"
                           zFract="0.3813238"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51491"
                           xFract="0.9114728"
                           y3="1.97635"
                           yFract="0.44675438"
                           z3="16.77009"
                           zFract="0.99587383"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99985"
                           xFract="0.51409404"
                           y3="1.08466"
                           yFract="0.24518766"
                           z3="2.05922"
                           zFract="0.12228457"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52257"
                           xFract="0.31819441"
                           y3="3.72037"
                           yFract="0.84098893"
                           z3="12.58575"
                           zFract="0.74739128"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36316"
                           xFract="0.06970595"
                           y3="1.24574"
                           yFract="0.28159925"
                           z3="14.74259"
                           zFract="0.87547292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33167"
                           xFract="0.55635117"
                           y3="4.3479"
                           yFract="0.98284218"
                           z3="8.42622"
                           zFract="0.50038205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93597"
                           xFract="0.45777892"
                           y3="0.69705"
                           yFract="0.15756847"
                           z3="10.41749"
                           zFract="0.61863149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.93702"
                           xFract="0.39789841"
                           y3="1.89748"
                           yFract="0.42892526"
                           z3="4.31736"
                           zFract="0.2563818"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43779"
                           xFract="0.82073484"
                           y3="3.03916"
                           yFract="0.68700217"
                           z3="6.22715"
                           zFract="0.36979263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22953"
                           xFract="0.91183691"
                           y3="4.20591"
                           yFract="0.95074578"
                           z3="0.08252"
                           zFract="0.00490036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.75652"
                           xFract="0.53108443"
                           y3="3.38849"
                           yFract="0.76596779"
                           z3="2.32746"
                           zFract="0.13821372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73492"
                           xFract="0.28740431"
                           y3="1.26992"
                           yFract="0.28706538"
                           z3="12.71669"
                           zFract="0.75516701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72773"
                           xFract="0.05738403"
                           y3="3.50022"
                           yFract="0.79122379"
                           z3="14.67288"
                           zFract="0.87133326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.70215"
                           xFract="0.58107041"
                           y3="2.19287"
                           yFract="0.49569829"
                           z3="8.30034"
                           zFract="0.4929068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43558"
                           xFract="0.38645149"
                           y3="2.66472"
                           yFract="0.60235963"
                           z3="10.68662"
                           zFract="0.63461348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s10s15;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s3s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s7s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.826">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11695"
                           xFract="0.87536779"
                           y3="4.07824"
                           yFract="0.92188597"
                           z3="4.32389"
                           zFract="0.25676958"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37569"
                           xFract="0.34667396"
                           y3="0.68447"
                           yFract="0.15472464"
                           z3="6.31944"
                           zFract="0.37527318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89819"
                           xFract="0.40339308"
                           y3="2.01335"
                           yFract="0.45511765"
                           z3="0.01828"
                           zFract="0.00108554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38397"
                           xFract="0.06154623"
                           y3="1.20959"
                           yFract="0.27342754"
                           z3="2.00369"
                           zFract="0.11898698"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91556"
                           xFract="0.76522856"
                           y3="3.45259"
                           yFract="0.78045784"
                           z3="12.43531"
                           zFract="0.73845756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08443"
                           xFract="0.53187136"
                           y3="1.09545"
                           yFract="0.24762676"
                           z3="14.75376"
                           zFract="0.87613623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.0951"
                           xFract="0.08964681"
                           y3="4.42197"
                           yFract="0.99958515"
                           z3="8.45503"
                           zFract="0.5020929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.3804"
                           xFract="0.9344123"
                           y3="0.68024"
                           yFract="0.15376911"
                           z3="10.45833"
                           zFract="0.62105672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31187"
                           xFract="0.84428448"
                           y3="1.73357"
                           yFract="0.39187395"
                           z3="4.12237"
                           zFract="0.24480253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03567"
                           xFract="0.33232796"
                           y3="2.87852"
                           yFract="0.650689"
                           z3="6.32661"
                           zFract="0.37569896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40859"
                           xFract="0.38923733"
                           y3="4.15151"
                           yFract="0.93844809"
                           z3="0.04561"
                           zFract="0.0027085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84775"
                           xFract="0.02598676"
                           y3="3.43031"
                           yFract="0.77542062"
                           z3="2.2157"
                           zFract="0.13157697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38212"
                           xFract="0.8146421"
                           y3="1.34963"
                           yFract="0.30508439"
                           z3="12.5361"
                           zFract="0.74444287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.86225"
                           xFract="0.55597474"
                           y3="3.42558"
                           yFract="0.77435201"
                           z3="14.72855"
                           zFract="0.87463917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78148"
                           xFract="0.08513842"
                           y3="2.10683"
                           yFract="0.47624841"
                           z3="8.3320"
                           zFract="0.4947869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19394"
                           xFract="0.94857159"
                           y3="2.86052"
                           yFract="0.6466208"
                           z3="10.47095"
                           zFract="0.62180615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.48778"
                           xFract="0.36560595"
                           y3="4.07959"
                           yFract="0.92219056"
                           z3="4.29781"
                           zFract="0.25522084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80193"
                           xFract="0.82711562"
                           y3="0.73286"
                           yFract="0.16566373"
                           z3="6.42748"
                           zFract="0.38168902"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52015"
                           xFract="0.91196513"
                           y3="1.97163"
                           yFract="0.44568742"
                           z3="16.76865"
                           zFract="0.99578832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99479"
                           xFract="0.51267284"
                           y3="1.08085"
                           yFract="0.24432641"
                           z3="2.05647"
                           zFract="0.12212127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52985"
                           xFract="0.31717048"
                           y3="3.72392"
                           yFract="0.84179141"
                           z3="12.57477"
                           zFract="0.74673925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35918"
                           xFract="0.07043876"
                           y3="1.24533"
                           yFract="0.28150657"
                           z3="14.73661"
                           zFract="0.8751178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34105"
                           xFract="0.55803147"
                           y3="4.34652"
                           yFract="0.98253023"
                           z3="8.42473"
                           zFract="0.50029357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94736"
                           xFract="0.46098635"
                           y3="0.7057"
                           yFract="0.1595238"
                           z3="10.41967"
                           zFract="0.61876094"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92929"
                           xFract="0.39689376"
                           y3="1.90198"
                           yFract="0.42994248"
                           z3="4.32967"
                           zFract="0.25711282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43716"
                           xFract="0.82043406"
                           y3="3.03759"
                           yFract="0.68664727"
                           z3="6.22662"
                           zFract="0.36976116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23177"
                           xFract="0.91237602"
                           y3="4.2068"
                           yFract="0.95094696"
                           z3="0.08495"
                           zFract="0.00504466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.74669"
                           xFract="0.52933412"
                           y3="3.39003"
                           yFract="0.76631591"
                           z3="2.32838"
                           zFract="0.13826835"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72839"
                           xFract="0.2859519"
                           y3="1.26838"
                           yFract="0.28671726"
                           z3="12.71455"
                           zFract="0.75503993"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73137"
                           xFract="0.05752027"
                           y3="3.50773"
                           yFract="0.79292143"
                           z3="14.67515"
                           zFract="0.87146806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.70884"
                           xFract="0.58271011"
                           y3="2.19579"
                           yFract="0.49635836"
                           z3="8.29336"
                           zFract="0.4924923"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43772"
                           xFract="0.38648953"
                           y3="2.66135"
                           yFract="0.60159784"
                           z3="10.68909"
                           zFract="0.63476016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.827">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12322"
                           xFract="0.87647204"
                           y3="4.07715"
                           yFract="0.92163958"
                           z3="4.31217"
                           zFract="0.2560736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36291"
                           xFract="0.34494066"
                           y3="0.69127"
                           yFract="0.15626177"
                           z3="6.32562"
                           zFract="0.37564017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89391"
                           xFract="0.40295305"
                           y3="2.01687"
                           yFract="0.45591334"
                           z3="0.0040"
                           zFract="0.00023754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.38748"
                           xFract="0.06081502"
                           y3="1.2092"
                           yFract="0.27333938"
                           z3="1.99327"
                           zFract="0.1183682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91068"
                           xFract="0.76644331"
                           y3="3.47179"
                           yFract="0.784798"
                           z3="12.43856"
                           zFract="0.73865056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08397"
                           xFract="0.53032668"
                           y3="1.08258"
                           yFract="0.2447175"
                           z3="14.75324"
                           zFract="0.87610535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.09201"
                           xFract="0.08969564"
                           y3="4.41705"
                           yFract="0.99847299"
                           z3="8.45319"
                           zFract="0.50198363"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.37473"
                           xFract="0.93221954"
                           y3="0.67066"
                           yFract="0.15160355"
                           z3="10.46826"
                           zFract="0.62164641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30109"
                           xFract="0.8432038"
                           y3="1.74268"
                           yFract="0.39393327"
                           z3="4.12461"
                           zFract="0.24493555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05294"
                           xFract="0.33470064"
                           y3="2.8696"
                           yFract="0.64867264"
                           z3="6.33511"
                           zFract="0.37620372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.4016"
                           xFract="0.38876567"
                           y3="4.13523"
                           yFract="0.934768"
                           z3="0.0345"
                           zFract="0.00204875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83844"
                           xFract="0.02875987"
                           y3="3.43872"
                           yFract="0.7773217"
                           z3="2.21203"
                           zFract="0.13135903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37869"
                           xFract="0.81437639"
                           y3="1.35322"
                           yFract="0.30589591"
                           z3="12.53935"
                           zFract="0.74463587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.86853"
                           xFract="0.55735673"
                           y3="3.42693"
                           yFract="0.77465717"
                           z3="14.73981"
                           zFract="0.87530783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77812"
                           xFract="0.08498353"
                           y3="2.09964"
                           yFract="0.47462312"
                           z3="8.34189"
                           zFract="0.4953742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19101"
                           xFract="0.94638174"
                           y3="2.84622"
                           yFract="0.64338828"
                           z3="10.46931"
                           zFract="0.62170876"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.50056"
                           xFract="0.36369745"
                           y3="4.08484"
                           yFract="0.92337732"
                           z3="4.30307"
                           zFract="0.2555332"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81044"
                           xFract="0.82968578"
                           y3="0.74086"
                           yFract="0.16747213"
                           z3="6.43249"
                           zFract="0.38198653"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52449"
                           xFract="0.91227449"
                           y3="1.96685"
                           yFract="0.44460691"
                           z3="16.76744"
                           zFract="0.99571646"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99079"
                           xFract="0.51156088"
                           y3="1.07794"
                           yFract="0.24366861"
                           z3="2.05416"
                           zFract="0.12198409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53744"
                           xFract="0.3159864"
                           y3="3.72659"
                           yFract="0.84239496"
                           z3="12.56408"
                           zFract="0.74610443"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35665"
                           xFract="0.07088996"
                           y3="1.24494"
                           yFract="0.28141841"
                           z3="14.73144"
                           zFract="0.87481079"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35116"
                           xFract="0.55978686"
                           y3="4.34454"
                           yFract="0.98208265"
                           z3="8.42351"
                           zFract="0.50022112"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95787"
                           xFract="0.4640102"
                           y3="0.71425"
                           yFract="0.16145653"
                           z3="10.4228"
                           zFract="0.61894681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.92047"
                           xFract="0.39565086"
                           y3="1.90626"
                           yFract="0.43090997"
                           z3="4.34085"
                           zFract="0.25777673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.43843"
                           xFract="0.82035378"
                           y3="3.03468"
                           yFract="0.68598947"
                           z3="6.22748"
                           zFract="0.36981223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23336"
                           xFract="0.91272119"
                           y3="4.2071"
                           yFract="0.95101478"
                           z3="0.0866"
                           zFract="0.00514265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73714"
                           xFract="0.52764993"
                           y3="3.39167"
                           yFract="0.76668663"
                           z3="2.32824"
                           zFract="0.13826004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72204"
                           xFract="0.28457656"
                           y3="1.26721"
                           yFract="0.28645278"
                           z3="12.71122"
                           zFract="0.75484218"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73546"
                           xFract="0.05742939"
                           y3="3.51401"
                           yFract="0.79434102"
                           z3="14.67763"
                           zFract="0.87161534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.71569"
                           xFract="0.58437548"
                           y3="2.19866"
                           yFract="0.49700712"
                           z3="8.28766"
                           zFract="0.49215381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.44133"
                           xFract="0.3869555"
                           y3="2.65922"
                           yFract="0.60111636"
                           z3="10.69001"
                           zFract="0.63481479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;s3;s4;s5s6s8;s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s3s11;s1s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.828">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12924"
                           xFract="0.87769576"
                           y3="4.07755"
                           yFract="0.92173"
                           z3="4.29856"
                           zFract="0.25526538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34969"
                           xFract="0.34310992"
                           y3="0.69797"
                           yFract="0.15777631"
                           z3="6.33243"
                           zFract="0.37604457"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89029"
                           xFract="0.4026445"
                           y3="2.02041"
                           yFract="0.45671356"
                           z3="16.82917"
                           zFract="0.99938223"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39238"
                           xFract="0.05985125"
                           y3="1.20916"
                           yFract="0.27333034"
                           z3="1.98409"
                           zFract="0.11782306"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90662"
                           xFract="0.76786606"
                           y3="3.49141"
                           yFract="0.7892331"
                           z3="12.44276"
                           zFract="0.73889997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08465"
                           xFract="0.52914645"
                           y3="1.07096"
                           yFract="0.2420908"
                           z3="14.7528"
                           zFract="0.87607923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.08934"
                           xFract="0.08956279"
                           y3="4.41125"
                           yFract="0.9971619"
                           z3="8.45124"
                           zFract="0.50186784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36935"
                           xFract="0.92989479"
                           y3="0.65941"
                           yFract="0.14906049"
                           z3="10.47804"
                           zFract="0.62222718"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29146"
                           xFract="0.84243301"
                           y3="1.75254"
                           yFract="0.39616211"
                           z3="4.1270"
                           zFract="0.24507747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06969"
                           xFract="0.33703707"
                           y3="2.86126"
                           yFract="0.64678738"
                           z3="6.34346"
                           zFract="0.37669958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39413"
                           xFract="0.38840155"
                           y3="4.11907"
                           yFract="0.93111503"
                           z3="0.0233"
                           zFract="0.00138365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.82885"
                           xFract="0.03145556"
                           y3="3.44596"
                           yFract="0.77895831"
                           z3="2.20798"
                           zFract="0.13111853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37471"
                           xFract="0.81407647"
                           y3="1.35746"
                           yFract="0.30685436"
                           z3="12.54335"
                           zFract="0.7448734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.87496"
                           xFract="0.55876582"
                           y3="3.42826"
                           yFract="0.77495782"
                           z3="14.75108"
                           zFract="0.87597709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77569"
                           xFract="0.08467598"
                           y3="2.09271"
                           yFract="0.47305659"
                           z3="8.35326"
                           zFract="0.4960494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18725"
                           xFract="0.94410739"
                           y3="2.83261"
                           yFract="0.64031174"
                           z3="10.46726"
                           zFract="0.62158702"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.51333"
                           xFract="0.36172423"
                           y3="4.0895"
                           yFract="0.92443071"
                           z3="4.30779"
                           zFract="0.25581349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8194"
                           xFract="0.83238925"
                           y3="0.74926"
                           yFract="0.16937095"
                           z3="6.43626"
                           zFract="0.38221041"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52782"
                           xFract="0.91237935"
                           y3="1.96201"
                           yFract="0.44351283"
                           z3="16.76643"
                           zFract="0.99565649"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98786"
                           xFract="0.51076915"
                           y3="1.07601"
                           yFract="0.24323233"
                           z3="2.05221"
                           zFract="0.12186829"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54533"
                           xFract="0.314643"
                           y3="3.72837"
                           yFract="0.84279733"
                           z3="12.55376"
                           zFract="0.74549159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35563"
                           xFract="0.07105461"
                           y3="1.24463"
                           yFract="0.28134834"
                           z3="14.72711"
                           zFract="0.87455365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36188"
                           xFract="0.5615916"
                           y3="4.34194"
                           yFract="0.98149493"
                           z3="8.42262"
                           zFract="0.50016827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96735"
                           xFract="0.46680416"
                           y3="0.72255"
                           yFract="0.16333275"
                           z3="10.42679"
                           zFract="0.61918376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.91054"
                           xFract="0.39416693"
                           y3="1.91033"
                           yFract="0.43182999"
                           z3="4.35074"
                           zFract="0.25836403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44166"
                           xFract="0.82052157"
                           y3="3.03057"
                           yFract="0.68506041"
                           z3="6.22956"
                           zFract="0.36993575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23435"
                           xFract="0.91287657"
                           y3="4.20676"
                           yFract="0.95093792"
                           z3="0.08742"
                           zFract="0.00519134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.72797"
                           xFract="0.52604691"
                           y3="3.39337"
                           yFract="0.76707091"
                           z3="2.32708"
                           zFract="0.13819115"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71596"
                           xFract="0.28330606"
                           y3="1.2665"
                           yFract="0.28629228"
                           z3="12.70668"
                           zFract="0.75457258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73997"
                           xFract="0.05710257"
                           y3="3.51893"
                           yFract="0.79545318"
                           z3="14.68026"
                           zFract="0.87177152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.72268"
                           xFract="0.58605696"
                           y3="2.20143"
                           yFract="0.49763328"
                           z3="8.28332"
                           zFract="0.49189609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.44638"
                           xFract="0.387839"
                           y3="2.65829"
                           yFract="0.60090613"
                           z3="10.68934"
                           zFract="0.63477501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s11;s1s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.829">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13485"
                           xFract="0.87900535"
                           y3="4.07942"
                           yFract="0.92215271"
                           z3="4.28327"
                           zFract="0.2543574"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33622"
                           xFract="0.34120311"
                           y3="0.70443"
                           yFract="0.15923658"
                           z3="6.33982"
                           zFract="0.37648342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88744"
                           xFract="0.40247537"
                           y3="2.02385"
                           yFract="0.45749117"
                           z3="16.81476"
                           zFract="0.99852651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.39864"
                           xFract="0.05866532"
                           y3="1.20951"
                           yFract="0.27340946"
                           z3="1.97624"
                           zFract="0.1173569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90337"
                           xFract="0.76947903"
                           y3="3.51131"
                           yFract="0.79373149"
                           z3="12.44794"
                           zFract="0.73920758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0865"
                           xFract="0.52834558"
                           y3="1.06067"
                           yFract="0.23976475"
                           z3="14.75241"
                           zFract="0.87605607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.08702"
                           xFract="0.08926422"
                           y3="4.40459"
                           yFract="0.99565641"
                           z3="8.4493"
                           zFract="0.50175263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36441"
                           xFract="0.92747647"
                           y3="0.64657"
                           yFract="0.14615801"
                           z3="10.48758"
                           zFract="0.6227937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2830"
                           xFract="0.84196473"
                           y3="1.76305"
                           yFract="0.3985379"
                           z3="4.12949"
                           zFract="0.24522534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08575"
                           xFract="0.33932997"
                           y3="2.85373"
                           yFract="0.64508523"
                           z3="6.35172"
                           zFract="0.37719009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38627"
                           xFract="0.38814429"
                           y3="4.10318"
                           yFract="0.9275231"
                           z3="0.01213"
                           zFract="0.00072033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81905"
                           xFract="0.03405333"
                           y3="3.45197"
                           yFract="0.78031687"
                           z3="2.20354"
                           zFract="0.13085486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37013"
                           xFract="0.81373821"
                           y3="1.3624"
                           yFract="0.30797105"
                           z3="12.54812"
                           zFract="0.74515667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8815"
                           xFract="0.56019079"
                           y3="3.42954"
                           yFract="0.77524717"
                           z3="14.76221"
                           zFract="0.87663803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77413"
                           xFract="0.08423089"
                           y3="2.08607"
                           yFract="0.47155562"
                           z3="8.36607"
                           zFract="0.49681011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18273"
                           xFract="0.9417792"
                           y3="2.81984"
                           yFract="0.63742509"
                           z3="10.46487"
                           zFract="0.6214451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.52596"
                           xFract="0.35970722"
                           y3="4.09353"
                           yFract="0.92534169"
                           z3="4.31203"
                           zFract="0.25606528"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82869"
                           xFract="0.83519235"
                           y3="0.75797"
                           yFract="0.17133984"
                           z3="6.43872"
                           zFract="0.38235649"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53004"
                           xFract="0.91225786"
                           y3="1.95709"
                           yFract="0.44240066"
                           z3="16.76557"
                           zFract="0.99560542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9860"
                           xFract="0.51030669"
                           y3="1.07514"
                           yFract="0.24303566"
                           z3="2.05057"
                           zFract="0.1217709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55348"
                           xFract="0.31314585"
                           y3="3.72924"
                           yFract="0.84299399"
                           z3="12.54388"
                           zFract="0.74490488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35614"
                           xFract="0.07093329"
                           y3="1.24444"
                           yFract="0.28130539"
                           z3="14.72366"
                           zFract="0.87434878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.37314"
                           xFract="0.56343423"
                           y3="4.33874"
                           yFract="0.98077157"
                           z3="8.4221"
                           zFract="0.50013739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97567"
                           xFract="0.46932808"
                           y3="0.73047"
                           yFract="0.16512306"
                           z3="10.43152"
                           zFract="0.61946464"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.89954"
                           xFract="0.39245318"
                           y3="1.91422"
                           yFract="0.43270933"
                           z3="4.3592"
                           zFract="0.25886642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.44693"
                           xFract="0.82097117"
                           y3="3.02542"
                           yFract="0.68389625"
                           z3="6.23264"
                           zFract="0.37011865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23478"
                           xFract="0.91284546"
                           y3="4.20574"
                           yFract="0.95070735"
                           z3="0.0874"
                           zFract="0.00519016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71925"
                           xFract="0.52453424"
                           y3="3.39509"
                           yFract="0.76745971"
                           z3="2.32494"
                           zFract="0.13806407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71021"
                           xFract="0.28216233"
                           y3="1.26634"
                           yFract="0.28625611"
                           z3="12.70093"
                           zFract="0.75423112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74486"
                           xFract="0.05653296"
                           y3="3.52236"
                           yFract="0.79622853"
                           z3="14.6830"
                           zFract="0.87193423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.72979"
                           xFract="0.58773932"
                           y3="2.2040"
                           yFract="0.49821423"
                           z3="8.28047"
                           zFract="0.49172684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.45276"
                           xFract="0.38911285"
                           y3="2.65851"
                           yFract="0.60095586"
                           z3="10.68705"
                           zFract="0.63463902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18s25;s11;s1s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s10s15s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.830">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13993"
                           xFract="0.88037169"
                           y3="4.08271"
                           yFract="0.92289642"
                           z3="4.26653"
                           zFract="0.25336331"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3227"
                           xFract="0.33924356"
                           y3="0.71051"
                           yFract="0.16061096"
                           z3="6.34774"
                           zFract="0.37695374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88544"
                           xFract="0.40244213"
                           y3="2.02702"
                           yFract="0.45820774"
                           z3="16.80045"
                           zFract="0.99767673"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.40623"
                           xFract="0.05726197"
                           y3="1.21024"
                           yFract="0.27357447"
                           z3="1.96976"
                           zFract="0.11697209"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90091"
                           xFract="0.77126021"
                           y3="3.53133"
                           yFract="0.798257"
                           z3="12.45408"
                           zFract="0.7395722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0895"
                           xFract="0.52793147"
                           y3="1.05181"
                           yFract="0.23776194"
                           z3="14.75203"
                           zFract="0.8760335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.08502"
                           xFract="0.08880693"
                           y3="4.39708"
                           yFract="0.99395878"
                           z3="8.44748"
                           zFract="0.50164455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36007"
                           xFract="0.92500607"
                           y3="0.63223"
                           yFract="0.14291645"
                           z3="10.49683"
                           zFract="0.62334301"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27571"
                           xFract="0.84178993"
                           y3="1.77413"
                           yFract="0.40104253"
                           z3="4.13206"
                           zFract="0.24537796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10094"
                           xFract="0.34156558"
                           y3="2.8472"
                           yFract="0.64360913"
                           z3="6.35997"
                           zFract="0.37768001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37813"
                           xFract="0.38799158"
                           y3="4.08773"
                           yFract="0.92403063"
                           z3="0.00112"
                           zFract="0.00006651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80917"
                           xFract="0.03651871"
                           y3="3.45667"
                           yFract="0.78137931"
                           z3="2.19866"
                           zFract="0.13056507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3649"
                           xFract="0.8133586"
                           y3="1.3681"
                           yFract="0.30925953"
                           z3="12.55367"
                           zFract="0.74548625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.88813"
                           xFract="0.5616266"
                           y3="3.43076"
                           yFract="0.77552295"
                           z3="14.77307"
                           zFract="0.87728294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77335"
                           xFract="0.08367265"
                           y3="2.07978"
                           yFract="0.47013377"
                           z3="8.38028"
                           zFract="0.49765395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17751"
                           xFract="0.93942361"
                           y3="2.80804"
                           yFract="0.6347577"
                           z3="10.4622"
                           zFract="0.62128654"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53831"
                           xFract="0.35767607"
                           y3="4.09695"
                           yFract="0.92611478"
                           z3="4.31585"
                           zFract="0.25629213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83822"
                           xFract="0.8380673"
                           y3="0.7669"
                           yFract="0.17335847"
                           z3="6.43979"
                           zFract="0.38242003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53108"
                           xFract="0.91189633"
                           y3="1.95209"
                           yFract="0.44127041"
                           z3="16.76484"
                           zFract="0.99556207"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98519"
                           xFract="0.51017977"
                           y3="1.07542"
                           yFract="0.24309896"
                           z3="2.04917"
                           zFract="0.12168777"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56188"
                           xFract="0.31149352"
                           y3="3.72917"
                           yFract="0.84297816"
                           z3="12.53452"
                           zFract="0.74434904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.35819"
                           xFract="0.07052971"
                           y3="1.24442"
                           yFract="0.28130086"
                           z3="14.72106"
                           zFract="0.87419438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.38483"
                           xFract="0.56529435"
                           y3="4.33495"
                           yFract="0.97991484"
                           z3="8.42198"
                           zFract="0.50013026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9827"
                           xFract="0.47154069"
                           y3="0.73787"
                           yFract="0.16679583"
                           z3="10.4369"
                           zFract="0.61978413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88747"
                           xFract="0.39050963"
                           y3="1.91793"
                           yFract="0.43354797"
                           z3="4.36609"
                           zFract="0.25927558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.45427"
                           xFract="0.8217288"
                           y3="3.01941"
                           yFract="0.68253769"
                           z3="6.23649"
                           zFract="0.37034728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23471"
                           xFract="0.91263735"
                           y3="4.20402"
                           yFract="0.95031855"
                           z3="0.08653"
                           zFract="0.00513849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71106"
                           xFract="0.52312307"
                           y3="3.39679"
                           yFract="0.767844"
                           z3="2.32185"
                           zFract="0.13788058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70485"
                           xFract="0.28116615"
                           y3="1.26681"
                           yFract="0.28636235"
                           z3="12.69402"
                           zFract="0.75382078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7501"
                           xFract="0.05571964"
                           y3="3.52424"
                           yFract="0.79665351"
                           z3="14.6858"
                           zFract="0.8721005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.73699"
                           xFract="0.58940878"
                           y3="2.2063"
                           yFract="0.49873415"
                           z3="8.27919"
                           zFract="0.49165083"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.4604"
                           xFract="0.39075768"
                           y3="2.65983"
                           yFract="0.60125425"
                           z3="10.68316"
                           zFract="0.63440801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18s25;s11;s1s4s11s12s17s20s25;s5s6s13s22s24;s14s21s22;s2s10s15s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.831">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14433"
                           xFract="0.88175749"
                           y3="4.08735"
                           yFract="0.92394529"
                           z3="4.24857"
                           zFract="0.25229678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30932"
                           xFract="0.33725491"
                           y3="0.71609"
                           yFract="0.16187232"
                           z3="6.35613"
                           zFract="0.37745197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88438"
                           xFract="0.40254205"
                           y3="2.02974"
                           yFract="0.4588226"
                           z3="16.78639"
                           zFract="0.99684179"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.41508"
                           xFract="0.05565604"
                           y3="1.21136"
                           yFract="0.27382764"
                           z3="1.96469"
                           zFract="0.11667101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89921"
                           xFract="0.77318678"
                           y3="3.55132"
                           yFract="0.80277574"
                           z3="12.4612"
                           zFract="0.73999501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09362"
                           xFract="0.52790503"
                           y3="1.04444"
                           yFract="0.23609596"
                           z3="14.75162"
                           zFract="0.87600915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.08327"
                           xFract="0.08820915"
                           y3="4.38876"
                           yFract="0.99207804"
                           z3="8.44588"
                           zFract="0.50154954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35647"
                           xFract="0.92252456"
                           y3="0.61651"
                           yFract="0.13936295"
                           z3="10.50573"
                           zFract="0.62387152"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26957"
                           xFract="0.84189224"
                           y3="1.78567"
                           yFract="0.40365114"
                           z3="4.13469"
                           zFract="0.24553414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11511"
                           xFract="0.34373602"
                           y3="2.84186"
                           yFract="0.64240203"
                           z3="6.36829"
                           zFract="0.37817408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3698"
                           xFract="0.38794162"
                           y3="4.07286"
                           yFract="0.92066927"
                           z3="16.82995"
                           zFract="0.99942855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79928"
                           xFract="0.03883458"
                           y3="3.46003"
                           yFract="0.78213883"
                           z3="2.19332"
                           zFract="0.13024796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35897"
                           xFract="0.81293012"
                           y3="1.37458"
                           yFract="0.31072433"
                           z3="12.55999"
                           zFract="0.74586155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8948"
                           xFract="0.56305781"
                           y3="3.43187"
                           yFract="0.77577387"
                           z3="14.78351"
                           zFract="0.87790291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77328"
                           xFract="0.08301838"
                           y3="2.07387"
                           yFract="0.46879781"
                           z3="8.39579"
                           zFract="0.498575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1717"
                           xFract="0.93707798"
                           y3="2.79735"
                           yFract="0.63234122"
                           z3="10.45933"
                           zFract="0.62111611"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55024"
                           xFract="0.35566158"
                           y3="4.09979"
                           yFract="0.92675676"
                           z3="4.31932"
                           zFract="0.25649819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84788"
                           xFract="0.84098127"
                           y3="0.77595"
                           yFract="0.17540422"
                           z3="6.43942"
                           zFract="0.38239806"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.53086"
                           xFract="0.91127909"
                           y3="1.94701"
                           yFract="0.44012208"
                           z3="16.76421"
                           zFract="0.99552465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9854"
                           xFract="0.51038929"
                           y3="1.07691"
                           yFract="0.24343577"
                           z3="2.04796"
                           zFract="0.12161591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5705"
                           xFract="0.309693"
                           y3="3.72817"
                           yFract="0.84275211"
                           z3="12.52571"
                           zFract="0.74382587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36176"
                           xFract="0.06985005"
                           y3="1.24459"
                           yFract="0.28133929"
                           z3="14.71928"
                           zFract="0.87408868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.39686"
                           xFract="0.56715662"
                           y3="4.33059"
                           yFract="0.97892927"
                           z3="8.42231"
                           zFract="0.50014986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98831"
                           xFract="0.47339846"
                           y3="0.74459"
                           yFract="0.16831489"
                           z3="10.44283"
                           zFract="0.62013627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87442"
                           xFract="0.38835726"
                           y3="1.92149"
                           yFract="0.4343527"
                           z3="4.37129"
                           zFract="0.25958437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.4637"
                           xFract="0.82281872"
                           y3="3.01272"
                           yFract="0.68102542"
                           z3="6.24085"
                           zFract="0.37060619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23421"
                           xFract="0.91226482"
                           y3="4.20159"
                           yFract="0.94976925"
                           z3="0.0848"
                           zFract="0.00503576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70349"
                           xFract="0.52182875"
                           y3="3.39845"
                           yFract="0.76821924"
                           z3="2.31785"
                           zFract="0.13764304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69992"
                           xFract="0.2803344"
                           y3="1.26799"
                           yFract="0.28662909"
                           z3="12.6860"
                           zFract="0.75334452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.75563"
                           xFract="0.05466532"
                           y3="3.52449"
                           yFract="0.79671002"
                           z3="14.68862"
                           zFract="0.87226797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.74426"
                           xFract="0.59105013"
                           y3="2.20823"
                           yFract="0.49917043"
                           z3="8.27957"
                           zFract="0.4916734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.46918"
                           xFract="0.39274211"
                           y3="2.66218"
                           yFract="0.60178547"
                           z3="10.67765"
                           zFract="0.63408081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18s25;;s1s4s12s17s20s25;s5s6s13s22s24;s11s14s21s22;s2s10s15s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.832">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14791"
                           xFract="0.88312518"
                           y3="4.09325"
                           yFract="0.92527899"
                           z3="4.22964"
                           zFract="0.25117264"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29627"
                           xFract="0.33526191"
                           y3="0.72106"
                           yFract="0.16299578"
                           z3="6.36489"
                           zFract="0.37797218"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88432"
                           xFract="0.40276766"
                           y3="2.03184"
                           yFract="0.4592973"
                           z3="16.77271"
                           zFract="0.99602942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4251"
                           xFract="0.05386402"
                           y3="1.21286"
                           yFract="0.27416672"
                           z3="1.96105"
                           zFract="0.11645485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89822"
                           xFract="0.77522861"
                           y3="3.5711"
                           yFract="0.80724701"
                           z3="12.4693"
                           zFract="0.74047602"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.09878"
                           xFract="0.52825511"
                           y3="1.0386"
                           yFract="0.23477583"
                           z3="14.75113"
                           zFract="0.87598005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.0817"
                           xFract="0.0874891"
                           y3="4.37967"
                           yFract="0.99002325"
                           z3="8.4446"
                           zFract="0.50147353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35373"
                           xFract="0.92007352"
                           y3="0.59957"
                           yFract="0.13553366"
                           z3="10.51421"
                           zFract="0.6243751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26455"
                           xFract="0.84225563"
                           y3="1.79758"
                           yFract="0.40634339"
                           z3="4.13734"
                           zFract="0.2456915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12815"
                           xFract="0.34584234"
                           y3="2.83791"
                           yFract="0.64150913"
                           z3="6.37676"
                           zFract="0.37867706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36142"
                           xFract="0.38798621"
                           y3="4.05874"
                           yFract="0.91747745"
                           z3="16.81959"
                           zFract="0.99881334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78949"
                           xFract="0.04097604"
                           y3="3.46202"
                           yFract="0.78258868"
                           z3="2.18748"
                           zFract="0.12990116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35232"
                           xFract="0.81245337"
                           y3="1.38188"
                           yFract="0.31237449"
                           z3="12.56707"
                           zFract="0.74628199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.90148"
                           xFract="0.56447516"
                           y3="3.43284"
                           yFract="0.77599314"
                           z3="14.79335"
                           zFract="0.87848724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77381"
                           xFract="0.08229073"
                           y3="2.06835"
                           yFract="0.46755002"
                           z3="8.4125"
                           zFract="0.4995673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16539"
                           xFract="0.93477349"
                           y3="2.78789"
                           yFract="0.63020279"
                           z3="10.45633"
                           zFract="0.62093796"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56164"
                           xFract="0.35368643"
                           y3="4.10206"
                           yFract="0.92726989"
                           z3="4.3225"
                           zFract="0.25668703"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85757"
                           xFract="0.8439045"
                           y3="0.78503"
                           yFract="0.17745676"
                           z3="6.43762"
                           zFract="0.38229117"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52932"
                           xFract="0.91039441"
                           y3="1.94185"
                           yFract="0.43895566"
                           z3="16.76368"
                           zFract="0.99549318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98657"
                           xFract="0.51093028"
                           y3="1.07967"
                           yFract="0.24405967"
                           z3="2.04689"
                           zFract="0.12155237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57928"
                           xFract="0.30775492"
                           y3="3.72623"
                           yFract="0.84231357"
                           z3="12.51751"
                           zFract="0.74333892"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.36676"
                           xFract="0.0689153"
                           y3="1.24498"
                           yFract="0.28142745"
                           z3="14.71828"
                           zFract="0.87402929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.40913"
                           xFract="0.56900483"
                           y3="4.32569"
                           yFract="0.97782163"
                           z3="8.42309"
                           zFract="0.50019618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99241"
                           xFract="0.47486569"
                           y3="0.75047"
                           yFract="0.16964406"
                           z3="10.44918"
                           zFract="0.62051336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86043"
                           xFract="0.38600506"
                           y3="1.92491"
                           yFract="0.43512579"
                           z3="4.37473"
                           zFract="0.25978866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.47523"
                           xFract="0.8242655"
                           y3="3.00555"
                           yFract="0.67940465"
                           z3="6.24546"
                           zFract="0.37087995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23335"
                           xFract="0.91174382"
                           y3="4.19847"
                           yFract="0.94906397"
                           z3="0.08224"
                           zFract="0.00488373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6966"
                           xFract="0.52065964"
                           y3="3.40004"
                           yFract="0.76857866"
                           z3="2.31297"
                           zFract="0.13735325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69546"
                           xFract="0.27968282"
                           y3="1.26995"
                           yFract="0.28707215"
                           z3="12.67695"
                           zFract="0.7528071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76137"
                           xFract="0.05338565"
                           y3="3.52311"
                           yFract="0.79639807"
                           z3="14.69142"
                           zFract="0.87243424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.75155"
                           xFract="0.5926434"
                           y3="2.2097"
                           yFract="0.49950272"
                           z3="8.28169"
                           zFract="0.49179929"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.47898"
                           xFract="0.39503924"
                           y3="2.66553"
                           yFract="0.60254274"
                           z3="10.67056"
                           zFract="0.63365978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s14s21s22;s2s10s15s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.833">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15055"
                           xFract="0.88444109"
                           y3="4.10032"
                           yFract="0.92687716"
                           z3="4.21001"
                           zFract="0.25000693"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28373"
                           xFract="0.33329077"
                           y3="0.72534"
                           yFract="0.16396328"
                           z3="6.37393"
                           zFract="0.37850901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88531"
                           xFract="0.40310727"
                           y3="2.03313"
                           yFract="0.45958891"
                           z3="16.75956"
                           zFract="0.99524852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4362"
                           xFract="0.05190012"
                           y3="1.21471"
                           yFract="0.27458491"
                           z3="1.95884"
                           zFract="0.11632362"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89789"
                           xFract="0.77735895"
                           y3="3.59052"
                           yFract="0.81163689"
                           z3="12.47841"
                           zFract="0.74101701"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10488"
                           xFract="0.52896214"
                           y3="1.03429"
                           yFract="0.23380155"
                           z3="14.75052"
                           zFract="0.87594383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.08027"
                           xFract="0.08665914"
                           y3="4.36985"
                           yFract="0.98780344"
                           z3="8.44375"
                           zFract="0.50142305"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35194"
                           xFract="0.91769204"
                           y3="0.5816"
                           yFract="0.13147155"
                           z3="10.52222"
                           zFract="0.62485076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2606"
                           xFract="0.84286127"
                           y3="1.80978"
                           yFract="0.4091012"
                           z3="4.1400"
                           zFract="0.24584947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13995"
                           xFract="0.3478811"
                           y3="2.83551"
                           yFract="0.64096662"
                           z3="6.38546"
                           zFract="0.3791937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.35311"
                           xFract="0.38812222"
                           y3="4.04555"
                           yFract="0.91449586"
                           z3="16.80974"
                           zFract="0.9982284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7799"
                           xFract="0.0429235"
                           y3="3.46264"
                           yFract="0.78272883"
                           z3="2.18108"
                           zFract="0.1295211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34494"
                           xFract="0.81192526"
                           y3="1.38999"
                           yFract="0.31420776"
                           z3="12.57487"
                           zFract="0.74674519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.90813"
                           xFract="0.56586854"
                           y3="3.43365"
                           yFract="0.77617624"
                           z3="14.80244"
                           zFract="0.87902704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77485"
                           xFract="0.08150844"
                           y3="2.06323"
                           yFract="0.46639264"
                           z3="8.43027"
                           zFract="0.50062255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15871"
                           xFract="0.93254801"
                           y3="2.77977"
                           yFract="0.62836726"
                           z3="10.45331"
                           zFract="0.62075862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57235"
                           xFract="0.35178985"
                           y3="4.10383"
                           yFract="0.92766999"
                           z3="4.32543"
                           zFract="0.25686103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86719"
                           xFract="0.84680611"
                           y3="0.79404"
                           yFract="0.17949347"
                           z3="6.4344"
                           zFract="0.38209995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52645"
                           xFract="0.90923918"
                           y3="1.9366"
                           yFract="0.4377689"
                           z3="16.76322"
                           zFract="0.99546586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98864"
                           xFract="0.51179327"
                           y3="1.08372"
                           yFract="0.24497517"
                           z3="2.04591"
                           zFract="0.12149417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58819"
                           xFract="0.30568288"
                           y3="3.72333"
                           yFract="0.84165803"
                           z3="12.50994"
                           zFract="0.74288939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.37313"
                           xFract="0.06773836"
                           y3="1.2456"
                           yFract="0.2815676"
                           z3="14.71799"
                           zFract="0.87401207"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.42154"
                           xFract="0.57082393"
                           y3="4.32029"
                           yFract="0.97660096"
                           z3="8.42435"
                           zFract="0.500271"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99491"
                           xFract="0.47590892"
                           y3="0.75537"
                           yFract="0.17075171"
                           z3="10.45588"
                           zFract="0.62091123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.8456"
                           xFract="0.38347485"
                           y3="1.92821"
                           yFract="0.43587175"
                           z3="4.37635"
                           zFract="0.25988486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.48881"
                           xFract="0.82607743"
                           y3="2.99806"
                           yFract="0.67771154"
                           z3="6.25011"
                           zFract="0.37115609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.23219"
                           xFract="0.91108724"
                           y3="4.19467"
                           yFract="0.94820498"
                           z3="0.0789"
                           zFract="0.00468539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69048"
                           xFract="0.51962997"
                           y3="3.40153"
                           yFract="0.76891547"
                           z3="2.30723"
                           zFract="0.13701238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6915"
                           xFract="0.27922519"
                           y3="1.27276"
                           yFract="0.28770735"
                           z3="12.66697"
                           zFract="0.75221445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76724"
                           xFract="0.05189405"
                           y3="3.52008"
                           yFract="0.79571313"
                           z3="14.69416"
                           zFract="0.87259695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.75881"
                           xFract="0.59416864"
                           y3="2.21062"
                           yFract="0.49971069"
                           z3="8.28557"
                           zFract="0.4920297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.48965"
                           xFract="0.39761292"
                           y3="2.66982"
                           yFract="0.60351249"
                           z3="10.66193"
                           zFract="0.63314729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s14s21s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.834">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15212"
                           xFract="0.88566733"
                           y3="4.10845"
                           yFract="0.92871494"
                           z3="4.18989"
                           zFract="0.24881213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2719"
                           xFract="0.33137272"
                           y3="0.72886"
                           yFract="0.16475897"
                           z3="6.38314"
                           zFract="0.37905593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88737"
                           xFract="0.40354219"
                           y3="2.03341"
                           yFract="0.4596522"
                           z3="16.74708"
                           zFract="0.99450741"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.44826"
                           xFract="0.04977994"
                           y3="1.21684"
                           yFract="0.27506639"
                           z3="1.95805"
                           zFract="0.1162767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89816"
                           xFract="0.77954459"
                           y3="3.60939"
                           yFract="0.81590245"
                           z3="12.48852"
                           zFract="0.74161738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1118"
                           xFract="0.53000375"
                           y3="1.03152"
                           yFract="0.2331754"
                           z3="14.74976"
                           zFract="0.8758987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.07891"
                           xFract="0.085742"
                           y3="4.35938"
                           yFract="0.9854367"
                           z3="8.4434"
                           zFract="0.50140227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35115"
                           xFract="0.9154159"
                           y3="0.56283"
                           yFract="0.12722859"
                           z3="10.52973"
                           zFract="0.62529674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25766"
                           xFract="0.84368497"
                           y3="1.82216"
                           yFract="0.4118997"
                           z3="4.14263"
                           zFract="0.24600565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15042"
                           xFract="0.34985051"
                           y3="2.8348"
                           yFract="0.64080612"
                           z3="6.39442"
                           zFract="0.37972578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34504"
                           xFract="0.38833217"
                           y3="4.03343"
                           yFract="0.91175613"
                           z3="16.80051"
                           zFract="0.99768029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7706"
                           xFract="0.04466274"
                           y3="3.46192"
                           yFract="0.78256608"
                           z3="2.1741"
                           zFract="0.1291066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33683"
                           xFract="0.81134692"
                           y3="1.39892"
                           yFract="0.31622638"
                           z3="12.5833"
                           zFract="0.74724579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.9147"
                           xFract="0.56722592"
                           y3="3.43428"
                           yFract="0.77631865"
                           z3="14.81059"
                           zFract="0.87951102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77628"
                           xFract="0.08069276"
                           y3="2.05849"
                           yFract="0.46532117"
                           z3="8.44894"
                           zFract="0.50173125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15179"
                           xFract="0.93043718"
                           y3="2.77308"
                           yFract="0.62685499"
                           z3="10.45038"
                           zFract="0.62058462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58226"
                           xFract="0.34999788"
                           y3="4.10514"
                           yFract="0.92796612"
                           z3="4.32817"
                           zFract="0.25702374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87664"
                           xFract="0.84965297"
                           y3="0.80286"
                           yFract="0.18148723"
                           z3="6.42979"
                           zFract="0.38182619"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.52221"
                           xFract="0.90780784"
                           y3="1.93128"
                           yFract="0.43656631"
                           z3="16.76283"
                           zFract="0.9954427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99153"
                           xFract="0.51296371"
                           y3="1.08907"
                           yFract="0.24618454"
                           z3="2.0450"
                           zFract="0.12144013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59716"
                           xFract="0.30349285"
                           y3="3.71949"
                           yFract="0.84078999"
                           z3="12.50303"
                           zFract="0.74247904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.38073"
                           xFract="0.06634775"
                           y3="1.24646"
                           yFract="0.281762"
                           z3="14.71832"
                           zFract="0.87403167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.4340"
                           xFract="0.57260309"
                           y3="4.31445"
                           yFract="0.97528083"
                           z3="8.42608"
                           zFract="0.50037374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99577"
                           xFract="0.47650225"
                           y3="0.75913"
                           yFract="0.17160166"
                           z3="10.46281"
                           zFract="0.62132276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83002"
                           xFract="0.38078426"
                           y3="1.93139"
                           yFract="0.43659059"
                           z3="4.37612"
                           zFract="0.2598712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.50436"
                           xFract="0.8282558"
                           y3="2.9904"
                           yFract="0.67598"
                           z3="6.25458"
                           zFract="0.37142153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.2308"
                           xFract="0.91031556"
                           y3="4.19025"
                           yFract="0.94720584"
                           z3="0.07483"
                           zFract="0.0044437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68518"
                           xFract="0.51874613"
                           y3="3.40289"
                           yFract="0.7692229"
                           z3="2.30068"
                           zFract="0.13662342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68806"
                           xFract="0.27897447"
                           y3="1.2765"
                           yFract="0.28855277"
                           z3="12.65619"
                           zFract="0.75157429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77315"
                           xFract="0.05021377"
                           y3="3.51545"
                           yFract="0.79466652"
                           z3="14.69679"
                           zFract="0.87275313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.76601"
                           xFract="0.59560979"
                           y3="2.2109"
                           yFract="0.49977398"
                           z3="8.29124"
                           zFract="0.49236641"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50106"
                           xFract="0.4004332"
                           y3="2.67501"
                           yFract="0.6046857"
                           z3="10.65181"
                           zFract="0.63254633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.835">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15252"
                           xFract="0.88677303"
                           y3="4.11754"
                           yFract="0.93076974"
                           z3="4.16953"
                           zFract="0.24760307"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26096"
                           xFract="0.32953848"
                           y3="0.73158"
                           yFract="0.16537382"
                           z3="6.39241"
                           zFract="0.37960642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8905"
                           xFract="0.40405321"
                           y3="2.03251"
                           yFract="0.45944876"
                           z3="16.73542"
                           zFract="0.99381499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.46111"
                           xFract="0.04753224"
                           y3="1.21921"
                           yFract="0.27560213"
                           z3="1.95865"
                           zFract="0.11631233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89896"
                           xFract="0.78175374"
                           y3="3.62755"
                           yFract="0.82000752"
                           z3="12.49966"
                           zFract="0.74227892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11939"
                           xFract="0.5313438"
                           y3="1.03023"
                           yFract="0.2328838"
                           z3="14.74882"
                           zFract="0.87584288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.07758"
                           xFract="0.08475231"
                           y3="4.34832"
                           yFract="0.98293659"
                           z3="8.44363"
                           zFract="0.50141592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35139"
                           xFract="0.91327585"
                           y3="0.54348"
                           yFract="0.12285453"
                           z3="10.53667"
                           zFract="0.62570886"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25565"
                           xFract="0.8447009"
                           y3="1.83463"
                           yFract="0.41471854"
                           z3="4.14521"
                           zFract="0.24615886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.15954"
                           xFract="0.35176022"
                           y3="2.8359"
                           yFract="0.64105478"
                           z3="6.4037"
                           zFract="0.38027687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33733"
                           xFract="0.38860729"
                           y3="4.02251"
                           yFract="0.90928767"
                           z3="16.79202"
                           zFract="0.99717612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76167"
                           xFract="0.0461826"
                           y3="3.4599"
                           yFract="0.78210946"
                           z3="2.16651"
                           zFract="0.12865588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32799"
                           xFract="0.81071609"
                           y3="1.40865"
                           yFract="0.31842584"
                           z3="12.59229"
                           zFract="0.74777965"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.92113"
                           xFract="0.56853216"
                           y3="3.4347"
                           yFract="0.77641359"
                           z3="14.81764"
                           zFract="0.87992968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77799"
                           xFract="0.07986182"
                           y3="2.0541"
                           yFract="0.46432881"
                           z3="8.46832"
                           zFract="0.50288211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14477"
                           xFract="0.92847632"
                           y3="2.76789"
                           yFract="0.62568179"
                           z3="10.44766"
                           zFract="0.6204231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59126"
                           xFract="0.34833885"
                           y3="4.10605"
                           yFract="0.92817182"
                           z3="4.33074"
                           zFract="0.25717636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88582"
                           xFract="0.85241532"
                           y3="0.8114"
                           yFract="0.1834177"
                           z3="6.42387"
                           zFract="0.38147464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.51664"
                           xFract="0.9061071"
                           y3="1.92588"
                           yFract="0.43534564"
                           z3="16.76251"
                           zFract="0.9954237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99515"
                           xFract="0.514424"
                           y3="1.09572"
                           yFract="0.24768777"
                           z3="2.04413"
                           zFract="0.12138847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60612"
                           xFract="0.3012008"
                           y3="3.71473"
                           yFract="0.83971399"
                           z3="12.49681"
                           zFract="0.74210968"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.38943"
                           xFract="0.06476553"
                           y3="1.24753"
                           yFract="0.28200387"
                           z3="14.71918"
                           zFract="0.87408274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.44641"
                           xFract="0.57433065"
                           y3="4.30824"
                           yFract="0.97387707"
                           z3="8.42827"
                           zFract="0.50050379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99495"
                           xFract="0.4766209"
                           y3="0.7616"
                           yFract="0.17216"
                           z3="10.46988"
                           zFract="0.62174261"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.81382"
                           xFract="0.37795985"
                           y3="1.93446"
                           yFract="0.43728456"
                           z3="4.37406"
                           zFract="0.25974887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.52176"
                           xFract="0.83079407"
                           y3="2.98272"
                           yFract="0.67424394"
                           z3="6.25871"
                           zFract="0.37166679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22926"
                           xFract="0.90945008"
                           y3="4.18526"
                           yFract="0.94607785"
                           z3="0.07012"
                           zFract="0.004164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68078"
                           xFract="0.51802265"
                           y3="3.40411"
                           yFract="0.76949867"
                           z3="2.29335"
                           zFract="0.13618813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68513"
                           xFract="0.27893436"
                           y3="1.28122"
                           yFract="0.28961973"
                           z3="12.64475"
                           zFract="0.75089493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77899"
                           xFract="0.04837427"
                           y3="3.50929"
                           yFract="0.79327405"
                           z3="14.6993"
                           zFract="0.87290219"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.77307"
                           xFract="0.5969399"
                           y3="2.21044"
                           yFract="0.49967"
                           z3="8.29866"
                           zFract="0.49280704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51303"
                           xFract="0.40346031"
                           y3="2.68106"
                           yFract="0.6060533"
                           z3="10.64029"
                           zFract="0.63186222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.836">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.15167"
                           xFract="0.88772784"
                           y3="4.12746"
                           yFract="0.93301215"
                           z3="4.14913"
                           zFract="0.24639164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25109"
                           xFract="0.32782103"
                           y3="0.73348"
                           yFract="0.16580331"
                           z3="6.4016"
                           zFract="0.38015216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89468"
                           xFract="0.40461607"
                           y3="2.03025"
                           yFract="0.45893789"
                           z3="16.72473"
                           zFract="0.99318018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47461"
                           xFract="0.0451765"
                           y3="1.22175"
                           yFract="0.27617629"
                           z3="1.96056"
                           zFract="0.11642576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90022"
                           xFract="0.78395348"
                           y3="3.64483"
                           yFract="0.82391366"
                           z3="12.5118"
                           zFract="0.74299984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.12748"
                           xFract="0.53294223"
                           y3="1.03036"
                           yFract="0.23291318"
                           z3="14.74767"
                           zFract="0.87577459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.07622"
                           xFract="0.08371311"
                           y3="4.33677"
                           yFract="0.98032571"
                           z3="8.44449"
                           zFract="0.50146699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35265"
                           xFract="0.91130044"
                           y3="0.52382"
                           yFract="0.11841039"
                           z3="10.54301"
                           zFract="0.62608536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2545"
                           xFract="0.8458852"
                           y3="1.8471"
                           yFract="0.41753738"
                           z3="4.1477"
                           zFract="0.24630672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.16729"
                           xFract="0.35361534"
                           y3="2.83889"
                           yFract="0.64173067"
                           z3="6.4133"
                           zFract="0.38084695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.33016"
                           xFract="0.38892814"
                           y3="4.01293"
                           yFract="0.90712212"
                           z3="16.78437"
                           zFract="0.99672183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75321"
                           xFract="0.04747257"
                           y3="3.45666"
                           yFract="0.78137706"
                           z3="2.15828"
                           zFract="0.12816715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.31848"
                           xFract="0.81004"
                           y3="1.41914"
                           yFract="0.3207971"
                           z3="12.60172"
                           zFract="0.74833964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.92733"
                           xFract="0.56976738"
                           y3="3.43489"
                           yFract="0.77645654"
                           z3="14.82341"
                           zFract="0.88027233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77987"
                           xFract="0.07903377"
                           y3="2.05003"
                           yFract="0.46340878"
                           z3="8.48819"
                           zFract="0.50406207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13777"
                           xFract="0.92669229"
                           y3="2.76423"
                           yFract="0.62485444"
                           z3="10.44528"
                           zFract="0.62028176"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59923"
                           xFract="0.34684529"
                           y3="4.10664"
                           yFract="0.92830519"
                           z3="4.33318"
                           zFract="0.25732125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89464"
                           xFract="0.85506312"
                           y3="0.81955"
                           yFract="0.18526001"
                           z3="6.41672"
                           zFract="0.38105004"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50975"
                           xFract="0.90414342"
                           y3="1.92044"
                           yFract="0.43411593"
                           z3="16.76229"
                           zFract="0.99541064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99937"
                           xFract="0.51614302"
                           y3="1.10362"
                           yFract="0.24947357"
                           z3="2.04327"
                           zFract="0.1213374"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6150"
                           xFract="0.29882269"
                           y3="3.70907"
                           yFract="0.83843455"
                           z3="12.49129"
                           zFract="0.74178188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.39904"
                           xFract="0.06303003"
                           y3="1.24882"
                           yFract="0.28229547"
                           z3="14.72046"
                           zFract="0.87415875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.45868"
                           xFract="0.57599802"
                           y3="4.30174"
                           yFract="0.97240774"
                           z3="8.43091"
                           zFract="0.50066056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99247"
                           xFract="0.47625634"
                           y3="0.76267"
                           yFract="0.17240187"
                           z3="10.47701"
                           zFract="0.62216602"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.79713"
                           xFract="0.37502822"
                           y3="1.93743"
                           yFract="0.43795592"
                           z3="4.37021"
                           zFract="0.25952024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.54085"
                           xFract="0.83367449"
                           y3="2.97514"
                           yFract="0.67253049"
                           z3="6.26238"
                           zFract="0.37188473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22764"
                           xFract="0.90851357"
                           y3="4.17978"
                           yFract="0.9448391"
                           z3="0.06485"
                           zFract="0.00385105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67734"
                           xFract="0.51746903"
                           y3="3.40517"
                           yFract="0.76973829"
                           z3="2.28526"
                           zFract="0.13570772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68272"
                           xFract="0.27911359"
                           y3="1.28698"
                           yFract="0.29092178"
                           z3="12.63279"
                           zFract="0.7501847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.78462"
                           xFract="0.04641312"
                           y3="3.50169"
                           yFract="0.79155607"
                           z3="14.70164"
                           zFract="0.87304114"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.77996"
                           xFract="0.59814518"
                           y3="2.20917"
                           yFract="0.49938292"
                           z3="8.30775"
                           zFract="0.49334684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52539"
                           xFract="0.40665531"
                           y3="2.68792"
                           yFract="0.607604"
                           z3="10.62751"
                           zFract="0.6311033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.837">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.1495"
                           xFract="0.88850449"
                           y3="4.13809"
                           yFract="0.93541506"
                           z3="4.12892"
                           zFract="0.24519149"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24245"
                           xFract="0.32625621"
                           y3="0.7346"
                           yFract="0.16605649"
                           z3="6.41057"
                           zFract="0.38068483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89986"
                           xFract="0.40520629"
                           y3="2.0265"
                           yFract="0.4580902"
                           z3="16.71512"
                           zFract="0.9926095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48856"
                           xFract="0.04274057"
                           y3="1.22436"
                           yFract="0.27676628"
                           z3="1.96373"
                           zFract="0.116614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90183"
                           xFract="0.78610645"
                           y3="3.66109"
                           yFract="0.82758923"
                           z3="12.52492"
                           zFract="0.74377896"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13587"
                           xFract="0.53475198"
                           y3="1.03184"
                           yFract="0.23324774"
                           z3="14.7463"
                           zFract="0.87569323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.07477"
                           xFract="0.08264858"
                           y3="4.32484"
                           yFract="0.97762894"
                           z3="8.44601"
                           zFract="0.50155726"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35491"
                           xFract="0.90951967"
                           y3="0.50415"
                           yFract="0.11396399"
                           z3="10.54871"
                           zFract="0.62642384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25409"
                           xFract="0.84720305"
                           y3="1.85947"
                           yFract="0.42033362"
                           z3="4.15007"
                           zFract="0.24644746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17372"
                           xFract="0.35542906"
                           y3="2.8438"
                           yFract="0.64284058"
                           z3="6.42319"
                           zFract="0.38143426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32366"
                           xFract="0.3892772"
                           y3="4.00476"
                           yFract="0.90527529"
                           z3="16.77765"
                           zFract="0.99632277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74531"
                           xFract="0.04852633"
                           y3="3.4523"
                           yFract="0.78039148"
                           z3="2.14941"
                           zFract="0.12764041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30833"
                           xFract="0.80931435"
                           y3="1.4303"
                           yFract="0.32331982"
                           z3="12.61144"
                           zFract="0.74891686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.93324"
                           xFract="0.5709187"
                           y3="3.43484"
                           yFract="0.77644524"
                           z3="14.82778"
                           zFract="0.88053183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78178"
                           xFract="0.07822923"
                           y3="2.04622"
                           yFract="0.46254753"
                           z3="8.5083"
                           zFract="0.50525628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13093"
                           xFract="0.92511478"
                           y3="2.76212"
                           yFract="0.62437748"
                           z3="10.44338"
                           zFract="0.62016894"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6061"
                           xFract="0.34553655"
                           y3="4.10696"
                           yFract="0.92837752"
                           z3="4.33551"
                           zFract="0.25745962"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9030"
                           xFract="0.85756323"
                           y3="0.82719"
                           yFract="0.18698703"
                           z3="6.40846"
                           zFract="0.38055953"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.50163"
                           xFract="0.90193556"
                           y3="1.91497"
                           yFract="0.43287944"
                           z3="16.76218"
                           zFract="0.9954041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00409"
                           xFract="0.5180933"
                           y3="1.1127"
                           yFract="0.2515261"
                           z3="2.04241"
                           zFract="0.12128633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6237"
                           xFract="0.29638487"
                           y3="3.70257"
                           yFract="0.83696522"
                           z3="12.4865"
                           zFract="0.74149743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.40938"
                           xFract="0.06117197"
                           y3="1.25029"
                           yFract="0.28262777"
                           z3="14.72207"
                           zFract="0.87425436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.4707"
                           xFract="0.57759611"
                           y3="4.29506"
                           yFract="0.97089773"
                           z3="8.43397"
                           zFract="0.50084227"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98838"
                           xFract="0.47540593"
                           y3="0.76223"
                           yFract="0.17230241"
                           z3="10.4841"
                           zFract="0.62258705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.78009"
                           xFract="0.3720179"
                           y3="1.94031"
                           yFract="0.43860694"
                           z3="4.36466"
                           zFract="0.25919066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.56141"
                           xFract="0.83686755"
                           y3="2.96778"
                           yFract="0.67086676"
                           z3="6.26551"
                           zFract="0.3720706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22601"
                           xFract="0.90753101"
                           y3="4.17391"
                           yFract="0.94351218"
                           z3="0.05912"
                           zFract="0.00351078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6749"
                           xFract="0.51709196"
                           y3="3.40606"
                           yFract="0.76993947"
                           z3="2.27648"
                           zFract="0.13518633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6808"
                           xFract="0.27950856"
                           y3="1.2938"
                           yFract="0.29246343"
                           z3="12.62048"
                           zFract="0.74945369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.78991"
                           xFract="0.0443716"
                           y3="3.49279"
                           yFract="0.78954423"
                           z3="14.70381"
                           zFract="0.87317001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.7866"
                           xFract="0.59919979"
                           y3="2.2070"
                           yFract="0.49889239"
                           z3="8.31839"
                           zFract="0.49397868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53798"
                           xFract="0.40998011"
                           y3="2.69553"
                           yFract="0.60932425"
                           z3="10.61359"
                           zFract="0.63027667"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.838">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14599"
                           xFract="0.88908211"
                           y3="4.14928"
                           yFract="0.93794456"
                           z3="4.10909"
                           zFract="0.24401391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23518"
                           xFract="0.32487595"
                           y3="0.73498"
                           yFract="0.16614238"
                           z3="6.41921"
                           zFract="0.38119791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90595"
                           xFract="0.40579494"
                           y3="2.02116"
                           yFract="0.4568831"
                           z3="16.70673"
                           zFract="0.99211127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5028"
                           xFract="0.04024788"
                           y3="1.22697"
                           yFract="0.27735626"
                           z3="1.96804"
                           zFract="0.11686995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90372"
                           xFract="0.78818312"
                           y3="3.67619"
                           yFract="0.83100259"
                           z3="12.53899"
                           zFract="0.74461449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14436"
                           xFract="0.53671806"
                           y3="1.03453"
                           yFract="0.23385582"
                           z3="14.74471"
                           zFract="0.87559881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.0732"
                           xFract="0.0815759"
                           y3="4.31263"
                           yFract="0.97486887"
                           z3="8.44822"
                           zFract="0.5016885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.3581"
                           xFract="0.90795373"
                           y3="0.48477"
                           yFract="0.10958314"
                           z3="10.55374"
                           zFract="0.62672255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25433"
                           xFract="0.84862442"
                           y3="1.87163"
                           yFract="0.42308238"
                           z3="4.15227"
                           zFract="0.24657811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.17889"
                           xFract="0.357212"
                           y3="2.85062"
                           yFract="0.64438224"
                           z3="6.43332"
                           zFract="0.38203582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31796"
                           xFract="0.38963918"
                           y3="3.99809"
                           yFract="0.90376754"
                           z3="16.77195"
                           zFract="0.99598429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73804"
                           xFract="0.04934598"
                           y3="3.44696"
                           yFract="0.77918438"
                           z3="2.13993"
                           zFract="0.12707745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29763"
                           xFract="0.80854997"
                           y3="1.44207"
                           yFract="0.32598042"
                           z3="12.62132"
                           zFract="0.74950357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.93875"
                           xFract="0.57196119"
                           y3="3.43452"
                           yFract="0.77637291"
                           z3="14.8306"
                           zFract="0.8806993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78362"
                           xFract="0.07746101"
                           y3="2.04261"
                           yFract="0.46173149"
                           z3="8.52841"
                           zFract="0.50645049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12436"
                           xFract="0.92376079"
                           y3="2.76152"
                           yFract="0.62424185"
                           z3="10.44212"
                           zFract="0.62009411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6118"
                           xFract="0.34443878"
                           y3="4.10712"
                           yFract="0.92841369"
                           z3="4.33773"
                           zFract="0.25759145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91083"
                           xFract="0.85989063"
                           y3="0.83422"
                           yFract="0.18857616"
                           z3="6.3992"
                           zFract="0.38000964"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.49239"
                           xFract="0.89950845"
                           y3="1.9095"
                           yFract="0.43164294"
                           z3="16.76221"
                           zFract="0.99540589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00918"
                           xFract="0.52024034"
                           y3="1.12288"
                           yFract="0.25382729"
                           z3="2.04157"
                           zFract="0.12123645"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63213"
                           xFract="0.29391401"
                           y3="3.69531"
                           yFract="0.8353241"
                           z3="12.48245"
                           zFract="0.74125692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42024"
                           xFract="0.0592302"
                           y3="1.25192"
                           yFract="0.28299622"
                           z3="14.72387"
                           zFract="0.87436125"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.48237"
                           xFract="0.5791155"
                           y3="4.28829"
                           yFract="0.96936738"
                           z3="8.43741"
                           zFract="0.50104656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98277"
                           xFract="0.47408051"
                           y3="0.76022"
                           yFract="0.17184805"
                           z3="10.49109"
                           zFract="0.62300214"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76285"
                           xFract="0.36895826"
                           y3="1.9431"
                           yFract="0.43923761"
                           z3="4.35755"
                           zFract="0.25876844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.58321"
                           xFract="0.84033953"
                           y3="2.96074"
                           yFract="0.66927538"
                           z3="6.26806"
                           zFract="0.37222203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22442"
                           xFract="0.90652351"
                           y3="4.16775"
                           yFract="0.94211972"
                           z3="0.05305"
                           zFract="0.00315032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67349"
                           xFract="0.51689505"
                           y3="3.40676"
                           yFract="0.77009771"
                           z3="2.26702"
                           zFract="0.13462455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67935"
                           xFract="0.28011759"
                           y3="1.3017"
                           yFract="0.29424923"
                           z3="12.60797"
                           zFract="0.74871079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79473"
                           xFract="0.04229098"
                           y3="3.48273"
                           yFract="0.78727017"
                           z3="14.70576"
                           zFract="0.87328581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.79294"
                           xFract="0.60008604"
                           y3="2.20386"
                           yFract="0.4981826"
                           z3="8.33043"
                           zFract="0.49469366"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5506"
                           xFract="0.41338764"
                           y3="2.70382"
                           yFract="0.6111982"
                           z3="10.59871"
                           zFract="0.62939304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.839">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.14114"
                           xFract="0.88944487"
                           y3="4.16089"
                           yFract="0.940569"
                           z3="4.08983"
                           zFract="0.24287017"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22942"
                           xFract="0.32371783"
                           y3="0.73471"
                           yFract="0.16608135"
                           z3="6.42738"
                           zFract="0.38168308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91284"
                           xFract="0.40635484"
                           y3="2.01418"
                           yFract="0.45530527"
                           z3="16.69965"
                           zFract="0.99169083"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51712"
                           xFract="0.03773048"
                           y3="1.2295"
                           yFract="0.27792817"
                           z3="1.97338"
                           zFract="0.11718706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90578"
                           xFract="0.79015067"
                           y3="3.69003"
                           yFract="0.83413112"
                           z3="12.55395"
                           zFract="0.74550287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15273"
                           xFract="0.53878271"
                           y3="1.0383"
                           yFract="0.23470803"
                           z3="14.7429"
                           zFract="0.87549133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.07145"
                           xFract="0.08052263"
                           y3="4.30028"
                           yFract="0.97207715"
                           z3="8.45111"
                           zFract="0.50186012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36213"
                           xFract="0.90662005"
                           y3="0.46599"
                           yFract="0.10533793"
                           z3="10.55808"
                           zFract="0.62698027"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2551"
                           xFract="0.85011677"
                           y3="1.8835"
                           yFract="0.42576559"
                           z3="4.15426"
                           zFract="0.24669628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18291"
                           xFract="0.35897777"
                           y3="2.85928"
                           yFract="0.64633983"
                           z3="6.44362"
                           zFract="0.38264747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31318"
                           xFract="0.38999172"
                           y3="3.99293"
                           yFract="0.90260112"
                           z3="16.76732"
                           zFract="0.99570934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73147"
                           xFract="0.04993366"
                           y3="3.44078"
                           yFract="0.77778739"
                           z3="2.12987"
                           zFract="0.12648005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28645"
                           xFract="0.80774814"
                           y3="1.45434"
                           yFract="0.32875405"
                           z3="12.63118"
                           zFract="0.75008909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.94375"
                           xFract="0.57286994"
                           y3="3.4339"
                           yFract="0.77623276"
                           z3="14.83181"
                           zFract="0.88077115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78528"
                           xFract="0.07674045"
                           y3="2.03911"
                           yFract="0.46094032"
                           z3="8.54825"
                           zFract="0.50762867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11819"
                           xFract="0.92264673"
                           y3="2.76235"
                           yFract="0.62442947"
                           z3="10.44163"
                           zFract="0.62006501"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61631"
                           xFract="0.34356153"
                           y3="4.10717"
                           yFract="0.92842499"
                           z3="4.33985"
                           zFract="0.25771734"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91806"
                           xFract="0.86202033"
                           y3="0.84054"
                           yFract="0.1900048"
                           z3="6.38911"
                           zFract="0.37941045"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.48214"
                           xFract="0.89688701"
                           y3="1.90406"
                           yFract="0.43041323"
                           z3="16.76241"
                           zFract="0.99541776"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01449"
                           xFract="0.52253895"
                           y3="1.13402"
                           yFract="0.25634549"
                           z3="2.04074"
                           zFract="0.12118716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6402"
                           xFract="0.29143451"
                           y3="3.68735"
                           yFract="0.83352474"
                           z3="12.47915"
                           zFract="0.74106096"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43138"
                           xFract="0.05724491"
                           y3="1.25365"
                           yFract="0.28338729"
                           z3="14.72579"
                           zFract="0.87447527"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.49361"
                           xFract="0.58055411"
                           y3="4.28155"
                           yFract="0.96784381"
                           z3="8.44118"
                           zFract="0.50127043"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97579"
                           xFract="0.47230605"
                           y3="0.75661"
                           yFract="0.17103201"
                           z3="10.49787"
                           zFract="0.62340477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74558"
                           xFract="0.36588483"
                           y3="1.94582"
                           yFract="0.43985247"
                           z3="4.34903"
                           zFract="0.25826249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.60595"
                           xFract="0.84404186"
                           y3="2.95411"
                           yFract="0.66777667"
                           z3="6.27003"
                           zFract="0.37233902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22293"
                           xFract="0.90551411"
                           y3="4.1614"
                           yFract="0.9406843"
                           z3="0.04677"
                           zFract="0.00277739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67312"
                           xFract="0.51688139"
                           y3="3.40728"
                           yFract="0.77021525"
                           z3="2.25695"
                           zFract="0.13402656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67834"
                           xFract="0.28093258"
                           y3="1.31066"
                           yFract="0.29627463"
                           z3="12.59543"
                           zFract="0.74796612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79893"
                           xFract="0.04022097"
                           y3="3.47169"
                           yFract="0.78477458"
                           z3="14.70749"
                           zFract="0.87338854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.79892"
                           xFract="0.60078879"
                           y3="2.19972"
                           yFract="0.49724675"
                           z3="8.34365"
                           zFract="0.49547872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56307"
                           xFract="0.41683588"
                           y3="2.71273"
                           yFract="0.61321231"
                           z3="10.58307"
                           zFract="0.62846428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.840">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.13501"
                           xFract="0.88958531"
                           y3="4.17275"
                           yFract="0.94324995"
                           z3="4.0713"
                           zFract="0.24176979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22524"
                           xFract="0.32280911"
                           y3="0.73391"
                           yFract="0.16590051"
                           z3="6.43498"
                           zFract="0.38213439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92036"
                           xFract="0.40685498"
                           y3="2.00558"
                           yFract="0.45336124"
                           z3="16.69395"
                           zFract="0.99135234"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53131"
                           xFract="0.03521932"
                           y3="1.23186"
                           yFract="0.27846164"
                           z3="1.97961"
                           zFract="0.11755702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90793"
                           xFract="0.79198324"
                           y3="3.70252"
                           yFract="0.83695448"
                           z3="12.5697"
                           zFract="0.74643817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16077"
                           xFract="0.54088901"
                           y3="1.04301"
                           yFract="0.23577272"
                           z3="14.7409"
                           zFract="0.87537256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.06948"
                           xFract="0.07951129"
                           y3="4.28792"
                           yFract="0.96928318"
                           z3="8.45465"
                           zFract="0.50207033"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36689"
                           xFract="0.90553213"
                           y3="0.44812"
                           yFract="0.10129842"
                           z3="10.56175"
                           zFract="0.62719821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25627"
                           xFract="0.8516456"
                           y3="1.8950"
                           yFract="0.42836517"
                           z3="4.1560"
                           zFract="0.24679961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1859"
                           xFract="0.36073743"
                           y3="2.86967"
                           yFract="0.64868849"
                           z3="6.45399"
                           zFract="0.38326328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30939"
                           xFract="0.39032"
                           y3="3.98927"
                           yFract="0.90177378"
                           z3="16.76379"
                           zFract="0.99549971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72567"
                           xFract="0.05029714"
                           y3="3.43395"
                           yFract="0.77624347"
                           z3="2.11929"
                           zFract="0.12585177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27492"
                           xFract="0.80691961"
                           y3="1.46698"
                           yFract="0.33161132"
                           z3="12.64084"
                           zFract="0.75066274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.94813"
                           xFract="0.57362341"
                           y3="3.43298"
                           yFract="0.77602479"
                           z3="14.83137"
                           zFract="0.88074502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78664"
                           xFract="0.07608653"
                           y3="2.03568"
                           yFract="0.46016497"
                           z3="8.56756"
                           zFract="0.50877537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11252"
                           xFract="0.92177975"
                           y3="2.7645"
                           yFract="0.62491547"
                           z3="10.44206"
                           zFract="0.62009055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61961"
                           xFract="0.34292003"
                           y3="4.10721"
                           yFract="0.92843403"
                           z3="4.34185"
                           zFract="0.25783611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92463"
                           xFract="0.86392814"
                           y3="0.84604"
                           yFract="0.19124807"
                           z3="6.37831"
                           zFract="0.37876911"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.47106"
                           xFract="0.89410986"
                           y3="1.89868"
                           yFract="0.42919708"
                           z3="16.76281"
                           zFract="0.99544152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01989"
                           xFract="0.52494786"
                           y3="1.14598"
                           yFract="0.25904904"
                           z3="2.03995"
                           zFract="0.12114025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6478"
                           xFract="0.28898372"
                           y3="3.67883"
                           yFract="0.83159879"
                           z3="12.47659"
                           zFract="0.74090893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44258"
                           xFract="0.05525692"
                           y3="1.25546"
                           yFract="0.28379644"
                           z3="14.72771"
                           zFract="0.87458928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.50433"
                           xFract="0.58190787"
                           y3="4.27496"
                           yFract="0.96635414"
                           z3="8.44525"
                           zFract="0.50151213"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96759"
                           xFract="0.47011305"
                           y3="0.75141"
                           yFract="0.16985655"
                           z3="10.50438"
                           zFract="0.62379135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72846"
                           xFract="0.36283172"
                           y3="1.94846"
                           yFract="0.44044923"
                           z3="4.33929"
                           zFract="0.25768409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.62932"
                           xFract="0.84792178"
                           y3="2.94796"
                           yFract="0.66638647"
                           z3="6.27145"
                           zFract="0.37242334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22158"
                           xFract="0.90452308"
                           y3="4.15497"
                           yFract="0.9392308"
                           z3="0.04038"
                           zFract="0.00239792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6738"
                           xFract="0.5170518"
                           y3="3.40761"
                           yFract="0.77028985"
                           z3="2.2463"
                           zFract="0.13339412"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67772"
                           xFract="0.28194145"
                           y3="1.32066"
                           yFract="0.29853513"
                           z3="12.58303"
                           zFract="0.74722976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.8024"
                           xFract="0.03820345"
                           y3="3.45985"
                           yFract="0.78209815"
                           z3="14.70899"
                           zFract="0.87347762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.8045"
                           xFract="0.60129343"
                           y3="2.19452"
                           yFract="0.4960713"
                           z3="8.35781"
                           zFract="0.49631959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5752"
                           xFract="0.42027407"
                           y3="2.72214"
                           yFract="0.61533944"
                           z3="10.5669"
                           zFract="0.62750404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.841">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.12767"
                           xFract="0.88950018"
                           y3="4.18471"
                           yFract="0.9459535"
                           z3="4.05367"
                           zFract="0.24072285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22272"
                           xFract="0.32218016"
                           y3="0.73271"
                           yFract="0.16562925"
                           z3="6.44192"
                           zFract="0.38254652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92836"
                           xFract="0.40726937"
                           y3="1.99539"
                           yFract="0.4510578"
                           z3="16.68966"
                           zFract="0.99109758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.54519"
                           xFract="0.03274397"
                           y3="1.2340"
                           yFract="0.27894538"
                           z3="1.98657"
                           zFract="0.11797033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91008"
                           xFract="0.79366098"
                           y3="3.71364"
                           yFract="0.83946815"
                           z3="12.58613"
                           zFract="0.74741385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.16825"
                           xFract="0.54297271"
                           y3="1.04849"
                           yFract="0.23701148"
                           z3="14.73873"
                           zFract="0.87524369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.06725"
                           xFract="0.07856668"
                           y3="4.2757"
                           yFract="0.96652085"
                           z3="8.45879"
                           zFract="0.50231618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.37228"
                           xFract="0.90470544"
                           y3="0.43147"
                           yFract="0.09753469"
                           z3="10.56477"
                           zFract="0.62737755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2577"
                           xFract="0.85317334"
                           y3="1.90604"
                           yFract="0.43086076"
                           z3="4.15745"
                           zFract="0.24688572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18799"
                           xFract="0.36249497"
                           y3="2.8816"
                           yFract="0.65138526"
                           z3="6.46433"
                           zFract="0.38387731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30665"
                           xFract="0.39060548"
                           y3="3.98705"
                           yFract="0.90127195"
                           z3="16.76135"
                           zFract="0.99535482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72068"
                           xFract="0.05045005"
                           y3="3.42666"
                           yFract="0.77459557"
                           z3="2.10827"
                           zFract="0.12519736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26315"
                           xFract="0.80606896"
                           y3="1.47984"
                           yFract="0.33451832"
                           z3="12.65012"
                           zFract="0.75121383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95176"
                           xFract="0.57419162"
                           y3="3.43172"
                           yFract="0.77573997"
                           z3="14.82929"
                           zFract="0.8806215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78763"
                           xFract="0.07550279"
                           y3="2.03223"
                           yFract="0.45938509"
                           z3="8.58606"
                           zFract="0.50987398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10745"
                           xFract="0.92116133"
                           y3="2.76781"
                           yFract="0.6256637"
                           z3="10.44354"
                           zFract="0.62017844"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62172"
                           xFract="0.34252053"
                           y3="4.10733"
                           yFract="0.92846116"
                           z3="4.34371"
                           zFract="0.25794657"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93053"
                           xFract="0.8656042"
                           y3="0.85065"
                           yFract="0.19229016"
                           z3="6.36698"
                           zFract="0.37809629"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.45931"
                           xFract="0.89121285"
                           y3="1.8934"
                           yFract="0.42800353"
                           z3="16.76343"
                           zFract="0.99547833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02522"
                           xFract="0.5274154"
                           y3="1.15858"
                           yFract="0.26189727"
                           z3="2.03922"
                           zFract="0.1210969"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65484"
                           xFract="0.28659057"
                           y3="3.66985"
                           yFract="0.82956887"
                           z3="12.47478"
                           zFract="0.74080145"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4536"
                           xFract="0.0533053"
                           y3="1.25728"
                           yFract="0.28420784"
                           z3="14.72955"
                           zFract="0.87469855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.51443"
                           xFract="0.58316965"
                           y3="4.26863"
                           yFract="0.96492325"
                           z3="8.44955"
                           zFract="0.50176748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95836"
                           xFract="0.46754548"
                           y3="0.74468"
                           yFract="0.16833523"
                           z3="10.51055"
                           zFract="0.62415775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71164"
                           xFract="0.35983056"
                           y3="1.95104"
                           yFract="0.44103244"
                           z3="4.32854"
                           zFract="0.25704571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.65301"
                           xFract="0.85192651"
                           y3="2.94236"
                           yFract="0.6651206"
                           z3="6.27241"
                           zFract="0.37248035"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.22039"
                           xFract="0.90356902"
                           y3="4.14859"
                           yFract="0.9377886"
                           z3="0.03401"
                           zFract="0.00201965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6755"
                           xFract="0.51740269"
                           y3="3.40777"
                           yFract="0.77032602"
                           z3="2.23513"
                           zFract="0.1327308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67745"
                           xFract="0.28313074"
                           y3="1.33165"
                           yFract="0.30101942"
                           z3="12.57094"
                           zFract="0.74651181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80501"
                           xFract="0.03628534"
                           y3="3.4474"
                           yFract="0.77928382"
                           z3="14.71025"
                           zFract="0.87355244"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.80963"
                           xFract="0.6015879"
                           y3="2.18824"
                           yFract="0.4946517"
                           z3="8.37263"
                           zFract="0.49719966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5868"
                           xFract="0.42365485"
                           y3="2.73196"
                           yFract="0.61755925"
                           z3="10.55043"
                           zFract="0.62652598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.842">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.11922"
                           xFract="0.88918757"
                           y3="4.19658"
                           yFract="0.94863671"
                           z3="4.03709"
                           zFract="0.23973827"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22187"
                           xFract="0.321851"
                           y3="0.73127"
                           yFract="0.16530374"
                           z3="6.44812"
                           zFract="0.3829147"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93663"
                           xFract="0.40757047"
                           y3="1.98373"
                           yFract="0.44842206"
                           z3="16.68679"
                           zFract="0.99092715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55855"
                           xFract="0.03033539"
                           y3="1.23583"
                           yFract="0.27935905"
                           z3="1.9941"
                           zFract="0.11841749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91215"
                           xFract="0.7951682"
                           y3="3.72339"
                           yFract="0.84167214"
                           z3="12.60309"
                           zFract="0.748421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17498"
                           xFract="0.54497627"
                           y3="1.05456"
                           yFract="0.2383836"
                           z3="14.73643"
                           zFract="0.87510711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.06474"
                           xFract="0.07770627"
                           y3="4.26374"
                           yFract="0.96381729"
                           z3="8.46345"
                           zFract="0.50259291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.37817"
                           xFract="0.90414616"
                           y3="0.41632"
                           yFract="0.09411004"
                           z3="10.56717"
                           zFract="0.62752007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25928"
                           xFract="0.85467168"
                           y3="1.91656"
                           yFract="0.4332388"
                           z3="4.15854"
                           zFract="0.24695044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18934"
                           xFract="0.3642591"
                           y3="2.89487"
                           yFract="0.65438495"
                           z3="6.47451"
                           zFract="0.38448184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30497"
                           xFract="0.39083829"
                           y3="3.9862"
                           yFract="0.90107981"
                           z3="16.75997"
                           zFract="0.99527287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71654"
                           xFract="0.05040604"
                           y3="3.4191"
                           yFract="0.77288663"
                           z3="2.09692"
                           zFract="0.12452335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25126"
                           xFract="0.80520386"
                           y3="1.49278"
                           yFract="0.3374434"
                           z3="12.65886"
                           zFract="0.75173284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95453"
                           xFract="0.57455079"
                           y3="3.4301"
                           yFract="0.77537377"
                           z3="14.82567"
                           zFract="0.88040653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78816"
                           xFract="0.07499779"
                           y3="2.02868"
                           yFract="0.45858262"
                           z3="8.60351"
                           zFract="0.51091023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10305"
                           xFract="0.92078371"
                           y3="2.77209"
                           yFract="0.62663119"
                           z3="10.44618"
                           zFract="0.62033521"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6227"
                           xFract="0.34235806"
                           y3="4.10759"
                           yFract="0.92851993"
                           z3="4.34541"
                           zFract="0.25804752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93573"
                           xFract="0.86703246"
                           y3="0.85428"
                           yFract="0.19311073"
                           z3="6.35526"
                           zFract="0.37740031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.44711"
                           xFract="0.88824018"
                           y3="1.88823"
                           yFract="0.42683485"
                           z3="16.76431"
                           zFract="0.99553059"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03036"
                           xFract="0.52989774"
                           y3="1.17164"
                           yFract="0.26484948"
                           z3="2.03857"
                           zFract="0.1210583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66124"
                           xFract="0.28428767"
                           y3="3.66056"
                           yFract="0.82746886"
                           z3="12.4737"
                           zFract="0.74073731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46421"
                           xFract="0.05143168"
                           y3="1.25908"
                           yFract="0.28461473"
                           z3="14.73123"
                           zFract="0.87479831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.52387"
                           xFract="0.58434404"
                           y3="4.26267"
                           yFract="0.96357599"
                           z3="8.45403"
                           zFract="0.50203352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94832"
                           xFract="0.46465432"
                           y3="0.73649"
                           yFract="0.16648388"
                           z3="10.5163"
                           zFract="0.62449921"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6953"
                           xFract="0.35691659"
                           y3="1.95356"
                           yFract="0.44160208"
                           z3="4.3170"
                           zFract="0.25636042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.6767"
                           xFract="0.85600244"
                           y3="2.93739"
                           yFract="0.66399713"
                           z3="6.27298"
                           zFract="0.3725142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21938"
                           xFract="0.90266602"
                           y3="4.14235"
                           yFract="0.93637805"
                           z3="0.02774"
                           zFract="0.00164731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67818"
                           xFract="0.51792621"
                           y3="3.40776"
                           yFract="0.77032376"
                           z3="2.22347"
                           zFract="0.13203838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67746"
                           xFract="0.28447657"
                           y3="1.34354"
                           yFract="0.30370715"
                           z3="12.5593"
                           zFract="0.74582058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80667"
                           xFract="0.03450913"
                           y3="3.43456"
                           yFract="0.77638134"
                           z3="14.71128"
                           zFract="0.87361361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.81429"
                           xFract="0.60166717"
                           y3="2.18087"
                           yFract="0.49298572"
                           z3="8.38783"
                           zFract="0.4981023"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59771"
                           xFract="0.42693107"
                           y3="2.74205"
                           yFract="0.6198401"
                           z3="10.53391"
                           zFract="0.62554496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.843">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.10979"
                           xFract="0.8886526"
                           y3="4.20818"
                           yFract="0.95125889"
                           z3="4.02169"
                           zFract="0.23882375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22269"
                           xFract="0.3218386"
                           y3="0.72974"
                           yFract="0.16495788"
                           z3="6.45356"
                           zFract="0.38323775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94498"
                           xFract="0.40773918"
                           y3="1.97076"
                           yFract="0.44549019"
                           z3="16.68531"
                           zFract="0.99083926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57121"
                           xFract="0.02802542"
                           y3="1.23732"
                           yFract="0.27969586"
                           z3="2.00201"
                           zFract="0.11888722"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91408"
                           xFract="0.79649996"
                           y3="3.73183"
                           yFract="0.84358"
                           z3="12.6204"
                           zFract="0.74944894"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18076"
                           xFract="0.54684019"
                           y3="1.06104"
                           yFract="0.2398484"
                           z3="14.73404"
                           zFract="0.87496518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.0619"
                           xFract="0.07695454"
                           y3="4.25217"
                           yFract="0.9612019"
                           z3="8.46855"
                           zFract="0.50289577"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.38443"
                           xFract="0.90385937"
                           y3="0.40294"
                           yFract="0.09108549"
                           z3="10.56904"
                           zFract="0.62763112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26086"
                           xFract="0.85610672"
                           y3="1.92652"
                           yFract="0.43549026"
                           z3="4.15925"
                           zFract="0.24699261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19008"
                           xFract="0.36602814"
                           y3="2.90924"
                           yFract="0.65763328"
                           z3="6.4844"
                           zFract="0.38506915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30435"
                           xFract="0.39100262"
                           y3="3.98658"
                           yFract="0.90116571"
                           z3="16.75961"
                           zFract="0.99525149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71327"
                           xFract="0.05018607"
                           y3="3.41149"
                           yFract="0.77116639"
                           z3="2.08534"
                           zFract="0.12383568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23936"
                           xFract="0.8043289"
                           y3="1.50565"
                           yFract="0.34035266"
                           z3="12.66688"
                           zFract="0.7522091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95633"
                           xFract="0.57467599"
                           y3="3.42809"
                           yFract="0.77491941"
                           z3="14.82061"
                           zFract="0.88010605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78818"
                           xFract="0.07457682"
                           y3="2.02499"
                           yFract="0.45774849"
                           z3="8.6197"
                           zFract="0.51187165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09939"
                           xFract="0.92063686"
                           y3="2.77713"
                           yFract="0.62777048"
                           z3="10.45006"
                           zFract="0.62056562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62261"
                           xFract="0.34243219"
                           y3="4.10809"
                           yFract="0.92863295"
                           z3="4.34692"
                           zFract="0.25813719"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94027"
                           xFract="0.86821623"
                           y3="0.85689"
                           yFract="0.19370072"
                           z3="6.3433"
                           zFract="0.37669008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.43466"
                           xFract="0.88523665"
                           y3="1.88322"
                           yFract="0.42570234"
                           z3="16.76547"
                           zFract="0.99559948"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03517"
                           xFract="0.532346"
                           y3="1.18497"
                           yFract="0.26786273"
                           z3="2.03803"
                           zFract="0.12102623"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6669"
                           xFract="0.28211156"
                           y3="3.65111"
                           yFract="0.82533269"
                           z3="12.47335"
                           zFract="0.74071653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47418"
                           xFract="0.04967204"
                           y3="1.26078"
                           yFract="0.28499901"
                           z3="14.73271"
                           zFract="0.8748862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.53258"
                           xFract="0.5854309"
                           y3="4.2572"
                           yFract="0.9623395"
                           z3="8.45863"
                           zFract="0.50230668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93768"
                           xFract="0.46149652"
                           y3="0.72698"
                           yFract="0.16433414"
                           z3="10.5216"
                           zFract="0.62481395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67962"
                           xFract="0.35412617"
                           y3="1.95603"
                           yFract="0.44216042"
                           z3="4.3049"
                           zFract="0.25564188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.70008"
                           xFract="0.86009342"
                           y3="2.93309"
                           yFract="0.66302512"
                           z3="6.27327"
                           zFract="0.37253142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21855"
                           xFract="0.90182539"
                           y3="4.13635"
                           yFract="0.93502175"
                           z3="0.02166"
                           zFract="0.00128626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68176"
                           xFract="0.51860783"
                           y3="3.40759"
                           yFract="0.77028533"
                           z3="2.21138"
                           zFract="0.13132043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67767"
                           xFract="0.28595197"
                           y3="1.35623"
                           yFract="0.30657573"
                           z3="12.54826"
                           zFract="0.74516498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.8073"
                           xFract="0.03291082"
                           y3="3.42151"
                           yFract="0.77343139"
                           z3="14.71209"
                           zFract="0.87366171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.81846"
                           xFract="0.60152958"
                           y3="2.17243"
                           yFract="0.49107786"
                           z3="8.4031"
                           zFract="0.49900909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60777"
                           xFract="0.43005671"
                           y3="2.75228"
                           yFract="0.62215259"
                           z3="10.5176"
                           zFract="0.62457641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s1s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.844">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.09955"
                           xFract="0.88791046"
                           y3="4.21935"
                           yFract="0.95378386"
                           z3="4.00758"
                           zFract="0.23798585"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22513"
                           xFract="0.32215012"
                           y3="0.72827"
                           yFract="0.16462559"
                           z3="6.4582"
                           zFract="0.38351329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95318"
                           xFract="0.40774853"
                           y3="1.95664"
                           yFract="0.44229837"
                           z3="16.68517"
                           zFract="0.99083095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58302"
                           xFract="0.02583776"
                           y3="1.23842"
                           yFract="0.27994452"
                           z3="2.01012"
                           zFract="0.11936882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91582"
                           xFract="0.79765437"
                           y3="3.73903"
                           yFract="0.84520756"
                           z3="12.63785"
                           zFract="0.75048519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18543"
                           xFract="0.54851281"
                           y3="1.06775"
                           yFract="0.2413652"
                           z3="14.73161"
                           zFract="0.87482088"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.05874"
                           xFract="0.07632197"
                           y3="4.2411"
                           yFract="0.95869953"
                           z3="8.47398"
                           zFract="0.50321823"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39093"
                           xFract="0.90384788"
                           y3="0.39158"
                           yFract="0.08851757"
                           z3="10.57046"
                           zFract="0.62771544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26232"
                           xFract="0.85745045"
                           y3="1.93588"
                           yFract="0.43760609"
                           z3="4.15954"
                           zFract="0.24700983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19037"
                           xFract="0.36780402"
                           y3="2.92445"
                           yFract="0.6610715"
                           z3="6.49388"
                           zFract="0.38563211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30474"
                           xFract="0.39109468"
                           y3="3.98807"
                           yFract="0.90150252"
                           z3="16.76019"
                           zFract="0.99528593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71085"
                           xFract="0.04981553"
                           y3="3.40402"
                           yFract="0.7694778"
                           z3="2.07365"
                           zFract="0.12314148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22758"
                           xFract="0.80345142"
                           y3="1.51829"
                           yFract="0.34320993"
                           z3="12.67403"
                           zFract="0.7526337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95706"
                           xFract="0.5745465"
                           y3="3.42568"
                           yFract="0.77437463"
                           z3="14.81431"
                           zFract="0.87973193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78765"
                           xFract="0.07423977"
                           y3="2.02109"
                           yFract="0.4568669"
                           z3="8.63444"
                           zFract="0.51274697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09653"
                           xFract="0.92070539"
                           y3="2.78269"
                           yFract="0.62902732"
                           z3="10.45524"
                           zFract="0.62087323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62153"
                           xFract="0.34273178"
                           y3="4.10887"
                           yFract="0.92880927"
                           z3="4.3482"
                           zFract="0.2582132"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94418"
                           xFract="0.86915686"
                           y3="0.85844"
                           yFract="0.1940511"
                           z3="6.33124"
                           zFract="0.37597391"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.42218"
                           xFract="0.88224533"
                           y3="1.87837"
                           yFract="0.424606"
                           z3="16.76694"
                           zFract="0.99568677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03952"
                           xFract="0.53471437"
                           y3="1.19839"
                           yFract="0.27089632"
                           z3="2.03764"
                           zFract="0.12100307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67175"
                           xFract="0.28009175"
                           y3="3.64164"
                           yFract="0.823192"
                           z3="12.4737"
                           zFract="0.74073731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48333"
                           xFract="0.04805938"
                           y3="1.26236"
                           yFract="0.28535617"
                           z3="14.73394"
                           zFract="0.87495925"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.54052"
                           xFract="0.58643371"
                           y3="4.25232"
                           yFract="0.96123638"
                           z3="8.46331"
                           zFract="0.5025846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92664"
                           xFract="0.45812591"
                           y3="0.71628"
                           yFract="0.16191541"
                           z3="10.52639"
                           zFract="0.6250984"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66474"
                           xFract="0.35148671"
                           y3="1.95845"
                           yFract="0.44270746"
                           z3="4.29243"
                           zFract="0.25490136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.72286"
                           xFract="0.86414944"
                           y3="2.92952"
                           yFract="0.66221813"
                           z3="6.27339"
                           zFract="0.37253855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21788"
                           xFract="0.90105111"
                           y3="4.13066"
                           yFract="0.93373553"
                           z3="0.01583"
                           zFract="0.00094005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68618"
                           xFract="0.51943807"
                           y3="3.40728"
                           yFract="0.77021525"
                           z3="2.19891"
                           zFract="0.13057992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67803"
                           xFract="0.28753811"
                           y3="1.36964"
                           yFract="0.30960705"
                           z3="12.53792"
                           zFract="0.74455095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80686"
                           xFract="0.03152085"
                           y3="3.40845"
                           yFract="0.77047918"
                           z3="14.71271"
                           zFract="0.87369852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.82213"
                           xFract="0.6011743"
                           y3="2.16293"
                           yFract="0.48893038"
                           z3="8.41817"
                           zFract="0.49990401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61683"
                           xFract="0.43298659"
                           y3="2.76251"
                           yFract="0.62446508"
                           z3="10.50176"
                           zFract="0.62363577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s2s9s10s17;s1s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s5s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.845">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.08863"
                           xFract="0.88696738"
                           y3="4.22992"
                           yFract="0.9561732"
                           z3="3.99483"
                           zFract="0.2372287"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22913"
                           xFract="0.32279189"
                           y3="0.72702"
                           yFract="0.16434303"
                           z3="6.46204"
                           zFract="0.38374132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96103"
                           xFract="0.40758426"
                           y3="1.94159"
                           yFract="0.43889632"
                           z3="16.68629"
                           zFract="0.99089746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59382"
                           xFract="0.02380149"
                           y3="1.23911"
                           yFract="0.28010049"
                           z3="2.01824"
                           zFract="0.11985102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91733"
                           xFract="0.79863604"
                           y3="3.7451"
                           yFract="0.84657968"
                           z3="12.65526"
                           zFract="0.75151906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18885"
                           xFract="0.54994751"
                           y3="1.07452"
                           yFract="0.24289556"
                           z3="14.72919"
                           zFract="0.87467717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.05523"
                           xFract="0.07582347"
                           y3="4.23061"
                           yFract="0.95632826"
                           z3="8.47962"
                           zFract="0.50355315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.39757"
                           xFract="0.90411245"
                           y3="0.38242"
                           yFract="0.08644695"
                           z3="10.57153"
                           zFract="0.62777899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26352"
                           xFract="0.85867433"
                           y3="1.94463"
                           yFract="0.43958402"
                           z3="4.15938"
                           zFract="0.24700033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19034"
                           xFract="0.36958281"
                           y3="2.94024"
                           yFract="0.66464083"
                           z3="6.50284"
                           zFract="0.38616419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.30608"
                           xFract="0.39110813"
                           y3="3.99051"
                           yFract="0.90205408"
                           z3="16.76162"
                           zFract="0.99537085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70928"
                           xFract="0.04931701"
                           y3="3.39689"
                           yFract="0.76786607"
                           z3="2.06197"
                           zFract="0.12244788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21602"
                           xFract="0.80257407"
                           y3="1.53055"
                           yFract="0.34598129"
                           z3="12.68018"
                           zFract="0.75299891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95665"
                           xFract="0.57414525"
                           y3="3.42284"
                           yFract="0.77373265"
                           z3="14.80696"
                           zFract="0.87929546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78656"
                           xFract="0.07398297"
                           y3="2.01693"
                           yFract="0.45592653"
                           z3="8.6476"
                           zFract="0.51352846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09451"
                           xFract="0.92097114"
                           y3="2.78854"
                           yFract="0.63034971"
                           z3="10.46176"
                           zFract="0.62126041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61957"
                           xFract="0.34324546"
                           y3="4.11002"
                           yFract="0.92906923"
                           z3="4.34921"
                           zFract="0.25827318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94752"
                           xFract="0.86986383"
                           y3="0.85891"
                           yFract="0.19415734"
                           z3="6.31919"
                           zFract="0.37525833"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40987"
                           xFract="0.87930877"
                           y3="1.87371"
                           yFract="0.4235526"
                           z3="16.76871"
                           zFract="0.99579188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0433"
                           xFract="0.53695873"
                           y3="1.2117"
                           yFract="0.27390504"
                           z3="2.03744"
                           zFract="0.12099119"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67575"
                           xFract="0.27825304"
                           y3="3.6323"
                           yFract="0.82108069"
                           z3="12.47474"
                           zFract="0.74079907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49149"
                           xFract="0.04661791"
                           y3="1.26374"
                           yFract="0.28566812"
                           z3="14.73489"
                           zFract="0.87501566"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5477"
                           xFract="0.58736573"
                           y3="4.24813"
                           yFract="0.96028923"
                           z3="8.46802"
                           zFract="0.5028643"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91541"
                           xFract="0.45460281"
                           y3="0.70456"
                           yFract="0.1592661"
                           z3="10.53064"
                           zFract="0.62535078"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65079"
                           xFract="0.34902592"
                           y3="1.96084"
                           yFract="0.44324771"
                           z3="4.27978"
                           zFract="0.25415015"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.74479"
                           xFract="0.86812609"
                           y3="2.92672"
                           yFract="0.6615852"
                           z3="6.27344"
                           zFract="0.37254151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21735"
                           xFract="0.90034719"
                           y3="4.12535"
                           yFract="0.9325352"
                           z3="0.01028"
                           zFract="0.00061047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69134"
                           xFract="0.52039736"
                           y3="3.40683"
                           yFract="0.77011353"
                           z3="2.18612"
                           zFract="0.12982039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67845"
                           xFract="0.28920268"
                           y3="1.38364"
                           yFract="0.31277175"
                           z3="12.52837"
                           zFract="0.74398383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.80532"
                           xFract="0.03036431"
                           y3="3.39555"
                           yFract="0.76756314"
                           z3="14.71317"
                           zFract="0.87372584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.82533"
                           xFract="0.60061172"
                           y3="2.15241"
                           yFract="0.48655234"
                           z3="8.4328"
                           zFract="0.5007728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62479"
                           xFract="0.43568643"
                           y3="2.77261"
                           yFract="0.62674819"
                           z3="10.48663"
                           zFract="0.62273729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s13s16;s2s4s9s10s17;s2s9s10s18;;s1s4s12s17s20s25;s5s6s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.846">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.07719"
                           xFract="0.88583774"
                           y3="4.23974"
                           yFract="0.95839301"
                           z3="3.98354"
                           zFract="0.23655826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23459"
                           xFract="0.32375905"
                           y3="0.72612"
                           yFract="0.16413958"
                           z3="6.46511"
                           zFract="0.38392363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96833"
                           xFract="0.4072298"
                           y3="1.92581"
                           yFract="0.43532926"
                           z3="16.68858"
                           zFract="0.99103345"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.6035"
                           xFract="0.02193813"
                           y3="1.23939"
                           yFract="0.28016378"
                           z3="2.02622"
                           zFract="0.1203249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91861"
                           xFract="0.79946192"
                           y3="3.75019"
                           yFract="0.84773028"
                           z3="12.67239"
                           zFract="0.75253631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19091"
                           xFract="0.55110353"
                           y3="1.08118"
                           yFract="0.24440105"
                           z3="14.72683"
                           zFract="0.87453703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.05137"
                           xFract="0.07546583"
                           y3="4.22076"
                           yFract="0.95410167"
                           z3="8.48537"
                           zFract="0.50389461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40423"
                           xFract="0.90464767"
                           y3="0.37562"
                           yFract="0.08490981"
                           z3="10.57237"
                           zFract="0.62782887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26437"
                           xFract="0.8597585"
                           y3="1.95275"
                           yFract="0.44141955"
                           z3="4.15874"
                           zFract="0.24696232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19011"
                           xFract="0.37135862"
                           y3="2.95635"
                           yFract="0.66828249"
                           z3="6.51116"
                           zFract="0.38665826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3083"
                           xFract="0.39103635"
                           y3="3.99372"
                           yFract="0.9027797"
                           z3="16.76377"
                           zFract="0.99549853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70852"
                           xFract="0.0487153"
                           y3="3.39025"
                           yFract="0.7663651"
                           z3="2.05039"
                           zFract="0.12176021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20478"
                           xFract="0.80170059"
                           y3="1.54229"
                           yFract="0.34863512"
                           z3="12.68523"
                           zFract="0.7532988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95501"
                           xFract="0.5734546"
                           y3="3.41957"
                           yFract="0.77299347"
                           z3="14.79881"
                           zFract="0.87881148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78492"
                           xFract="0.0738022"
                           y3="2.01249"
                           yFract="0.45492287"
                           z3="8.65907"
                           zFract="0.5142096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09337"
                           xFract="0.92141595"
                           y3="2.79445"
                           yFract="0.63168566"
                           z3="10.46961"
                           zFract="0.62172658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61684"
                           xFract="0.34395508"
                           y3="4.11157"
                           yFract="0.92941961"
                           z3="4.34992"
                           zFract="0.25831534"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95038"
                           xFract="0.87035365"
                           y3="0.85829"
                           yFract="0.19401719"
                           z3="6.30726"
                           zFract="0.37454988"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39794"
                           xFract="0.87646808"
                           y3="1.86924"
                           yFract="0.42254215"
                           z3="16.77079"
                           zFract="0.9959154"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04642"
                           xFract="0.53904336"
                           y3="1.22474"
                           yFract="0.27685273"
                           z3="2.03746"
                           zFract="0.12099238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67883"
                           xFract="0.27662607"
                           y3="3.62324"
                           yFract="0.81903268"
                           z3="12.47644"
                           zFract="0.74090003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49852"
                           xFract="0.04536827"
                           y3="1.26486"
                           yFract="0.28592129"
                           z3="14.73555"
                           zFract="0.87505485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5541"
                           xFract="0.58822981"
                           y3="4.24469"
                           yFract="0.95951162"
                           z3="8.4727"
                           zFract="0.50314221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90416"
                           xFract="0.4509786"
                           y3="0.69198"
                           yFract="0.15642239"
                           z3="10.53434"
                           zFract="0.6255705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6379"
                           xFract="0.34677151"
                           y3="1.96322"
                           yFract="0.44378571"
                           z3="4.26712"
                           zFract="0.25339835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.76566"
                           xFract="0.87198565"
                           y3="2.92472"
                           yFract="0.6611331"
                           z3="6.27353"
                           zFract="0.37254686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21692"
                           xFract="0.89971145"
                           y3="4.12047"
                           yFract="0.93143208"
                           z3="0.00506"
                           zFract="0.00030048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69714"
                           xFract="0.52146837"
                           y3="3.40626"
                           yFract="0.76998469"
                           z3="2.17304"
                           zFract="0.12904365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67888"
                           xFract="0.29092347"
                           y3="1.39812"
                           yFract="0.31604495"
                           z3="12.51969"
                           zFract="0.74346838"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.8027"
                           xFract="0.02945761"
                           y3="3.38299"
                           yFract="0.76472395"
                           z3="14.7135"
                           zFract="0.87374544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.82808"
                           xFract="0.59985255"
                           y3="2.14093"
                           yFract="0.48395729"
                           z3="8.44675"
                           zFract="0.5016012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63157"
                           xFract="0.43812362"
                           y3="2.78243"
                           yFract="0.628968"
                           z3="10.47241"
                           zFract="0.62189285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s13s16;s2s4s9s10s17;s2s9s10s18;;s1s4s12s17s20s25;s5s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.847">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.06537"
                           xFract="0.88453538"
                           y3="4.24869"
                           yFract="0.96041616"
                           z3="3.97376"
                           zFract="0.23597748"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24142"
                           xFract="0.32504639"
                           y3="0.72568"
                           yFract="0.16404012"
                           z3="6.46742"
                           zFract="0.38406081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97489"
                           xFract="0.40667171"
                           y3="1.90951"
                           yFract="0.43164465"
                           z3="16.69193"
                           zFract="0.99123238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.61195"
                           xFract="0.02026923"
                           y3="1.23926"
                           yFract="0.28013439"
                           z3="2.03387"
                           zFract="0.12077919"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91964"
                           xFract="0.80014504"
                           y3="3.75445"
                           yFract="0.84869325"
                           z3="12.68901"
                           zFract="0.75352327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19153"
                           xFract="0.5519494"
                           y3="1.08759"
                           yFract="0.24585003"
                           z3="14.72457"
                           zFract="0.87440282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.04716"
                           xFract="0.07525356"
                           y3="4.21159"
                           yFract="0.9520288"
                           z3="8.4911"
                           zFract="0.50423488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41082"
                           xFract="0.90544723"
                           y3="0.37128"
                           yFract="0.08392876"
                           z3="10.5731"
                           zFract="0.62787222"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26476"
                           xFract="0.86068706"
                           y3="1.96029"
                           yFract="0.44312396"
                           z3="4.15762"
                           zFract="0.24689581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18981"
                           xFract="0.37313203"
                           y3="2.97256"
                           yFract="0.67194676"
                           z3="6.51876"
                           zFract="0.38710958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3113"
                           xFract="0.39088307"
                           y3="3.99756"
                           yFract="0.90364773"
                           z3="16.76656"
                           zFract="0.99566421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70854"
                           xFract="0.04803324"
                           y3="3.38425"
                           yFract="0.7650088"
                           z3="2.03901"
                           zFract="0.12108442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19392"
                           xFract="0.80083029"
                           y3="1.5534"
                           yFract="0.35114653"
                           z3="12.6891"
                           zFract="0.75352861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.95212"
                           xFract="0.57246839"
                           y3="3.41585"
                           yFract="0.77215256"
                           z3="14.79009"
                           zFract="0.87829365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78273"
                           xFract="0.07369405"
                           y3="2.00774"
                           yFract="0.45384914"
                           z3="8.66878"
                           zFract="0.51478621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09311"
                           xFract="0.92201382"
                           y3="2.80019"
                           yFract="0.63298319"
                           z3="10.47876"
                           zFract="0.62226994"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61343"
                           xFract="0.34484869"
                           y3="4.11357"
                           yFract="0.92987171"
                           z3="4.35029"
                           zFract="0.25833731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95284"
                           xFract="0.87064421"
                           y3="0.8566"
                           yFract="0.19363517"
                           z3="6.29554"
                           zFract="0.3738539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38657"
                           xFract="0.87375848"
                           y3="1.86496"
                           yFract="0.42157466"
                           z3="16.77318"
                           zFract="0.99605733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04881"
                           xFract="0.54093761"
                           y3="1.23736"
                           yFract="0.27970548"
                           z3="2.03775"
                           zFract="0.1210096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68098"
                           xFract="0.27522751"
                           y3="3.61459"
                           yFract="0.81707735"
                           z3="12.47878"
                           zFract="0.74103898"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50433"
                           xFract="0.04432356"
                           y3="1.26568"
                           yFract="0.28610665"
                           z3="14.73592"
                           zFract="0.87507683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.55974"
                           xFract="0.5890378"
                           y3="4.24207"
                           yFract="0.95891937"
                           z3="8.47731"
                           zFract="0.50341597"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89304"
                           xFract="0.44730186"
                           y3="0.67871"
                           yFract="0.15342271"
                           z3="10.53749"
                           zFract="0.62575756"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62616"
                           xFract="0.3447411"
                           y3="1.96559"
                           yFract="0.44432145"
                           z3="4.25459"
                           zFract="0.25265427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.78528"
                           xFract="0.87569093"
                           y3="2.92352"
                           yFract="0.66086185"
                           z3="6.27374"
                           zFract="0.37255933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21653"
                           xFract="0.89913553"
                           y3="4.11605"
                           yFract="0.93043294"
                           z3="0.00014"
                           zFract="0.00000831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70348"
                           xFract="0.52263266"
                           y3="3.40558"
                           yFract="0.76983097"
                           z3="2.15971"
                           zFract="0.12825207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67924"
                           xFract="0.2926701"
                           y3="1.41295"
                           yFract="0.31939727"
                           z3="12.51193"
                           zFract="0.74300756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79902"
                           xFract="0.02881155"
                           y3="3.3709"
                           yFract="0.76199101"
                           z3="14.71376"
                           zFract="0.87376088"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83041"
                           xFract="0.5989083"
                           y3="2.12854"
                           yFract="0.48115653"
                           z3="8.45986"
                           zFract="0.50237972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6371"
                           xFract="0.44027316"
                           y3="2.79187"
                           yFract="0.63110191"
                           z3="10.45931"
                           zFract="0.62111492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s13s16;s2s4s9s10s17;s9s10s18;;s1s4s12s17s20s25;s5s13s21s22s24;s11s21s22;s2s10s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.848">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.05331"
                           xFract="0.883073"
                           y3="4.25664"
                           yFract="0.96221325"
                           z3="3.96553"
                           zFract="0.23548875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2495"
                           xFract="0.32664173"
                           y3="0.7258"
                           yFract="0.16406725"
                           z3="6.46901"
                           zFract="0.38415523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98052"
                           xFract="0.40589313"
                           y3="1.89287"
                           yFract="0.42788318"
                           z3="16.69624"
                           zFract="0.99148833"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.61911"
                           xFract="0.01880765"
                           y3="1.23873"
                           yFract="0.28001458"
                           z3="2.04105"
                           zFract="0.12120557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92047"
                           xFract="0.80071555"
                           y3="3.75806"
                           yFract="0.84950929"
                           z3="12.70494"
                           zFract="0.75446925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.19064"
                           xFract="0.55245671"
                           y3="1.09362"
                           yFract="0.24721311"
                           z3="14.72245"
                           zFract="0.87427692"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.04262"
                           xFract="0.07518388"
                           y3="4.20311"
                           yFract="0.9501119"
                           z3="8.49672"
                           zFract="0.50456862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41725"
                           xFract="0.90650255"
                           y3="0.36948"
                           yFract="0.08352187"
                           z3="10.57383"
                           zFract="0.62791557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26459"
                           xFract="0.86144156"
                           y3="1.96726"
                           yFract="0.44469953"
                           z3="4.1560"
                           zFract="0.24679961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18952"
                           xFract="0.3748927"
                           y3="2.98864"
                           yFract="0.67558164"
                           z3="6.52555"
                           zFract="0.3875128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31501"
                           xFract="0.39064505"
                           y3="4.00188"
                           yFract="0.90462427"
                           z3="16.76986"
                           zFract="0.99586017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.70927"
                           xFract="0.04730147"
                           y3="3.37904"
                           yFract="0.76383108"
                           z3="2.02794"
                           zFract="0.12042704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18352"
                           xFract="0.79996528"
                           y3="1.56376"
                           yFract="0.3534884"
                           z3="12.69174"
                           zFract="0.75368539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.94792"
                           xFract="0.57117373"
                           y3="3.41167"
                           yFract="0.77120767"
                           z3="14.78106"
                           zFract="0.87775742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.78004"
                           xFract="0.07364875"
                           y3="2.00268"
                           yFract="0.45270532"
                           z3="8.67669"
                           zFract="0.51525594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09373"
                           xFract="0.92274101"
                           y3="2.80555"
                           yFract="0.63419481"
                           z3="10.48916"
                           zFract="0.62288753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60947"
                           xFract="0.34590535"
                           y3="4.11606"
                           yFract="0.93043457"
                           z3="4.35029"
                           zFract="0.25833731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95498"
                           xFract="0.87075346"
                           y3="0.85386"
                           yFract="0.19301579"
                           z3="6.2841"
                           zFract="0.37317455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37594"
                           xFract="0.87121749"
                           y3="1.86089"
                           yFract="0.42065463"
                           z3="16.77585"
                           zFract="0.99621588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05042"
                           xFract="0.54261588"
                           y3="1.24942"
                           yFract="0.28243164"
                           z3="2.03835"
                           zFract="0.12104523"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68216"
                           xFract="0.27408101"
                           y3="3.60649"
                           yFract="0.81524634"
                           z3="12.48174"
                           zFract="0.74121476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50884"
                           xFract="0.04349039"
                           y3="1.26612"
                           yFract="0.28620611"
                           z3="14.73599"
                           zFract="0.87508098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.56466"
                           xFract="0.58980091"
                           y3="4.2403"
                           yFract="0.95851927"
                           z3="8.48181"
                           zFract="0.5036832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8822"
                           xFract="0.44362002"
                           y3="0.66491"
                           yFract="0.15030322"
                           z3="10.5401"
                           zFract="0.62591255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61565"
                           xFract="0.34295149"
                           y3="1.96796"
                           yFract="0.44485718"
                           z3="4.24232"
                           zFract="0.25192563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.80353"
                           xFract="0.87922068"
                           y3="2.92314"
                           yFract="0.66077595"
                           z3="6.27417"
                           zFract="0.37258487"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21614"
                           xFract="0.8986116"
                           y3="4.11209"
                           yFract="0.92953778"
                           z3="16.83509"
                           zFract="0.99973379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71026"
                           xFract="0.52387179"
                           y3="3.4048"
                           yFract="0.76965466"
                           z3="2.14616"
                           zFract="0.12744741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67949"
                           xFract="0.29442346"
                           y3="1.42803"
                           yFract="0.3228061"
                           z3="12.50511"
                           zFract="0.74260256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79435"
                           xFract="0.02842938"
                           y3="3.35943"
                           yFract="0.75939822"
                           z3="14.7140"
                           zFract="0.87377513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83239"
                           xFract="0.59780059"
                           y3="2.11531"
                           yFract="0.47816589"
                           z3="8.47198"
                           zFract="0.50309946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64136"
                           xFract="0.44211982"
                           y3="2.80083"
                           yFract="0.63312732"
                           z3="10.44749"
                           zFract="0.620413"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
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                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s10s12;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s13s16;s2s4s9s10s17;s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s13s21s22s24;s11s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.849">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.04111"
                           xFract="0.88145889"
                           y3="4.26349"
                           yFract="0.96376169"
                           z3="3.95889"
                           zFract="0.23509444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25872"
                           xFract="0.32853371"
                           y3="0.72657"
                           yFract="0.16424131"
                           z3="6.46993"
                           zFract="0.38420986"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98508"
                           xFract="0.40488926"
                           y3="1.87609"
                           yFract="0.42409006"
                           z3="16.70142"
                           zFract="0.99179594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.62494"
                           xFract="0.01756462"
                           y3="1.23783"
                           yFract="0.27981114"
                           z3="2.04762"
                           zFract="0.12159572"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92111"
                           xFract="0.80119235"
                           y3="3.76117"
                           yFract="0.8502123"
                           z3="12.71996"
                           zFract="0.7553612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.18823"
                           xFract="0.55261333"
                           y3="1.09918"
                           yFract="0.24846995"
                           z3="14.7205"
                           zFract="0.87416113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.03775"
                           xFract="0.07525452"
                           y3="4.1953"
                           yFract="0.94834645"
                           z3="8.50214"
                           zFract="0.50489048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42345"
                           xFract="0.90780106"
                           y3="0.37023"
                           yFract="0.08369141"
                           z3="10.57468"
                           zFract="0.62796605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2638"
                           xFract="0.86201705"
                           y3="1.97372"
                           yFract="0.44615981"
                           z3="4.15389"
                           zFract="0.24667431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18934"
                           xFract="0.37663987"
                           y3="3.00441"
                           yFract="0.67914645"
                           z3="6.5315"
                           zFract="0.38786613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.31932"
                           xFract="0.39032687"
                           y3="4.00653"
                           yFract="0.9056754"
                           z3="16.77356"
                           zFract="0.99607989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71064"
                           xFract="0.04654387"
                           y3="3.37471"
                           yFract="0.76285228"
                           z3="2.01724"
                           zFract="0.11979164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17363"
                           xFract="0.79910516"
                           y3="1.57328"
                           yFract="0.35564039"
                           z3="12.69312"
                           zFract="0.75376734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.94242"
                           xFract="0.56957259"
                           y3="3.40703"
                           yFract="0.7701588"
                           z3="14.77196"
                           zFract="0.87721702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77689"
                           xFract="0.07365847"
                           y3="1.99731"
                           yFract="0.45149144"
                           z3="8.68282"
                           zFract="0.51561997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09521"
                           xFract="0.92357552"
                           y3="2.81037"
                           yFract="0.63528438"
                           z3="10.50072"
                           zFract="0.62357401"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60503"
                           xFract="0.34711363"
                           y3="4.11906"
                           yFract="0.93111273"
                           z3="4.34988"
                           zFract="0.25831296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95691"
                           xFract="0.87070744"
                           y3="0.85011"
                           yFract="0.1921681"
                           z3="6.27298"
                           zFract="0.3725142"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36619"
                           xFract="0.86886912"
                           y3="1.8570"
                           yFract="0.4197753"
                           z3="16.77879"
                           zFract="0.99639047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05119"
                           xFract="0.54405171"
                           y3="1.26079"
                           yFract="0.28500183"
                           z3="2.0393"
                           zFract="0.12110165"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68237"
                           xFract="0.27319786"
                           y3="3.59904"
                           yFract="0.81356227"
                           z3="12.48531"
                           zFract="0.74142676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51201"
                           xFract="0.04286982"
                           y3="1.26612"
                           yFract="0.28620611"
                           z3="14.73578"
                           zFract="0.87506851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.56891"
                           xFract="0.59053345"
                           y3="4.23942"
                           yFract="0.95832034"
                           z3="8.48616"
                           zFract="0.50394152"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87174"
                           xFract="0.43996849"
                           y3="0.65072"
                           yFract="0.14709557"
                           z3="10.54218"
                           zFract="0.62603607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60642"
                           xFract="0.34141471"
                           y3="1.97035"
                           yFract="0.44539744"
                           z3="4.23039"
                           zFract="0.25121718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82032"
                           xFract="0.88255618"
                           y3="2.92357"
                           yFract="0.66087316"
                           z3="6.27486"
                           zFract="0.37262584"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21568"
                           xFract="0.89812596"
                           y3="4.10859"
                           yFract="0.92874661"
                           z3="16.83072"
                           zFract="0.99947428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71738"
                           xFract="0.52516956"
                           y3="3.40395"
                           yFract="0.76946252"
                           z3="2.1324"
                           zFract="0.12663029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67958"
                           xFract="0.29616359"
                           y3="1.44327"
                           yFract="0.3262511"
                           z3="12.49926"
                           zFract="0.74225517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.78875"
                           xFract="0.02830838"
                           y3="3.34866"
                           yFract="0.75696367"
                           z3="14.71426"
                           zFract="0.87379057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83407"
                           xFract="0.59654712"
                           y3="2.10131"
                           yFract="0.4750012"
                           z3="8.48302"
                           zFract="0.50375506"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64435"
                           xFract="0.44365683"
                           y3="2.80925"
                           yFract="0.63503066"
                           z3="10.43707"
                           zFract="0.61979422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10s12;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s13s16;s2s4s9s10s17;s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s13s21s22s24;s11s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.850">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.02887"
                           xFract="0.87970471"
                           y3="4.26917"
                           yFract="0.96504565"
                           z3="3.95387"
                           zFract="0.23479633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26898"
                           xFract="0.33071293"
                           y3="0.72808"
                           yFract="0.16458265"
                           z3="6.47022"
                           zFract="0.38422708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98842"
                           xFract="0.40364655"
                           y3="1.85931"
                           yFract="0.42029695"
                           z3="16.70736"
                           zFract="0.99214868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.6294"
                           xFract="0.01655249"
                           y3="1.2366"
                           yFract="0.27953309"
                           z3="2.05348"
                           zFract="0.12194371"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92162"
                           xFract="0.80160866"
                           y3="3.76397"
                           yFract="0.85084524"
                           z3="12.73391"
                           zFract="0.75618961"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1843"
                           xFract="0.55240797"
                           y3="1.10417"
                           yFract="0.24959794"
                           z3="14.71873"
                           zFract="0.87405602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.03257"
                           xFract="0.07545933"
                           y3="4.18814"
                           yFract="0.94672793"
                           z3="8.50727"
                           zFract="0.50519512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42934"
                           xFract="0.90932597"
                           y3="0.37352"
                           yFract="0.08443511"
                           z3="10.57573"
                           zFract="0.6280284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26231"
                           xFract="0.86240351"
                           y3="1.97972"
                           yFract="0.44751611"
                           z3="4.1513"
                           zFract="0.2465205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.18934"
                           xFract="0.37836915"
                           y3="3.01971"
                           yFract="0.68260501"
                           z3="6.53654"
                           zFract="0.38816543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32415"
                           xFract="0.3899295"
                           y3="4.01138"
                           yFract="0.90677174"
                           z3="16.77758"
                           zFract="0.99631862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71259"
                           xFract="0.04578237"
                           y3="3.37135"
                           yFract="0.76209275"
                           z3="2.00701"
                           zFract="0.11918414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16427"
                           xFract="0.79824256"
                           y3="1.58186"
                           yFract="0.3575799"
                           z3="12.69325"
                           zFract="0.75377506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.9356"
                           xFract="0.56765878"
                           y3="3.40191"
                           yFract="0.76900142"
                           z3="14.76302"
                           zFract="0.87668613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.77332"
                           xFract="0.07371649"
                           y3="1.99164"
                           yFract="0.45020973"
                           z3="8.68715"
                           zFract="0.5158771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09751"
                           xFract="0.92449144"
                           y3="2.81449"
                           yFract="0.6362157"
                           z3="10.51335"
                           zFract="0.62432403"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60022"
                           xFract="0.34845536"
                           y3="4.1226"
                           yFract="0.93191294"
                           z3="4.34904"
                           zFract="0.25826308"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.95871"
                           xFract="0.87052747"
                           y3="0.8454"
                           yFract="0.19110341"
                           z3="6.26222"
                           zFract="0.37187523"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35745"
                           xFract="0.86673994"
                           y3="1.8533"
                           yFract="0.41893891"
                           z3="16.78195"
                           zFract="0.99657813"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05111"
                           xFract="0.54523073"
                           y3="1.27136"
                           yFract="0.28739118"
                           z3="2.04064"
                           zFract="0.12118122"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68158"
                           xFract="0.27259751"
                           y3="3.59236"
                           yFract="0.81205226"
                           z3="12.48947"
                           zFract="0.7416738"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51384"
                           xFract="0.04245505"
                           y3="1.26562"
                           yFract="0.28609309"
                           z3="14.7353"
                           zFract="0.87504001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.57254"
                           xFract="0.59124521"
                           y3="4.23943"
                           yFract="0.9583226"
                           z3="8.49034"
                           zFract="0.50418975"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86175"
                           xFract="0.43638185"
                           y3="0.63629"
                           yFract="0.14383366"
                           z3="10.54378"
                           zFract="0.62613108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5985"
                           xFract="0.34013438"
                           y3="1.97274"
                           yFract="0.4459377"
                           z3="4.21888"
                           zFract="0.25053367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.83558"
                           xFract="0.88568144"
                           y3="2.92479"
                           yFract="0.66114894"
                           z3="6.27587"
                           zFract="0.37268582"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21508"
                           xFract="0.89766378"
                           y3="4.10554"
                           yFract="0.92805715"
                           z3="16.82656"
                           zFract="0.99922724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.72474"
                           xFract="0.52650754"
                           y3="3.40304"
                           yFract="0.76925681"
                           z3="2.11845"
                           zFract="0.12580188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67948"
                           xFract="0.29787329"
                           y3="1.45857"
                           yFract="0.32970967"
                           z3="12.49437"
                           zFract="0.74196478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7823"
                           xFract="0.0284442"
                           y3="3.33869"
                           yFract="0.75470995"
                           z3="14.7146"
                           zFract="0.87381076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.8355"
                           xFract="0.59516786"
                           y3="2.08663"
                           yFract="0.47168279"
                           z3="8.49292"
                           zFract="0.50434296"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64611"
                           xFract="0.44488297"
                           y3="2.81705"
                           yFract="0.63679385"
                           z3="10.42817"
                           zFract="0.61926571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s13s16;s2s4s9s10s17;s9s10s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.851">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.01668"
                           xFract="0.87781904"
                           y3="4.2736"
                           yFract="0.96604705"
                           z3="3.95047"
                           zFract="0.23459443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28017"
                           xFract="0.33316349"
                           y3="0.73038"
                           yFract="0.16510257"
                           z3="6.4699"
                           zFract="0.38420808"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99042"
                           xFract="0.40215847"
                           y3="1.84268"
                           yFract="0.41653774"
                           z3="16.71398"
                           zFract="0.9925418"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63248"
                           xFract="0.0157766"
                           y3="1.23507"
                           yFract="0.27918724"
                           z3="2.05853"
                           zFract="0.1222436"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92205"
                           xFract="0.80199009"
                           y3="3.7666"
                           yFract="0.85143976"
                           z3="12.74664"
                           zFract="0.75694556"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17887"
                           xFract="0.55183889"
                           y3="1.10854"
                           yFract="0.25058577"
                           z3="14.71715"
                           zFract="0.87396219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.02712"
                           xFract="0.0757848"
                           y3="4.18158"
                           yFract="0.94524505"
                           z3="8.51205"
                           zFract="0.50547897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43487"
                           xFract="0.91106183"
                           y3="0.3793"
                           yFract="0.08574168"
                           z3="10.57707"
                           zFract="0.62810797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2601"
                           xFract="0.86260268"
                           y3="1.98531"
                           yFract="0.44877973"
                           z3="4.14826"
                           zFract="0.24633998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1896"
                           xFract="0.38008039"
                           y3="3.0344"
                           yFract="0.68592568"
                           z3="6.54064"
                           zFract="0.3884089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.32944"
                           xFract="0.38945225"
                           y3="4.01632"
                           yFract="0.90788843"
                           z3="16.78181"
                           zFract="0.99656981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71504"
                           xFract="0.04503939"
                           y3="3.36902"
                           yFract="0.76156606"
                           z3="1.9973"
                           zFract="0.11860752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15547"
                           xFract="0.79737543"
                           y3="1.58943"
                           yFract="0.3592911"
                           z3="12.69216"
                           zFract="0.75371033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.92746"
                           xFract="0.56543345"
                           y3="3.39632"
                           yFract="0.7677378"
                           z3="14.75444"
                           zFract="0.87617662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.76937"
                           xFract="0.0738184"
                           y3="1.9857"
                           yFract="0.448867"
                           z3="8.68972"
                           zFract="0.51602971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10057"
                           xFract="0.92546572"
                           y3="2.81781"
                           yFract="0.63696619"
                           z3="10.52692"
                           zFract="0.62512987"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59512"
                           xFract="0.34991604"
                           y3="4.12669"
                           yFract="0.93283749"
                           z3="4.34773"
                           zFract="0.25818529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96046"
                           xFract="0.87023599"
                           y3="0.83979"
                           yFract="0.18983527"
                           z3="6.25183"
                           zFract="0.37125823"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34984"
                           xFract="0.86485232"
                           y3="1.84978"
                           yFract="0.41814321"
                           z3="16.78532"
                           zFract="0.99677825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05016"
                           xFract="0.54614109"
                           y3="1.28106"
                           yFract="0.28958386"
                           z3="2.04241"
                           zFract="0.12128633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67981"
                           xFract="0.2722862"
                           y3="3.58654"
                           yFract="0.81073665"
                           z3="12.49424"
                           zFract="0.74195706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51436"
                           xFract="0.04223345"
                           y3="1.26456"
                           yFract="0.28585347"
                           z3="14.73456"
                           zFract="0.87499606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.57561"
                           xFract="0.5919468"
                           y3="4.24032"
                           yFract="0.95852379"
                           z3="8.49432"
                           zFract="0.50442609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8523"
                           xFract="0.43288623"
                           y3="0.62173"
                           yFract="0.14054238"
                           z3="10.54493"
                           zFract="0.62619937"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59192"
                           xFract="0.33911977"
                           y3="1.97516"
                           yFract="0.44648473"
                           z3="4.20784"
                           zFract="0.24987807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.84928"
                           xFract="0.88858721"
                           y3="2.92677"
                           yFract="0.66159652"
                           z3="6.27724"
                           zFract="0.37276717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21427"
                           xFract="0.89720795"
                           y3="4.10291"
                           yFract="0.92746264"
                           z3="16.82255"
                           zFract="0.99898911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73227"
                           xFract="0.52787201"
                           y3="3.40207"
                           yFract="0.76903754"
                           z3="2.10432"
                           zFract="0.12496279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67916"
                           xFract="0.2995388"
                           y3="1.47386"
                           yFract="0.33316597"
                           z3="12.49043"
                           zFract="0.74173081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.77509"
                           xFract="0.02882375"
                           y3="3.32956"
                           yFract="0.75264612"
                           z3="14.71507"
                           zFract="0.87383867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83675"
                           xFract="0.59368441"
                           y3="2.07134"
                           yFract="0.46822648"
                           z3="8.50164"
                           zFract="0.50486079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64667"
                           xFract="0.44580299"
                           y3="2.82422"
                           yFract="0.63841463"
                           z3="10.42087"
                           zFract="0.6188322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s9;s3s6;s4s9;s5;s3s14;s7s10s15;s8s16;s2s4s9s10s17;s9s10s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.852">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.0046"
                           xFract="0.87580684"
                           y3="4.27672"
                           yFract="0.96675232"
                           z3="3.94869"
                           zFract="0.23448873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2922"
                           xFract="0.3358757"
                           y3="0.73354"
                           yFract="0.16581689"
                           z3="6.46902"
                           zFract="0.38415582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99096"
                           xFract="0.40041622"
                           y3="1.82633"
                           yFract="0.41284183"
                           z3="16.7212"
                           zFract="0.99297055"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63421"
                           xFract="0.01523561"
                           y3="1.23328"
                           yFract="0.27878261"
                           z3="2.06268"
                           zFract="0.12249004"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92247"
                           xFract="0.80236731"
                           y3="3.76921"
                           yFract="0.85202975"
                           z3="12.75801"
                           zFract="0.75762076"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.17199"
                           xFract="0.55090909"
                           y3="1.11223"
                           yFract="0.25141989"
                           z3="14.71578"
                           zFract="0.87388083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.02143"
                           xFract="0.07621942"
                           y3="4.17557"
                           yFract="0.94388649"
                           z3="8.51644"
                           zFract="0.50573967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43999"
                           xFract="0.91299209"
                           y3="0.38751"
                           yFract="0.08759755"
                           z3="10.57878"
                           zFract="0.62820952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25712"
                           xFract="0.86261155"
                           y3="1.99055"
                           yFract="0.44996423"
                           z3="4.14478"
                           zFract="0.24613332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19017"
                           xFract="0.38176755"
                           y3="3.04834"
                           yFract="0.68907681"
                           z3="6.54377"
                           zFract="0.38859477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3351"
                           xFract="0.38890143"
                           y3="4.02125"
                           yFract="0.90900285"
                           z3="16.78616"
                           zFract="0.99682813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.71792"
                           xFract="0.04433431"
                           y3="3.36777"
                           yFract="0.76128349"
                           z3="1.98818"
                           zFract="0.11806594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14725"
                           xFract="0.79649978"
                           y3="1.59592"
                           yFract="0.36075816"
                           z3="12.6899"
                           zFract="0.75357612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.91803"
                           xFract="0.56290245"
                           y3="3.39026"
                           yFract="0.76636794"
                           z3="14.74642"
                           zFract="0.87570036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.7651"
                           xFract="0.07395469"
                           y3="1.97951"
                           yFract="0.44746775"
                           z3="8.69055"
                           zFract="0.516079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10433"
                           xFract="0.92647645"
                           y3="2.82024"
                           yFract="0.63751549"
                           z3="10.54129"
                           zFract="0.62598322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5898"
                           xFract="0.35148307"
                           y3="4.13134"
                           yFract="0.93388862"
                           z3="4.34593"
                           zFract="0.2580784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96225"
                           xFract="0.86985853"
                           y3="0.83335"
                           yFract="0.18837951"
                           z3="6.24182"
                           zFract="0.37066379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34342"
                           xFract="0.86321575"
                           y3="1.84642"
                           yFract="0.41738369"
                           z3="16.78885"
                           zFract="0.99698787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04837"
                           xFract="0.54677625"
                           y3="1.28978"
                           yFract="0.29155502"
                           z3="2.04464"
                           zFract="0.12141876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67706"
                           xFract="0.27227639"
                           y3="3.58169"
                           yFract="0.80964031"
                           z3="12.4996"
                           zFract="0.74227536"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.51359"
                           xFract="0.04219092"
                           y3="1.26285"
                           yFract="0.28546693"
                           z3="14.73357"
                           zFract="0.87493727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.57821"
                           xFract="0.59265471"
                           y3="4.24208"
                           yFract="0.95892164"
                           z3="8.49808"
                           zFract="0.50464938"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84345"
                           xFract="0.42950693"
                           y3="0.60716"
                           yFract="0.13724883"
                           z3="10.5457"
                           zFract="0.6262451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58667"
                           xFract="0.33836891"
                           y3="1.97761"
                           yFract="0.44703856"
                           z3="4.1973"
                           zFract="0.24925216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.86141"
                           xFract="0.89127039"
                           y3="2.9295"
                           yFract="0.66221364"
                           z3="6.27899"
                           zFract="0.3728711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21318"
                           xFract="0.89674026"
                           y3="4.10066"
                           yFract="0.92695403"
                           z3="16.81863"
                           zFract="0.99875633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73988"
                           xFract="0.52924989"
                           y3="3.40108"
                           yFract="0.76881376"
                           z3="2.09001"
                           zFract="0.12411301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67861"
                           xFract="0.30114911"
                           y3="1.48906"
                           yFract="0.33660193"
                           z3="12.48743"
                           zFract="0.74155266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76722"
                           xFract="0.02943422"
                           y3="3.32133"
                           yFract="0.75078573"
                           z3="14.71571"
                           zFract="0.87387668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83787"
                           xFract="0.59211787"
                           y3="2.05554"
                           yFract="0.4646549"
                           z3="8.50918"
                           zFract="0.50530854"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64613"
                           xFract="0.44643194"
                           y3="2.83072"
                           yFract="0.63988395"
                           z3="10.41521"
                           zFract="0.61849609"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s16;s2s4s9s10s17;s9s10s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.853">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.99267"
                           xFract="0.87367368"
                           y3="4.27851"
                           yFract="0.96715695"
                           z3="3.94852"
                           zFract="0.23447863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30498"
                           xFract="0.3388342"
                           y3="0.73758"
                           yFract="0.16673013"
                           z3="6.46761"
                           zFract="0.38407209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98997"
                           xFract="0.39841741"
                           y3="1.81036"
                           yFract="0.40923181"
                           z3="16.72895"
                           zFract="0.99343078"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63458"
                           xFract="0.01493713"
                           y3="1.23128"
                           yFract="0.27833051"
                           z3="2.06587"
                           zFract="0.12267948"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92295"
                           xFract="0.80276983"
                           y3="3.77194"
                           yFract="0.85264686"
                           z3="12.76792"
                           zFract="0.75820925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.1637"
                           xFract="0.54962641"
                           y3="1.11524"
                           yFract="0.2521003"
                           z3="14.7146"
                           zFract="0.87381076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.01553"
                           xFract="0.07674827"
                           y3="4.17003"
                           yFract="0.94263417"
                           z3="8.52039"
                           zFract="0.50597423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44464"
                           xFract="0.91508916"
                           y3="0.39801"
                           yFract="0.08997108"
                           z3="10.58091"
                           zFract="0.62833601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25337"
                           xFract="0.86243917"
                           y3="1.99552"
                           yFract="0.4510877"
                           z3="4.1409"
                           zFract="0.24590291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19111"
                           xFract="0.38343332"
                           y3="3.06145"
                           yFract="0.69204033"
                           z3="6.54593"
                           zFract="0.38872304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.34108"
                           xFract="0.38827667"
                           y3="4.02608"
                           yFract="0.91009467"
                           z3="16.79056"
                           zFract="0.99708942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72118"
                           xFract="0.04368142"
                           y3="3.36764"
                           yFract="0.76125411"
                           z3="1.9797"
                           zFract="0.11756236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13963"
                           xFract="0.79561273"
                           y3="1.60127"
                           yFract="0.36196752"
                           z3="12.68653"
                           zFract="0.753376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.90733"
                           xFract="0.56006972"
                           y3="3.38373"
                           yFract="0.76489183"
                           z3="14.73913"
                           zFract="0.87526745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.76053"
                           xFract="0.07412936"
                           y3="1.97314"
                           yFract="0.44602782"
                           z3="8.68967"
                           zFract="0.51602675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1087"
                           xFract="0.92749922"
                           y3="2.82172"
                           yFract="0.63785004"
                           z3="10.55633"
                           zFract="0.62687635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58434"
                           xFract="0.35313855"
                           y3="4.13653"
                           yFract="0.93506182"
                           z3="4.34362"
                           zFract="0.25794122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96415"
                           xFract="0.86941783"
                           y3="0.82616"
                           yFract="0.18675421"
                           z3="6.2322"
                           zFract="0.37009252"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33827"
                           xFract="0.86184701"
                           y3="1.84323"
                           yFract="0.41666259"
                           z3="16.79249"
                           zFract="0.99720403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04575"
                           xFract="0.54713251"
                           y3="1.29747"
                           yFract="0.29329334"
                           z3="2.04737"
                           zFract="0.12158087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67335"
                           xFract="0.27257092"
                           y3="3.57787"
                           yFract="0.8087768"
                           z3="12.50558"
                           zFract="0.74263047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5116"
                           xFract="0.0423081"
                           y3="1.26044"
                           yFract="0.28492215"
                           z3="14.73235"
                           zFract="0.87486482"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58039"
                           xFract="0.59337534"
                           y3="4.24468"
                           yFract="0.95950937"
                           z3="8.50163"
                           zFract="0.50486019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83524"
                           xFract="0.42626423"
                           y3="0.59269"
                           yFract="0.13397789"
                           z3="10.54613"
                           zFract="0.62627063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58275"
                           xFract="0.33788182"
                           y3="1.98009"
                           yFract="0.44759916"
                           z3="4.18729"
                           zFract="0.24865773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.87197"
                           xFract="0.89372534"
                           y3="2.93293"
                           yFract="0.66298899"
                           z3="6.28114"
                           zFract="0.37299877"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.21175"
                           xFract="0.89624444"
                           y3="4.09875"
                           yFract="0.92652227"
                           z3="16.81474"
                           zFract="0.99852532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.74751"
                           xFract="0.53063055"
                           y3="3.40008"
                           yFract="0.76858771"
                           z3="2.07554"
                           zFract="0.12325372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67782"
                           xFract="0.30269323"
                           y3="1.50409"
                           yFract="0.33999946"
                           z3="12.48535"
                           zFract="0.74142914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.75881"
                           xFract="0.03025439"
                           y3="3.31402"
                           yFract="0.74913331"
                           z3="14.71657"
                           zFract="0.87392775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83892"
                           xFract="0.59049129"
                           y3="2.03933"
                           yFract="0.46099063"
                           z3="8.51559"
                           zFract="0.50568919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64456"
                           xFract="0.44678578"
                           y3="2.83657"
                           yFract="0.64120634"
                           z3="10.41122"
                           zFract="0.61825915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s16;s4s9s10s17s20;s9s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.854">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.98096"
                           xFract="0.87142988"
                           y3="4.27894"
                           yFract="0.96725414"
                           z3="3.94994"
                           zFract="0.23456296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31842"
                           xFract="0.34202588"
                           y3="0.74254"
                           yFract="0.16785134"
                           z3="6.46568"
                           zFract="0.38395748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98737"
                           xFract="0.39615879"
                           y3="1.79488"
                           yFract="0.40573256"
                           z3="16.73716"
                           zFract="0.99391832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63364"
                           xFract="0.01487476"
                           y3="1.2291"
                           yFract="0.27783772"
                           z3="2.06807"
                           zFract="0.12281012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92353"
                           xFract="0.80321793"
                           y3="3.7749"
                           yFract="0.85331597"
                           z3="12.77627"
                           zFract="0.75870511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.15409"
                           xFract="0.54800393"
                           y3="1.11753"
                           yFract="0.25261795"
                           z3="14.71359"
                           zFract="0.87375078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.00946"
                           xFract="0.07735449"
                           y3="4.16488"
                           yFract="0.94147002"
                           z3="8.52388"
                           zFract="0.50618148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44879"
                           xFract="0.917337"
                           y3="0.41071"
                           yFract="0.09284191"
                           z3="10.58351"
                           zFract="0.62849041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24884"
                           xFract="0.86208922"
                           y3="2.00027"
                           yFract="0.45216143"
                           z3="4.13665"
                           zFract="0.24565053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19244"
                           xFract="0.38506921"
                           y3="3.07362"
                           yFract="0.69479136"
                           z3="6.5471"
                           zFract="0.38879252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3473"
                           xFract="0.38758345"
                           y3="4.03072"
                           yFract="0.91114354"
                           z3="16.79493"
                           zFract="0.99734893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72473"
                           xFract="0.04309835"
                           y3="3.36863"
                           yFract="0.7614779"
                           z3="1.97191"
                           zFract="0.11709976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1326"
                           xFract="0.7947033"
                           y3="1.6054"
                           yFract="0.36290111"
                           z3="12.68216"
                           zFract="0.75311649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8954"
                           xFract="0.5569442"
                           y3="3.37674"
                           yFract="0.76331174"
                           z3="14.73269"
                           zFract="0.87488502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.75572"
                           xFract="0.0743352"
                           y3="1.96663"
                           yFract="0.44455623"
                           z3="8.6871"
                           zFract="0.51587413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11357"
                           xFract="0.92851137"
                           y3="2.82224"
                           yFract="0.63796759"
                           z3="10.57187"
                           zFract="0.62779918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5788"
                           xFract="0.35487298"
                           y3="4.14228"
                           yFract="0.93636161"
                           z3="4.34077"
                           zFract="0.25777198"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96624"
                           xFract="0.86894086"
                           y3="0.81832"
                           yFract="0.18498198"
                           z3="6.22297"
                           zFract="0.36954441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33443"
                           xFract="0.86075054"
                           y3="1.84018"
                           yFract="0.41597313"
                           z3="16.79619"
                           zFract="0.99742375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04234"
                           xFract="0.54720753"
                           y3="1.30404"
                           yFract="0.29477849"
                           z3="2.05063"
                           zFract="0.12177447"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66869"
                           xFract="0.27317914"
                           y3="3.57518"
                           yFract="0.80816872"
                           z3="12.51219"
                           zFract="0.743023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50848"
                           xFract="0.0425572"
                           y3="1.25724"
                           yFract="0.28419879"
                           z3="14.73089"
                           zFract="0.87477812"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58224"
                           xFract="0.59412066"
                           y3="4.24807"
                           yFract="0.96027568"
                           z3="8.50493"
                           zFract="0.50505616"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82772"
                           xFract="0.42317808"
                           y3="0.57841"
                           yFract="0.13074989"
                           z3="10.54629"
                           zFract="0.62628014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58012"
                           xFract="0.33764952"
                           y3="1.98259"
                           yFract="0.44816428"
                           z3="4.17782"
                           zFract="0.24809537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.8810"
                           xFract="0.89595763"
                           y3="2.93704"
                           yFract="0.66391806"
                           z3="6.2837"
                           zFract="0.37315079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20989"
                           xFract="0.89569835"
                           y3="4.09714"
                           yFract="0.92615833"
                           z3="16.81081"
                           zFract="0.99829195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7551"
                           xFract="0.53200677"
                           y3="3.39911"
                           yFract="0.76836844"
                           z3="2.06092"
                           zFract="0.12238553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6768"
                           xFract="0.30416632"
                           y3="1.51889"
                           yFract="0.34334499"
                           z3="12.48418"
                           zFract="0.74135966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74995"
                           xFract="0.03126776"
                           y3="3.30764"
                           yFract="0.74769111"
                           z3="14.71769"
                           zFract="0.87399426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.83995"
                           xFract="0.58882575"
                           y3="2.02281"
                           yFract="0.45725629"
                           z3="8.52089"
                           zFract="0.50600393"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6421"
                           xFract="0.44689193"
                           y3="2.84177"
                           yFract="0.6423818"
                           z3="10.40892"
                           zFract="0.61812256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s16;s4s9s10s17s20;s9s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.855">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96949"
                           xFract="0.86907821"
                           y3="4.2780"
                           yFract="0.96704165"
                           z3="3.95291"
                           zFract="0.23473933"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33246"
                           xFract="0.3454424"
                           y3="0.74845"
                           yFract="0.1691873"
                           z3="6.46325"
                           zFract="0.38381318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98311"
                           xFract="0.39364302"
                           y3="1.7800"
                           yFract="0.40236893"
                           z3="16.74579"
                           zFract="0.9944308"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.63142"
                           xFract="0.01504713"
                           y3="1.22678"
                           yFract="0.27731328"
                           z3="2.06924"
                           zFract="0.1228796"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9243"
                           xFract="0.80374165"
                           y3="3.7782"
                           yFract="0.85406193"
                           z3="12.78303"
                           zFract="0.75910654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.14325"
                           xFract="0.54606042"
                           y3="1.11911"
                           yFract="0.25297511"
                           z3="14.71274"
                           zFract="0.87370031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-2.00326"
                           xFract="0.07802119"
                           y3="4.16004"
                           yFract="0.94037594"
                           z3="8.5269"
                           zFract="0.50636082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4524"
                           xFract="0.91970857"
                           y3="0.42544"
                           yFract="0.09617163"
                           z3="10.5866"
                           zFract="0.6286739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24353"
                           xFract="0.86156737"
                           y3="2.00485"
                           yFract="0.45319674"
                           z3="4.13206"
                           zFract="0.24537796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19421"
                           xFract="0.38667594"
                           y3="3.08477"
                           yFract="0.69731181"
                           z3="6.54726"
                           zFract="0.38880202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.35373"
                           xFract="0.3868186"
                           y3="4.03509"
                           yFract="0.91213138"
                           z3="16.79922"
                           zFract="0.99760369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.72852"
                           xFract="0.04259602"
                           y3="3.37075"
                           yFract="0.76195712"
                           z3="1.96488"
                           zFract="0.11668229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12618"
                           xFract="0.79377087"
                           y3="1.60827"
                           yFract="0.36354987"
                           z3="12.67688"
                           zFract="0.75280294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.88229"
                           xFract="0.55353794"
                           y3="3.36931"
                           yFract="0.76163218"
                           z3="14.72723"
                           zFract="0.87456078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.75068"
                           xFract="0.07457589"
                           y3="1.96003"
                           yFract="0.4430643"
                           z3="8.68287"
                           zFract="0.51562293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11885"
                           xFract="0.92949414"
                           y3="2.82179"
                           yFract="0.63786587"
                           z3="10.58776"
                           zFract="0.62874279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57326"
                           xFract="0.35666844"
                           y3="4.14857"
                           yFract="0.93778346"
                           z3="4.33735"
                           zFract="0.25756888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.96857"
                           xFract="0.86844645"
                           y3="0.80991"
                           yFract="0.1830809"
                           z3="6.21415"
                           zFract="0.36902064"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33189"
                           xFract="0.8599244"
                           y3="1.83727"
                           yFract="0.41531533"
                           z3="16.79991"
                           zFract="0.99764466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03818"
                           xFract="0.54700348"
                           y3="1.30944"
                           yFract="0.29599915"
                           z3="2.05444"
                           zFract="0.12200072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66312"
                           xFract="0.27410228"
                           y3="3.5737"
                           yFract="0.80783417"
                           z3="12.51943"
                           zFract="0.74345294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.5043"
                           xFract="0.04291888"
                           y3="1.2532"
                           yFract="0.28328555"
                           z3="14.72922"
                           zFract="0.87467895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58382"
                           xFract="0.5948945"
                           y3="4.25218"
                           yFract="0.96120474"
                           z3="8.5080"
                           zFract="0.50523847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82093"
                           xFract="0.42026875"
                           y3="0.56443"
                           yFract="0.12758971"
                           z3="10.54626"
                           zFract="0.62627835"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57874"
                           xFract="0.33766532"
                           y3="1.98512"
                           yFract="0.44873619"
                           z3="4.16891"
                           zFract="0.24756625"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.88852"
                           xFract="0.89796326"
                           y3="2.94176"
                           yFract="0.66498502"
                           z3="6.28667"
                           zFract="0.37332716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20755"
                           xFract="0.89508428"
                           y3="4.09576"
                           yFract="0.92584638"
                           z3="16.80677"
                           zFract="0.99805203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.76257"
                           xFract="0.53336402"
                           y3="3.39818"
                           yFract="0.76815822"
                           z3="2.04617"
                           zFract="0.12150961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67556"
                           xFract="0.3055613"
                           y3="1.53338"
                           yFract="0.34662045"
                           z3="12.4839"
                           zFract="0.74134303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74077"
                           xFract="0.03244777"
                           y3="3.30218"
                           yFract="0.74645688"
                           z3="14.7191"
                           zFract="0.87407799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84098"
                           xFract="0.58713761"
                           y3="2.00609"
                           yFract="0.45347673"
                           z3="8.52517"
                           zFract="0.50625809"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63884"
                           xFract="0.44677026"
                           y3="2.84634"
                           yFract="0.64341485"
                           z3="10.40827"
                           zFract="0.61808397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5;s3s6s14;s7s10s15;s8s16;s4s9s10s17s20;s9s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.856">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95831"
                           xFract="0.8666296"
                           y3="4.2757"
                           yFract="0.96652174"
                           z3="3.95736"
                           zFract="0.23500358"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34702"
                           xFract="0.34906922"
                           y3="0.75532"
                           yFract="0.17074026"
                           z3="6.46034"
                           zFract="0.38364037"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97717"
                           xFract="0.39087635"
                           y3="1.76581"
                           yFract="0.39916129"
                           z3="16.75478"
                           zFract="0.99496466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.62797"
                           xFract="0.015449"
                           y3="1.22436"
                           yFract="0.27676624"
                           z3="2.0694"
                           zFract="0.1228891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92531"
                           xFract="0.80436096"
                           y3="3.78193"
                           yFract="0.8549051"
                           z3="12.78815"
                           zFract="0.75941059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.13127"
                           xFract="0.54381801"
                           y3="1.12002"
                           yFract="0.25318081"
                           z3="14.71203"
                           zFract="0.87365814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.99699"
                           xFract="0.07872985"
                           y3="4.15545"
                           yFract="0.93933837"
                           z3="8.52943"
                           zFract="0.50651106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45543"
                           xFract="0.92217908"
                           y3="0.44205"
                           yFract="0.09992632"
                           z3="10.5902"
                           zFract="0.62888768"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2375"
                           xFract="0.86089326"
                           y3="2.00933"
                           yFract="0.45420944"
                           z3="4.12718"
                           zFract="0.24508816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19643"
                           xFract="0.38824644"
                           y3="3.09482"
                           yFract="0.69958361"
                           z3="6.5464"
                           zFract="0.38875095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.36031"
                           xFract="0.38598822"
                           y3="4.03914"
                           yFract="0.91304688"
                           z3="16.80336"
                           zFract="0.99784954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73249"
                           xFract="0.04218503"
                           y3="3.37399"
                           yFract="0.76268952"
                           z3="1.95865"
                           zFract="0.11631233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12036"
                           xFract="0.79280784"
                           y3="1.60983"
                           yFract="0.3639025"
                           z3="12.67083"
                           zFract="0.75244367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.86809"
                           xFract="0.54987197"
                           y3="3.36147"
                           yFract="0.75985995"
                           z3="14.72281"
                           zFract="0.8742983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.74545"
                           xFract="0.07485377"
                           y3="1.95343"
                           yFract="0.44157238"
                           z3="8.67699"
                           zFract="0.51527376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1244"
                           xFract="0.93042353"
                           y3="2.8204"
                           yFract="0.63755166"
                           z3="10.60381"
                           zFract="0.6296959"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56777"
                           xFract="0.35851063"
                           y3="4.15536"
                           yFract="0.93931834"
                           z3="4.33335"
                           zFract="0.25733135"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9712"
                           xFract="0.86795991"
                           y3="0.80105"
                           yFract="0.1810781"
                           z3="6.20572"
                           zFract="0.36852004"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33066"
                           xFract="0.85937166"
                           y3="1.83451"
                           yFract="0.41469143"
                           z3="16.8036"
                           zFract="0.99786379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03335"
                           xFract="0.54652925"
                           y3="1.31361"
                           yFract="0.29694178"
                           z3="2.05883"
                           zFract="0.12226141"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65667"
                           xFract="0.27534235"
                           y3="3.5735"
                           yFract="0.80778896"
                           z3="12.52734"
                           zFract="0.74392267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4992"
                           xFract="0.04335667"
                           y3="1.24824"
                           yFract="0.28216434"
                           z3="14.72732"
                           zFract="0.87456612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5852"
                           xFract="0.59570266"
                           y3="4.25694"
                           yFract="0.96228074"
                           z3="8.51081"
                           zFract="0.50540534"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81488"
                           xFract="0.41754949"
                           y3="0.55085"
                           yFract="0.12451996"
                           z3="10.54611"
                           zFract="0.62626945"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57858"
                           xFract="0.33792108"
                           y3="1.98766"
                           yFract="0.44931035"
                           z3="4.16058"
                           zFract="0.24707159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.89456"
                           xFract="0.89974584"
                           y3="2.94707"
                           yFract="0.66618534"
                           z3="6.29004"
                           zFract="0.37352729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20466"
                           xFract="0.89438289"
                           y3="4.09456"
                           yFract="0.92557512"
                           z3="16.80256"
                           zFract="0.99780203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.76989"
                           xFract="0.53469981"
                           y3="3.39732"
                           yFract="0.76796382"
                           z3="2.0313"
                           zFract="0.12062657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67413"
                           xFract="0.30687501"
                           y3="1.54748"
                           yFract="0.34980776"
                           z3="12.48449"
                           zFract="0.74137807"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73139"
                           xFract="0.03376865"
                           y3="3.29762"
                           yFract="0.7454261"
                           z3="14.72081"
                           zFract="0.87417953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84204"
                           xFract="0.58544969"
                           y3="1.98932"
                           yFract="0.44968588"
                           z3="8.52849"
                           zFract="0.50645524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63494"
                           xFract="0.44645549"
                           y3="2.85031"
                           yFract="0.64431226"
                           z3="10.40923"
                           zFract="0.61814097"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s16;s1s4s9s10s17s20;s2s9s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.857">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94747"
                           xFract="0.86409497"
                           y3="4.27205"
                           yFract="0.96569665"
                           z3="3.96324"
                           zFract="0.23535276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36203"
                           xFract="0.35289263"
                           y3="0.76315"
                           yFract="0.17251024"
                           z3="6.45694"
                           zFract="0.38343847"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96955"
                           xFract="0.38787008"
                           y3="1.75241"
                           yFract="0.39613222"
                           z3="16.76409"
                           zFract="0.99551753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.62334"
                           xFract="0.01607283"
                           y3="1.22186"
                           yFract="0.27620112"
                           z3="2.06854"
                           zFract="0.12283803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9266"
                           xFract="0.8050882"
                           y3="3.78613"
                           yFract="0.85585451"
                           z3="12.79166"
                           zFract="0.75961903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.11827"
                           xFract="0.5413002"
                           y3="1.12026"
                           yFract="0.25323506"
                           z3="14.71143"
                           zFract="0.87362251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.9907"
                           xFract="0.07946051"
                           y3="4.15102"
                           yFract="0.93833697"
                           z3="8.53149"
                           zFract="0.5066334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45787"
                           xFract="0.92472624"
                           y3="0.46036"
                           yFract="0.10406529"
                           z3="10.59432"
                           zFract="0.62913235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23077"
                           xFract="0.86007533"
                           y3="2.01375"
                           yFract="0.45520858"
                           z3="4.12206"
                           zFract="0.24478412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.19914"
                           xFract="0.38977837"
                           y3="3.10368"
                           yFract="0.70158641"
                           z3="6.54454"
                           zFract="0.3886405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.3670"
                           xFract="0.38509448"
                           y3="4.04282"
                           yFract="0.91387874"
                           z3="16.8073"
                           zFract="0.99808351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.73657"
                           xFract="0.04187571"
                           y3="3.37832"
                           yFract="0.76366832"
                           z3="1.95327"
                           zFract="0.11599285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11517"
                           xFract="0.7918133"
                           y3="1.61002"
                           yFract="0.36394545"
                           z3="12.66415"
                           zFract="0.75204698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.85288"
                           xFract="0.54596645"
                           y3="3.35326"
                           yFract="0.75800408"
                           z3="14.71951"
                           zFract="0.87410233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.74002"
                           xFract="0.07517646"
                           y3="1.94688"
                           yFract="0.44009175"
                           z3="8.66949"
                           zFract="0.51482838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13011"
                           xFract="0.93128252"
                           y3="2.81811"
                           yFract="0.63703401"
                           z3="10.61983"
                           zFract="0.63064723"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5624"
                           xFract="0.36038358"
                           y3="4.16263"
                           yFract="0.94096173"
                           z3="4.32874"
                           zFract="0.25705759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9742"
                           xFract="0.86750964"
                           y3="0.79187"
                           yFract="0.17900296"
                           z3="6.19771"
                           zFract="0.36804437"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3307"
                           xFract="0.8590811"
                           y3="1.83187"
                           yFract="0.41409466"
                           z3="16.80721"
                           zFract="0.99807816"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02792"
                           xFract="0.54579176"
                           y3="1.31649"
                           yFract="0.2975928"
                           z3="2.06379"
                           zFract="0.12255596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6494"
                           xFract="0.27689554"
                           y3="3.57465"
                           yFract="0.80804892"
                           z3="12.53594"
                           zFract="0.74443337"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.49328"
                           xFract="0.04384197"
                           y3="1.24228"
                           yFract="0.28081709"
                           z3="14.72521"
                           zFract="0.87444082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58645"
                           xFract="0.5965464"
                           y3="4.26224"
                           yFract="0.9634788"
                           z3="8.51338"
                           zFract="0.50555795"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80961"
                           xFract="0.41503944"
                           y3="0.53777"
                           yFract="0.12156322"
                           z3="10.54591"
                           zFract="0.62625757"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57957"
                           xFract="0.33840197"
                           y3="1.9902"
                           yFract="0.44988452"
                           z3="4.15283"
                           zFract="0.24661136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.89918"
                           xFract="0.90130921"
                           y3="2.9529"
                           yFract="0.66750322"
                           z3="6.29379"
                           zFract="0.37374998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.20114"
                           xFract="0.8935706"
                           y3="4.09347"
                           yFract="0.92532873"
                           z3="16.79812"
                           zFract="0.99753836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7770"
                           xFract="0.53600693"
                           y3="3.39657"
                           yFract="0.76779428"
                           z3="2.01635"
                           zFract="0.11973878"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67254"
                           xFract="0.30810541"
                           y3="1.56112"
                           yFract="0.35289108"
                           z3="12.48594"
                           zFract="0.74146417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.72194"
                           xFract="0.03520043"
                           y3="3.29392"
                           yFract="0.74458971"
                           z3="14.72285"
                           zFract="0.87430068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84315"
                           xFract="0.5837806"
                           y3="1.97263"
                           yFract="0.4459131"
                           z3="8.53096"
                           zFract="0.50660192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63052"
                           xFract="0.4459745"
                           y3="2.85371"
                           yFract="0.64508083"
                           z3="10.41173"
                           zFract="0.61828943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s16;s1s4s9s10s17s20;s2s9s18;s3s11s14s19;s1s4s12s20s25;s5s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.858">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93701"
                           xFract="0.8614878"
                           y3="4.2671"
                           yFract="0.9645777"
                           z3="3.97044"
                           zFract="0.23578033"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37741"
                           xFract="0.35689812"
                           y3="0.77195"
                           yFract="0.17449948"
                           z3="6.45306"
                           zFract="0.38320806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96026"
                           xFract="0.38463635"
                           y3="1.73989"
                           yFract="0.39330207"
                           z3="16.77367"
                           zFract="0.99608643"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.6176"
                           xFract="0.01690944"
                           y3="1.21932"
                           yFract="0.27562696"
                           z3="2.06672"
                           zFract="0.12272995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92822"
                           xFract="0.80593995"
                           y3="3.79086"
                           yFract="0.85692373"
                           z3="12.79359"
                           zFract="0.75973364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.10438"
                           xFract="0.53853807"
                           y3="1.11988"
                           yFract="0.25314916"
                           z3="14.71093"
                           zFract="0.87359282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.98444"
                           xFract="0.08019546"
                           y3="4.14668"
                           yFract="0.93735592"
                           z3="8.53307"
                           zFract="0.50672722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45968"
                           xFract="0.92732299"
                           y3="0.4802"
                           yFract="0.10855012"
                           z3="10.59894"
                           zFract="0.6294067"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22341"
                           xFract="0.85913294"
                           y3="2.01816"
                           yFract="0.45620546"
                           z3="4.11675"
                           zFract="0.24446879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.20232"
                           xFract="0.39126102"
                           y3="3.11129"
                           yFract="0.70330665"
                           z3="6.54166"
                           zFract="0.38846947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.37375"
                           xFract="0.38414153"
                           y3="4.04608"
                           yFract="0.91461566"
                           z3="16.81098"
                           zFract="0.99830204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74073"
                           xFract="0.04166828"
                           y3="3.38369"
                           yFract="0.7648822"
                           z3="1.94879"
                           zFract="0.11572681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11062"
                           xFract="0.79078581"
                           y3="1.60881"
                           yFract="0.36367193"
                           z3="12.65703"
                           zFract="0.75162417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.83679"
                           xFract="0.54185136"
                           y3="3.34472"
                           yFract="0.75607361"
                           z3="14.71733"
                           zFract="0.87397288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.73442"
                           xFract="0.07554825"
                           y3="1.94047"
                           yFract="0.43864277"
                           z3="8.66038"
                           zFract="0.51428739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13584"
                           xFract="0.93205275"
                           y3="2.8150"
                           yFract="0.63633099"
                           z3="10.63561"
                           zFract="0.63158431"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55723"
                           xFract="0.36226711"
                           y3="4.17034"
                           yFract="0.94270457"
                           z3="4.3235"
                           zFract="0.25674642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9776"
                           xFract="0.86711393"
                           y3="0.78248"
                           yFract="0.17688036"
                           z3="6.19013"
                           zFract="0.36759424"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33195"
                           xFract="0.85904325"
                           y3="1.82937"
                           yFract="0.41352953"
                           z3="16.81068"
                           zFract="0.99828423"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02197"
                           xFract="0.54480328"
                           y3="1.31805"
                           yFract="0.29794544"
                           z3="2.06933"
                           zFract="0.12288495"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64138"
                           xFract="0.27875605"
                           y3="3.57722"
                           yFract="0.80862987"
                           z3="12.54522"
                           zFract="0.74498445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4867"
                           xFract="0.0443378"
                           y3="1.23527"
                           yFract="0.27923248"
                           z3="14.72289"
                           zFract="0.87430305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58765"
                           xFract="0.59742895"
                           y3="4.26797"
                           yFract="0.96477407"
                           z3="8.5157"
                           zFract="0.50569572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80513"
                           xFract="0.41275186"
                           y3="0.52529"
                           yFract="0.11874212"
                           z3="10.54574"
                           zFract="0.62624747"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58163"
                           xFract="0.3390912"
                           y3="1.99273"
                           yFract="0.45045643"
                           z3="4.14569"
                           zFract="0.24618736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90241"
                           xFract="0.90265472"
                           y3="2.95921"
                           yFract="0.66892959"
                           z3="6.2979"
                           zFract="0.37399405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19695"
                           xFract="0.89263167"
                           y3="4.09242"
                           yFract="0.92509138"
                           z3="16.79339"
                           zFract="0.99725748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78385"
                           xFract="0.53727785"
                           y3="3.39595"
                           yFract="0.76765413"
                           z3="2.00138"
                           zFract="0.11884981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67082"
                           xFract="0.30924819"
                           y3="1.57421"
                           yFract="0.35585007"
                           z3="12.48825"
                           zFract="0.74160135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71257"
                           xFract="0.03670924"
                           y3="3.29104"
                           yFract="0.74393869"
                           z3="14.72523"
                           zFract="0.87444201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84432"
                           xFract="0.58215151"
                           y3="1.95619"
                           yFract="0.44219685"
                           z3="8.53266"
                           zFract="0.50670287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62573"
                           xFract="0.4453623"
                           y3="2.85659"
                           yFract="0.64573185"
                           z3="10.41568"
                           zFract="0.618524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s16;s1s4s9s10s17s20;s2s9s18;s3s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.859">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92699"
                           xFract="0.85882548"
                           y3="4.2609"
                           yFract="0.96317619"
                           z3="3.97885"
                           zFract="0.23627975"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3931"
                           xFract="0.3610694"
                           y3="0.78168"
                           yFract="0.17669895"
                           z3="6.44868"
                           zFract="0.38294795"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94935"
                           xFract="0.38119625"
                           y3="1.72835"
                           yFract="0.39069345"
                           z3="16.78346"
                           zFract="0.9966678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.61083"
                           xFract="0.01794429"
                           y3="1.21675"
                           yFract="0.27504601"
                           z3="2.06399"
                           zFract="0.12256784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9302"
                           xFract="0.80692321"
                           y3="3.79613"
                           yFract="0.85811501"
                           z3="12.79401"
                           zFract="0.75975858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.08973"
                           xFract="0.53556275"
                           y3="1.11893"
                           yFract="0.25293441"
                           z3="14.7105"
                           zFract="0.87356729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.97827"
                           xFract="0.08091393"
                           y3="4.14235"
                           yFract="0.93637712"
                           z3="8.53419"
                           zFract="0.50679373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46085"
                           xFract="0.92994591"
                           y3="0.50138"
                           yFract="0.11333785"
                           z3="10.60405"
                           zFract="0.62971015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21552"
                           xFract="0.8580868"
                           y3="2.02257"
                           yFract="0.45720234"
                           z3="4.1113"
                           zFract="0.24414515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.20598"
                           xFract="0.39268958"
                           y3="3.11759"
                           yFract="0.70473077"
                           z3="6.53778"
                           zFract="0.38823906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38052"
                           xFract="0.38313381"
                           y3="4.04889"
                           yFract="0.91525086"
                           z3="16.81436"
                           zFract="0.99850276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7449"
                           xFract="0.04156852"
                           y3="3.39003"
                           yFract="0.76631536"
                           z3="1.94528"
                           zFract="0.11551837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10671"
                           xFract="0.78972198"
                           y3="1.60617"
                           yFract="0.36307516"
                           z3="12.64964"
                           zFract="0.75118532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.81997"
                           xFract="0.53756284"
                           y3="3.33591"
                           yFract="0.75408211"
                           z3="14.71627"
                           zFract="0.87390993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.72863"
                           xFract="0.07598436"
                           y3="1.9343"
                           yFract="0.43724805"
                           z3="8.6497"
                           zFract="0.51365317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14148"
                           xFract="0.93272398"
                           y3="2.81117"
                           yFract="0.63546523"
                           z3="10.65094"
                           zFract="0.63249466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55233"
                           xFract="0.36414186"
                           y3="4.17844"
                           yFract="0.94453558"
                           z3="4.31764"
                           zFract="0.25639843"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.98146"
                           xFract="0.86680489"
                           y3="0.77306"
                           yFract="0.17475097"
                           z3="6.18302"
                           zFract="0.36717202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33434"
                           xFract="0.85924325"
                           y3="1.8270"
                           yFract="0.4129938"
                           z3="16.81396"
                           zFract="0.998479"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01562"
                           xFract="0.54358165"
                           y3="1.31824"
                           yFract="0.29798839"
                           z3="2.07542"
                           zFract="0.12324659"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6327"
                           xFract="0.28090965"
                           y3="3.58124"
                           yFract="0.80953859"
                           z3="12.55518"
                           zFract="0.74557592"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47962"
                           xFract="0.04480605"
                           y3="1.22715"
                           yFract="0.27739696"
                           z3="14.72036"
                           zFract="0.87415281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58888"
                           xFract="0.59835241"
                           y3="4.27401"
                           yFract="0.96613941"
                           z3="8.51777"
                           zFract="0.50581865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80146"
                           xFract="0.4107031"
                           y3="0.51352"
                           yFract="0.11608151"
                           z3="10.54565"
                           zFract="0.62624213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58468"
                           xFract="0.33997084"
                           y3="1.99523"
                           yFract="0.45102155"
                           z3="4.13917"
                           zFract="0.24580018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90431"
                           xFract="0.90378734"
                           y3="2.96594"
                           yFract="0.67045091"
                           z3="6.30233"
                           zFract="0.37425712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19204"
                           xFract="0.89154501"
                           y3="4.09131"
                           yFract="0.92484046"
                           z3="16.78833"
                           zFract="0.99695699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7904"
                           xFract="0.53851038"
                           y3="3.39551"
                           yFract="0.76755467"
                           z3="1.98646"
                           zFract="0.1179638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66903"
                           xFract="0.31030494"
                           y3="1.58666"
                           yFract="0.35866439"
                           z3="12.4914"
                           zFract="0.74178841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.70343"
                           xFract="0.03825552"
                           y3="3.28889"
                           yFract="0.74345269"
                           z3="14.72796"
                           zFract="0.87460413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84555"
                           xFract="0.58058164"
                           y3="1.94017"
                           yFract="0.43857553"
                           z3="8.53369"
                           zFract="0.50676404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6207"
                           xFract="0.44464547"
                           y3="2.85896"
                           yFract="0.64626759"
                           z3="10.42098"
                           zFract="0.61883874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10s15;s8s16;s1s4s9s10s17s20;s2s9s18;s3s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.860">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91748"
                           xFract="0.85612963"
                           y3="4.25352"
                           yFract="0.96150794"
                           z3="3.98832"
                           zFract="0.23684211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40902"
                           xFract="0.36538856"
                           y3="0.79232"
                           yFract="0.17910412"
                           z3="6.44379"
                           zFract="0.38265757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93692"
                           xFract="0.37758178"
                           y3="1.7179"
                           yFract="0.38833123"
                           z3="16.79342"
                           zFract="0.99725926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60312"
                           xFract="0.01916429"
                           y3="1.21419"
                           yFract="0.27446732"
                           z3="2.06046"
                           zFract="0.12235821"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93256"
                           xFract="0.80804076"
                           y3="3.80193"
                           yFract="0.8594261"
                           z3="12.79301"
                           zFract="0.7596992"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.07449"
                           xFract="0.53241314"
                           y3="1.11746"
                           yFract="0.25260211"
                           z3="14.71014"
                           zFract="0.87354591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.97225"
                           xFract="0.08159965"
                           y3="4.13799"
                           yFract="0.93539155"
                           z3="8.53488"
                           zFract="0.50683471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46138"
                           xFract="0.93257012"
                           y3="0.52368"
                           yFract="0.11837877"
                           z3="10.60959"
                           zFract="0.63003914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2072"
                           xFract="0.85695987"
                           y3="2.02701"
                           yFract="0.458206"
                           z3="4.10579"
                           zFract="0.24381794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.2101"
                           xFract="0.39405221"
                           y3="3.12251"
                           yFract="0.70584294"
                           z3="6.5329"
                           zFract="0.38794927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.38729"
                           xFract="0.38207183"
                           y3="4.05122"
                           yFract="0.91577755"
                           z3="16.81738"
                           zFract="0.9986821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.74904"
                           xFract="0.04157861"
                           y3="3.39729"
                           yFract="0.76795648"
                           z3="1.94278"
                           zFract="0.11536991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10346"
                           xFract="0.78862347"
                           y3="1.60208"
                           yFract="0.36215061"
                           z3="12.64219"
                           zFract="0.75074291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.8026"
                           xFract="0.53314518"
                           y3="3.32691"
                           yFract="0.75204765"
                           z3="14.71631"
                           zFract="0.87391231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.72265"
                           xFract="0.07649271"
                           y3="1.92844"
                           yFract="0.4359234"
                           z3="8.63749"
                           zFract="0.51292809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1469"
                           xFract="0.93328206"
                           y3="2.80672"
                           yFract="0.6344593"
                           z3="10.66559"
                           zFract="0.63336464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54777"
                           xFract="0.36598622"
                           y3="4.18686"
                           yFract="0.94643892"
                           z3="4.31112"
                           zFract="0.25601124"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9858"
                           xFract="0.86660111"
                           y3="0.76374"
                           yFract="0.17264419"
                           z3="6.17641"
                           zFract="0.36677949"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33775"
                           xFract="0.85965764"
                           y3="1.82476"
                           yFract="0.41248744"
                           z3="16.81703"
                           zFract="0.99866131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00897"
                           xFract="0.54214419"
                           y3="1.31704"
                           yFract="0.29771713"
                           z3="2.08203"
                           zFract="0.12363912"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62345"
                           xFract="0.2833455"
                           y3="3.58677"
                           yFract="0.81078865"
                           z3="12.56582"
                           zFract="0.74620776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4722"
                           xFract="0.04520975"
                           y3="1.21787"
                           yFract="0.27529922"
                           z3="14.71763"
                           zFract="0.87399069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.59018"
                           xFract="0.59930653"
                           y3="4.2802"
                           yFract="0.96753866"
                           z3="8.5196"
                           zFract="0.50592732"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.7986"
                           xFract="0.40890559"
                           y3="0.50257"
                           yFract="0.11360627"
                           z3="10.54573"
                           zFract="0.62624688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58861"
                           xFract="0.34101824"
                           y3="1.99769"
                           yFract="0.45157764"
                           z3="4.13328"
                           zFract="0.24545041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90495"
                           xFract="0.9047151"
                           y3="2.97304"
                           yFract="0.67205586"
                           z3="6.30705"
                           zFract="0.37453741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18636"
                           xFract="0.89029292"
                           y3="4.09007"
                           yFract="0.92456016"
                           z3="16.78288"
                           zFract="0.99663335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.79661"
                           xFract="0.53969782"
                           y3="3.39526"
                           yFract="0.76749816"
                           z3="1.97167"
                           zFract="0.11708551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66722"
                           xFract="0.31127526"
                           y3="1.59838"
                           yFract="0.36131369"
                           z3="12.49538"
                           zFract="0.74202476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.69469"
                           xFract="0.0397981"
                           y3="3.2874"
                           yFract="0.74311587"
                           z3="14.73102"
                           zFract="0.87478584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84683"
                           xFract="0.5790905"
                           y3="1.92476"
                           yFract="0.4350921"
                           z3="8.53416"
                           zFract="0.50679195"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61558"
                           xFract="0.44386016"
                           y3="2.86088"
                           yFract="0.64670161"
                           z3="10.42749"
                           zFract="0.61922532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s16;s1s4s9s10s17s20;s2s9s18;s3s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.861">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90854"
                           xFract="0.85342104"
                           y3="4.24504"
                           yFract="0.95959104"
                           z3="3.9987"
                           zFract="0.23745852"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42509"
                           xFract="0.36983203"
                           y3="0.8038"
                           yFract="0.18169918"
                           z3="6.43839"
                           zFract="0.38233689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92306"
                           xFract="0.37382074"
                           y3="1.70863"
                           yFract="0.38623574"
                           z3="16.80346"
                           zFract="0.99785547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59458"
                           xFract="0.02054904"
                           y3="1.21165"
                           yFract="0.27389316"
                           z3="2.05621"
                           zFract="0.12210583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93532"
                           xFract="0.80929539"
                           y3="3.80825"
                           yFract="0.86085473"
                           z3="12.7907"
                           zFract="0.75956202"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.05882"
                           xFract="0.52912737"
                           y3="1.11553"
                           yFract="0.25216583"
                           z3="14.70983"
                           zFract="0.8735275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.96644"
                           xFract="0.08223408"
                           y3="4.13354"
                           yFract="0.93438563"
                           z3="8.53514"
                           zFract="0.50685015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46126"
                           xFract="0.93516995"
                           y3="0.54689"
                           yFract="0.12362538"
                           z3="10.61551"
                           zFract="0.63039069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19856"
                           xFract="0.85577481"
                           y3="2.03149"
                           yFract="0.4592187"
                           z3="4.10028"
                           zFract="0.24349074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.21466"
                           xFract="0.39533936"
                           y3="3.1260"
                           yFract="0.70663185"
                           z3="6.52706"
                           zFract="0.38760247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.39402"
                           xFract="0.38096343"
                           y3="4.05307"
                           yFract="0.91619574"
                           z3="16.8200"
                           zFract="0.99883768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75313"
                           xFract="0.04169005"
                           y3="3.40536"
                           yFract="0.7697807"
                           z3="1.94131"
                           zFract="0.11528261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10087"
                           xFract="0.78748915"
                           y3="1.59653"
                           yFract="0.36089604"
                           z3="12.63489"
                           zFract="0.75030941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7849"
                           xFract="0.52864936"
                           y3="3.31779"
                           yFract="0.74998608"
                           z3="14.71739"
                           zFract="0.87397644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.71647"
                           xFract="0.07708655"
                           y3="1.92299"
                           yFract="0.43469143"
                           z3="8.6238"
                           zFract="0.51211513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15199"
                           xFract="0.93372242"
                           y3="2.8018"
                           yFract="0.63334714"
                           z3="10.67933"
                           zFract="0.63418057"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54365"
                           xFract="0.36777383"
                           y3="4.19554"
                           yFract="0.94840103"
                           z3="4.30398"
                           zFract="0.25558724"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.99067"
                           xFract="0.86653274"
                           y3="0.7547"
                           yFract="0.1706007"
                           z3="6.17035"
                           zFract="0.36641963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34208"
                           xFract="0.86026794"
                           y3="1.82266"
                           yFract="0.41201274"
                           z3="16.81983"
                           zFract="0.99882759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00216"
                           xFract="0.54051716"
                           y3="1.31444"
                           yFract="0.29712939"
                           z3="2.08911"
                           zFract="0.12405956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61377"
                           xFract="0.28603733"
                           y3="3.59382"
                           yFract="0.8123823"
                           z3="12.57709"
                           zFract="0.74687702"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.46463"
                           xFract="0.04550832"
                           y3="1.2074"
                           yFract="0.27293248"
                           z3="14.71472"
                           zFract="0.87381789"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.59164"
                           xFract="0.60028971"
                           y3="4.28637"
                           yFract="0.96893339"
                           z3="8.52118"
                           zFract="0.50602115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79655"
                           xFract="0.40737063"
                           y3="0.49254"
                           yFract="0.11133899"
                           z3="10.54602"
                           zFract="0.6262641"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59331"
                           xFract="0.34220734"
                           y3="2.00007"
                           yFract="0.45211564"
                           z3="4.12804"
                           zFract="0.24513923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.9044"
                           xFract="0.90544495"
                           y3="2.98045"
                           yFract="0.67373089"
                           z3="6.31202"
                           zFract="0.37483255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17989"
                           xFract="0.88886017"
                           y3="4.0886"
                           yFract="0.92422786"
                           z3="16.77702"
                           zFract="0.99628536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.80244"
                           xFract="0.540838"
                           y3="3.39525"
                           yFract="0.7674959"
                           z3="1.95711"
                           zFract="0.11622088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66544"
                           xFract="0.31215877"
                           y3="1.60928"
                           yFract="0.36377764"
                           z3="12.50019"
                           zFract="0.74231039"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68651"
                           xFract="0.04129434"
                           y3="3.28647"
                           yFract="0.74290565"
                           z3="14.73441"
                           zFract="0.87498716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84816"
                           xFract="0.57769844"
                           y3="1.91014"
                           yFract="0.43178725"
                           z3="8.53418"
                           zFract="0.50679314"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6105"
                           xFract="0.44303408"
                           y3="2.86237"
                           yFract="0.64703842"
                           z3="10.43507"
                           zFract="0.61967545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s16;s1s4s9s10s17s20;s2s9s18;s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.862">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90024"
                           xFract="0.85072585"
                           y3="4.23557"
                           yFract="0.95745034"
                           z3="4.0098"
                           zFract="0.23811768"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44121"
                           xFract="0.37437232"
                           y3="0.81605"
                           yFract="0.18446829"
                           z3="6.43247"
                           zFract="0.38198534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90792"
                           xFract="0.3699504"
                           y3="1.70061"
                           yFract="0.38442282"
                           z3="16.81353"
                           zFract="0.99845347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58534"
                           xFract="0.02207421"
                           y3="1.20914"
                           yFract="0.27332578"
                           z3="2.0514"
                           zFract="0.12182019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93849"
                           xFract="0.81068114"
                           y3="3.81502"
                           yFract="0.86238509"
                           z3="12.78723"
                           zFract="0.75935596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.04291"
                           xFract="0.5257494"
                           y3="1.1132"
                           yFract="0.25163913"
                           z3="14.70956"
                           zFract="0.87351146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.9609"
                           xFract="0.08280096"
                           y3="4.12896"
                           yFract="0.93335032"
                           z3="8.53501"
                           zFract="0.50684243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46052"
                           xFract="0.93772525"
                           y3="0.57078"
                           yFract="0.12902571"
                           z3="10.62173"
                           zFract="0.63076006"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18975"
                           xFract="0.85456213"
                           y3="2.03602"
                           yFract="0.4602427"
                           z3="4.09484"
                           zFract="0.24316769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.21961"
                           xFract="0.39653896"
                           y3="3.12804"
                           yFract="0.70709299"
                           z3="6.52028"
                           zFract="0.38719984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40067"
                           xFract="0.37981644"
                           y3="4.05444"
                           yFract="0.91650543"
                           z3="16.82219"
                           zFract="0.99896773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.75711"
                           xFract="0.04190439"
                           y3="3.41415"
                           yFract="0.77176768"
                           z3="1.94092"
                           zFract="0.11525946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09896"
                           xFract="0.78632519"
                           y3="1.58954"
                           yFract="0.35931595"
                           z3="12.62797"
                           zFract="0.74989847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.76711"
                           xFract="0.52413365"
                           y3="3.30865"
                           yFract="0.74791998"
                           z3="14.71946"
                           zFract="0.87409937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.71008"
                           xFract="0.07777801"
                           y3="1.91804"
                           yFract="0.43357248"
                           z3="8.60869"
                           zFract="0.51121783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15666"
                           xFract="0.93404326"
                           y3="2.79655"
                           yFract="0.63216038"
                           z3="10.69195"
                           zFract="0.63493"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54004"
                           xFract="0.36948194"
                           y3="4.2044"
                           yFract="0.95040383"
                           z3="4.2962"
                           zFract="0.25512524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9961"
                           xFract="0.86662373"
                           y3="0.7461"
                           yFract="0.16865667"
                           z3="6.16489"
                           zFract="0.36609539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34718"
                           xFract="0.86104369"
                           y3="1.82069"
                           yFract="0.41156742"
                           z3="16.82233"
                           zFract="0.99897605"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9953"
                           xFract="0.53872211"
                           y3="1.31044"
                           yFract="0.29622519"
                           z3="2.09657"
                           zFract="0.12450256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60377"
                           xFract="0.28896361"
                           y3="3.60239"
                           yFract="0.81431955"
                           z3="12.58895"
                           zFract="0.74758131"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45712"
                           xFract="0.04565951"
                           y3="1.19573"
                           yFract="0.27029448"
                           z3="14.71164"
                           zFract="0.87363498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5933"
                           xFract="0.60129283"
                           y3="4.29237"
                           yFract="0.97028969"
                           z3="8.52251"
                           zFract="0.50610013"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79528"
                           xFract="0.40610252"
                           y3="0.48352"
                           yFract="0.10930002"
                           z3="10.5466"
                           zFract="0.62629854"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59865"
                           xFract="0.34351155"
                           y3="2.00236"
                           yFract="0.45263329"
                           z3="4.12348"
                           zFract="0.24486844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90273"
                           xFract="0.90598605"
                           y3="2.98813"
                           yFract="0.67546695"
                           z3="6.31718"
                           zFract="0.37513897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17261"
                           xFract="0.88723269"
                           y3="4.08681"
                           yFract="0.92382323"
                           z3="16.77072"
                           zFract="0.99591124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.80786"
                           xFract="0.54192617"
                           y3="3.39549"
                           yFract="0.76755015"
                           z3="1.94289"
                           zFract="0.11537644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66375"
                           xFract="0.31295705"
                           y3="1.61927"
                           yFract="0.36603587"
                           z3="12.50582"
                           zFract="0.74264473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67907"
                           xFract="0.04269771"
                           y3="3.2860"
                           yFract="0.74279941"
                           z3="14.73811"
                           zFract="0.87520688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.84951"
                           xFract="0.57642106"
                           y3="1.8965"
                           yFract="0.42870393"
                           z3="8.53384"
                           zFract="0.50677295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6056"
                           xFract="0.44219916"
                           y3="2.86347"
                           yFract="0.64728707"
                           z3="10.44356"
                           zFract="0.62017962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s16;s1s4s9s10s17s20;s2s9s18;s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s16s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.863">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89265"
                           xFract="0.84807018"
                           y3="4.22522"
                           yFract="0.95511073"
                           z3="4.02144"
                           zFract="0.23880891"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45732"
                           xFract="0.3789875"
                           y3="0.82898"
                           yFract="0.18739112"
                           z3="6.42601"
                           zFract="0.38160172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89166"
                           xFract="0.36601339"
                           y3="1.69394"
                           yFract="0.38291506"
                           z3="16.82354"
                           zFract="0.9990479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57552"
                           xFract="0.02372084"
                           y3="1.2067"
                           yFract="0.27277422"
                           z3="2.04616"
                           zFract="0.12150902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94207"
                           xFract="0.81218898"
                           y3="3.82216"
                           yFract="0.86399909"
                           z3="12.78273"
                           zFract="0.75908873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.02694"
                           xFract="0.52232352"
                           y3="1.11055"
                           yFract="0.2510401"
                           z3="14.70935"
                           zFract="0.87349899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.95569"
                           xFract="0.08328629"
                           y3="4.12423"
                           yFract="0.9322811"
                           z3="8.53452"
                           zFract="0.50681333"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45916"
                           xFract="0.94021004"
                           y3="0.59512"
                           yFract="0.13452777"
                           z3="10.62815"
                           zFract="0.6311413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18091"
                           xFract="0.85334922"
                           y3="2.0406"
                           yFract="0.46127801"
                           z3="4.08954"
                           zFract="0.24285295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.22491"
                           xFract="0.39764094"
                           y3="3.12861"
                           yFract="0.70722184"
                           z3="6.51259"
                           zFract="0.38674318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.40725"
                           xFract="0.37863003"
                           y3="4.05534"
                           yFract="0.91670887"
                           z3="16.82391"
                           zFract="0.99906987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76096"
                           xFract="0.04220861"
                           y3="3.42351"
                           yFract="0.7738835"
                           z3="1.94162"
                           zFract="0.11530102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09773"
                           xFract="0.78513499"
                           y3="1.58114"
                           yFract="0.35741713"
                           z3="12.62164"
                           zFract="0.74952257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.74948"
                           xFract="0.51965605"
                           y3="3.29957"
                           yFract="0.74586744"
                           z3="14.72245"
                           zFract="0.87427692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.70346"
                           xFract="0.07858232"
                           y3="1.91369"
                           yFract="0.43258917"
                           z3="8.59224"
                           zFract="0.51024097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16079"
                           xFract="0.9342403"
                           y3="2.79114"
                           yFract="0.63093745"
                           z3="10.70325"
                           zFract="0.63560104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53702"
                           xFract="0.37108473"
                           y3="4.21335"
                           yFract="0.95242698"
                           z3="4.28782"
                           zFract="0.2546276"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.00209"
                           xFract="0.86689555"
                           y3="0.73813"
                           yFract="0.16685505"
                           z3="6.1601"
                           zFract="0.36581094"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35288"
                           xFract="0.86195271"
                           y3="1.81886"
                           yFract="0.41115375"
                           z3="16.82452"
                           zFract="0.9991061"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98853"
                           xFract="0.5367921"
                           y3="1.30509"
                           yFract="0.29501583"
                           z3="2.10432"
                           zFract="0.12496279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5936"
                           xFract="0.29209496"
                           y3="3.61248"
                           yFract="0.8166004"
                           z3="12.60133"
                           zFract="0.74831648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44986"
                           xFract="0.04562726"
                           y3="1.18287"
                           yFract="0.26738748"
                           z3="14.70839"
                           zFract="0.87344199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.59524"
                           xFract="0.60230782"
                           y3="4.29799"
                           yFract="0.97156009"
                           z3="8.5236"
                           zFract="0.50616486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79477"
                           xFract="0.40510752"
                           y3="0.4756"
                           yFract="0.1075097"
                           z3="10.5475"
                           zFract="0.62635199"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6045"
                           xFract="0.34490091"
                           y3="2.00452"
                           yFract="0.45312156"
                           z3="4.1196"
                           zFract="0.24463803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90005"
                           xFract="0.90635204"
                           y3="2.99601"
                           yFract="0.67724822"
                           z3="6.3225"
                           zFract="0.37545489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16451"
                           xFract="0.88539947"
                           y3="4.08462"
                           yFract="0.92332818"
                           z3="16.76398"
                           zFract="0.995511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.81282"
                           xFract="0.5429548"
                           y3="3.3960"
                           yFract="0.76766544"
                           z3="1.92912"
                           zFract="0.11455872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66221"
                           xFract="0.31367393"
                           y3="1.62828"
                           yFract="0.36807258"
                           z3="12.51224"
                           zFract="0.74302597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67257"
                           xFract="0.04395323"
                           y3="3.28585"
                           yFract="0.7427655"
                           z3="14.74209"
                           zFract="0.87544322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85087"
                           xFract="0.57527901"
                           y3="1.88404"
                           yFract="0.42588735"
                           z3="8.53326"
                           zFract="0.5067385"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60098"
                           xFract="0.44138176"
                           y3="2.86424"
                           yFract="0.64746113"
                           z3="10.4528"
                           zFract="0.62072833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.864">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88587"
                           xFract="0.84548832"
                           y3="4.21412"
                           yFract="0.95260157"
                           z3="4.03343"
                           zFract="0.23952092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4733"
                           xFract="0.38364053"
                           y3="0.84247"
                           yFract="0.19044053"
                           z3="6.41902"
                           zFract="0.38118663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87446"
                           xFract="0.36204946"
                           y3="1.68866"
                           yFract="0.38172152"
                           z3="16.8334"
                           zFract="0.99963343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.56529"
                           xFract="0.02545565"
                           y3="1.20433"
                           yFract="0.27223848"
                           z3="2.04064"
                           zFract="0.12118122"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94605"
                           xFract="0.8138079"
                           y3="3.82959"
                           yFract="0.86567864"
                           z3="12.77735"
                           zFract="0.75876924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01113"
                           xFract="0.51889958"
                           y3="1.10764"
                           yFract="0.25038229"
                           z3="14.70919"
                           zFract="0.87348949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.95084"
                           xFract="0.08368192"
                           y3="4.11933"
                           yFract="0.93117346"
                           z3="8.53372"
                           zFract="0.50676582"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45724"
                           xFract="0.94260894"
                           y3="0.61967"
                           yFract="0.14007729"
                           z3="10.63466"
                           zFract="0.63152789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1722"
                           xFract="0.85216516"
                           y3="2.04521"
                           yFract="0.4623201"
                           z3="4.08447"
                           zFract="0.24255188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23049"
                           xFract="0.39863159"
                           y3="3.12771"
                           yFract="0.7070184"
                           z3="6.50403"
                           zFract="0.38623485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.41373"
                           xFract="0.37741572"
                           y3="4.05582"
                           yFract="0.91681738"
                           z3="16.82513"
                           zFract="0.99914232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.76463"
                           xFract="0.04260006"
                           y3="3.43333"
                           yFract="0.77610331"
                           z3="1.9434"
                           zFract="0.11540673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09717"
                           xFract="0.7839245"
                           y3="1.5714"
                           yFract="0.3552154"
                           z3="12.61612"
                           zFract="0.74919477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.73229"
                           xFract="0.51528041"
                           y3="3.29063"
                           yFract="0.74384655"
                           z3="14.72627"
                           zFract="0.87450377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.6966"
                           xFract="0.07950707"
                           y3="1.90999"
                           yFract="0.43175278"
                           z3="8.57455"
                           zFract="0.50919047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16431"
                           xFract="0.93432019"
                           y3="2.78575"
                           yFract="0.62971904"
                           z3="10.71306"
                           zFract="0.63618359"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53466"
                           xFract="0.37255831"
                           y3="4.2223"
                           yFract="0.95445013"
                           z3="4.27887"
                           zFract="0.25409611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.00867"
                           xFract="0.86737216"
                           y3="0.73095"
                           yFract="0.16523202"
                           z3="6.15603"
                           zFract="0.36556925"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35903"
                           xFract="0.86296791"
                           y3="1.81719"
                           yFract="0.41077625"
                           z3="16.82636"
                           zFract="0.99921537"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98199"
                           xFract="0.53475679"
                           y3="1.29841"
                           yFract="0.29350581"
                           z3="2.11226"
                           zFract="0.1254343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5834"
                           xFract="0.2953972"
                           y3="3.62403"
                           yFract="0.81921128"
                           z3="12.61413"
                           zFract="0.7490766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44309"
                           xFract="0.04536684"
                           y3="1.16884"
                           yFract="0.264216"
                           z3="14.70502"
                           zFract="0.87324186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.59749"
                           xFract="0.60332245"
                           y3="4.30307"
                           yFract="0.97270842"
                           z3="8.52444"
                           zFract="0.50621474"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79497"
                           xFract="0.40438488"
                           y3="0.46886"
                           yFract="0.10598612"
                           z3="10.54876"
                           zFract="0.62642681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61068"
                           xFract="0.34633791"
                           y3="2.00653"
                           yFract="0.45357592"
                           z3="4.11643"
                           zFract="0.24444979"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.89645"
                           xFract="0.90655488"
                           y3="3.00404"
                           yFract="0.6790634"
                           z3="6.3279"
                           zFract="0.37577556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15562"
                           xFract="0.88335508"
                           y3="4.08193"
                           yFract="0.9227201"
                           z3="16.7568"
                           zFract="0.99508462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8173"
                           xFract="0.54391999"
                           y3="3.39678"
                           yFract="0.76784176"
                           z3="1.91595"
                           zFract="0.11377664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66088"
                           xFract="0.3143155"
                           y3="1.63626"
                           yFract="0.36987646"
                           z3="12.51942"
                           zFract="0.74345235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66718"
                           xFract="0.04501405"
                           y3="3.2859"
                           yFract="0.74277681"
                           z3="14.74633"
                           zFract="0.87569501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85222"
                           xFract="0.57428758"
                           y3="1.87293"
                           yFract="0.42337594"
                           z3="8.53253"
                           zFract="0.50669515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59678"
                           xFract="0.44061493"
                           y3="2.86473"
                           yFract="0.64757189"
                           z3="10.46262"
                           zFract="0.62131148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a22" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;;s4;s5s6s8;s3s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s3s6;s4s9;s5s14;s3s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.865">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87994"
                           xFract="0.84300278"
                           y3="4.2024"
                           yFract="0.94995227"
                           z3="4.04555"
                           zFract="0.24024065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48907"
                           xFract="0.38830105"
                           y3="0.85639"
                           yFract="0.19358715"
                           z3="6.4115"
                           zFract="0.38074006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85654"
                           xFract="0.35810847"
                           y3="1.68483"
                           yFract="0.38085574"
                           z3="0.00346"
                           zFract="0.00020547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55481"
                           xFract="0.02724956"
                           y3="1.20205"
                           yFract="0.27172309"
                           z3="2.03503"
                           zFract="0.12084808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95044"
                           xFract="0.81552743"
                           y3="3.8372"
                           yFract="0.86739888"
                           z3="12.77124"
                           zFract="0.75840641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99567"
                           xFract="0.51552381"
                           y3="1.10455"
                           yFract="0.24968379"
                           z3="14.70911"
                           zFract="0.87348474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.94641"
                           xFract="0.08397726"
                           y3="4.11427"
                           yFract="0.93002965"
                           z3="8.53265"
                           zFract="0.50670228"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4548"
                           xFract="0.94490152"
                           y3="0.64418"
                           yFract="0.14561777"
                           z3="10.64114"
                           zFract="0.6319127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1638"
                           xFract="0.85104517"
                           y3="2.04985"
                           yFract="0.46336896"
                           z3="4.07971"
                           zFract="0.24226921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.23627"
                           xFract="0.39950089"
                           y3="3.12539"
                           yFract="0.70649397"
                           z3="6.49466"
                           zFract="0.38567843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42013"
                           xFract="0.37617413"
                           y3="4.05592"
                           yFract="0.91683998"
                           z3="16.82584"
                           zFract="0.99918449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7681"
                           xFract="0.04306683"
                           y3="3.44347"
                           yFract="0.77839546"
                           z3="1.94626"
                           zFract="0.11557657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09727"
                           xFract="0.78270193"
                           y3="1.56041"
                           yFract="0.35273112"
                           z3="12.6116"
                           zFract="0.74892636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.7158"
                           xFract="0.51106893"
                           y3="3.28193"
                           yFract="0.74187991"
                           z3="14.73085"
                           zFract="0.87477575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.68951"
                           xFract="0.0805571"
                           y3="1.9070"
                           yFract="0.43107689"
                           z3="8.55574"
                           zFract="0.50807346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16715"
                           xFract="0.93428843"
                           y3="2.78055"
                           yFract="0.62854358"
                           z3="10.72122"
                           zFract="0.63666817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53303"
                           xFract="0.3738788"
                           y3="4.23116"
                           yFract="0.95645293"
                           z3="4.26938"
                           zFract="0.25353256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.01582"
                           xFract="0.86806773"
                           y3="0.72472"
                           yFract="0.16382373"
                           z3="6.15276"
                           zFract="0.36537506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36545"
                           xFract="0.86405292"
                           y3="1.81567"
                           yFract="0.41043266"
                           z3="16.82785"
                           zFract="0.99930385"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9758"
                           xFract="0.53264872"
                           y3="1.29048"
                           yFract="0.29171323"
                           z3="2.12025"
                           zFract="0.12590878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57332"
                           xFract="0.29883418"
                           y3="3.63698"
                           yFract="0.82213862"
                           z3="12.62725"
                           zFract="0.74985572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43701"
                           xFract="0.04484476"
                           y3="1.15369"
                           yFract="0.26079134"
                           z3="14.70154"
                           zFract="0.87303521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.6001"
                           xFract="0.60432619"
                           y3="4.30743"
                           yFract="0.973694"
                           z3="8.52503"
                           zFract="0.50624978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79582"
                           xFract="0.40392965"
                           y3="0.46336"
                           yFract="0.10474285"
                           z3="10.5504"
                           zFract="0.6265242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61706"
                           xFract="0.34779486"
                           y3="2.00837"
                           yFract="0.45399186"
                           z3="4.11398"
                           zFract="0.2443043"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.89205"
                           xFract="0.90661241"
                           y3="3.01217"
                           yFract="0.68090119"
                           z3="6.33333"
                           zFract="0.37609802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14596"
                           xFract="0.8810944"
                           y3="4.07866"
                           yFract="0.92198092"
                           z3="16.7492"
                           zFract="0.9946333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82128"
                           xFract="0.54481894"
                           y3="3.39784"
                           yFract="0.76808137"
                           z3="1.90351"
                           zFract="0.1130379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65982"
                           xFract="0.31488899"
                           y3="1.64317"
                           yFract="0.37143846"
                           z3="12.52736"
                           zFract="0.74392386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.6631"
                           xFract="0.04582633"
                           y3="3.28602"
                           yFract="0.74280393"
                           z3="14.75079"
                           zFract="0.87595986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85354"
                           xFract="0.57346095"
                           y3="1.86333"
                           yFract="0.42120586"
                           z3="8.53175"
                           zFract="0.50664884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5931"
                           xFract="0.43992164"
                           y3="2.86497"
                           yFract="0.64762614"
                           z3="10.47284"
                           zFract="0.62191839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.866">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87493"
                           xFract="0.84064309"
                           y3="4.1902"
                           yFract="0.94719446"
                           z3="4.05761"
                           zFract="0.24095682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50457"
                           xFract="0.39294262"
                           y3="0.87061"
                           yFract="0.19680158"
                           z3="6.40345"
                           zFract="0.38026202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83812"
                           xFract="0.35423348"
                           y3="1.68245"
                           yFract="0.38031774"
                           z3="0.01275"
                           zFract="0.00075715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.54426"
                           xFract="0.02906962"
                           y3="1.19988"
                           yFract="0.27123256"
                           z3="2.0295"
                           zFract="0.12051968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95522"
                           xFract="0.81732782"
                           y3="3.84485"
                           yFract="0.86912816"
                           z3="12.76452"
                           zFract="0.75800735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98078"
                           xFract="0.51224832"
                           y3="1.10136"
                           yFract="0.24896269"
                           z3="14.70913"
                           zFract="0.87348593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.9424"
                           xFract="0.08417454"
                           y3="4.10907"
                           yFract="0.92885419"
                           z3="8.53135"
                           zFract="0.50662508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45191"
                           xFract="0.94707436"
                           y3="0.66841"
                           yFract="0.15109496"
                           z3="10.64744"
                           zFract="0.63228682"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15586"
                           xFract="0.85001524"
                           y3="2.05449"
                           yFract="0.46441783"
                           z3="4.07532"
                           zFract="0.24200851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.2422"
                           xFract="0.40024471"
                           y3="3.1217"
                           yFract="0.70565984"
                           z3="6.48451"
                           zFract="0.38507568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.42645"
                           xFract="0.37491203"
                           y3="4.0557"
                           yFract="0.91679025"
                           z3="16.82604"
                           zFract="0.99919636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77136"
                           xFract="0.04359167"
                           y3="3.45376"
                           yFract="0.78072151"
                           z3="1.95015"
                           zFract="0.11580757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09803"
                           xFract="0.78148085"
                           y3="1.54829"
                           yFract="0.34999139"
                           z3="12.60826"
                           zFract="0.74872802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.70029"
                           xFract="0.50708208"
                           y3="3.27352"
                           yFract="0.73997883"
                           z3="14.7361"
                           zFract="0.87508751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.68218"
                           xFract="0.08173888"
                           y3="1.90476"
                           yFract="0.43057054"
                           z3="8.53592"
                           zFract="0.50689647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16924"
                           xFract="0.93415167"
                           y3="2.77572"
                           yFract="0.62745176"
                           z3="10.72763"
                           zFract="0.63704882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53218"
                           xFract="0.37502174"
                           y3="4.2398"
                           yFract="0.958406"
                           z3="4.25941"
                           zFract="0.2529405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.02354"
                           xFract="0.86900035"
                           y3="0.7196"
                           yFract="0.16266635"
                           z3="6.15034"
                           zFract="0.36523135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37194"
                           xFract="0.86516972"
                           y3="1.81431"
                           yFract="0.41012523"
                           z3="16.82897"
                           zFract="0.99937036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9701"
                           xFract="0.53050772"
                           y3="1.28141"
                           yFract="0.28966296"
                           z3="2.12815"
                           zFract="0.12637791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5635"
                           xFract="0.3023672"
                           y3="3.65123"
                           yFract="0.82535984"
                           z3="12.64057"
                           zFract="0.75064671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43183"
                           xFract="0.04402782"
                           y3="1.13749"
                           yFract="0.25712934"
                           z3="14.69798"
                           zFract="0.8728238"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.60311"
                           xFract="0.6053099"
                           y3="4.31092"
                           yFract="0.97448291"
                           z3="8.52537"
                           zFract="0.50626997"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79726"
                           xFract="0.40373797"
                           y3="0.45917"
                           yFract="0.1037957"
                           z3="10.55245"
                           zFract="0.62664594"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62347"
                           xFract="0.34923168"
                           y3="2.00998"
                           yFract="0.4543558"
                           z3="4.11224"
                           zFract="0.24420097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.88698"
                           xFract="0.90654443"
                           y3="3.02035"
                           yFract="0.68275027"
                           z3="6.33873"
                           zFract="0.37641869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13559"
                           xFract="0.87862352"
                           y3="4.07476"
                           yFract="0.92109932"
                           z3="16.7412"
                           zFract="0.99415823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82475"
                           xFract="0.54564744"
                           y3="3.39916"
                           yFract="0.76837976"
                           z3="1.89193"
                           zFract="0.11235024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65906"
                           xFract="0.31539802"
                           y3="1.64899"
                           yFract="0.37275407"
                           z3="12.5360"
                           zFract="0.74443693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66048"
                           xFract="0.04634263"
                           y3="3.28605"
                           yFract="0.74281071"
                           z3="14.75541"
                           zFract="0.87623422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.8548"
                           xFract="0.57280906"
                           y3="1.85538"
                           yFract="0.41940876"
                           z3="8.5310"
                           zFract="0.5066043"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59003"
                           xFract="0.43932855"
                           y3="2.86504"
                           yFract="0.64764197"
                           z3="10.48331"
                           zFract="0.62254014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.867">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87089"
                           xFract="0.838436"
                           y3="4.17767"
                           yFract="0.94436205"
                           z3="4.06942"
                           zFract="0.24165815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51972"
                           xFract="0.3975315"
                           y3="0.88497"
                           yFract="0.20004766"
                           z3="6.39489"
                           zFract="0.37975369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81942"
                           xFract="0.35046757"
                           y3="1.68152"
                           yFract="0.38010751"
                           z3="0.02159"
                           zFract="0.0012821"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53382"
                           xFract="0.03088283"
                           y3="1.19784"
                           yFract="0.27077142"
                           z3="2.02423"
                           zFract="0.12020673"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9604"
                           xFract="0.81919636"
                           y3="3.85241"
                           yFract="0.8708371"
                           z3="12.75734"
                           zFract="0.75758097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96667"
                           xFract="0.50911875"
                           y3="1.09811"
                           yFract="0.24822802"
                           z3="14.70928"
                           zFract="0.87349484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.93883"
                           xFract="0.08427213"
                           y3="4.10375"
                           yFract="0.92765161"
                           z3="8.52989"
                           zFract="0.50653838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44864"
                           xFract="0.94911403"
                           y3="0.69212"
                           yFract="0.1564546"
                           z3="10.65343"
                           zFract="0.63264253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14856"
                           xFract="0.8491072"
                           y3="2.0591"
                           yFract="0.46545992"
                           z3="4.07138"
                           zFract="0.24177454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.24818"
                           xFract="0.40085365"
                           y3="3.11673"
                           yFract="0.70453638"
                           z3="6.47363"
                           zFract="0.38442958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43272"
                           xFract="0.37363146"
                           y3="4.05523"
                           yFract="0.916684"
                           z3="16.82573"
                           zFract="0.99917795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77439"
                           xFract="0.04416266"
                           y3="3.46406"
                           yFract="0.78304982"
                           z3="1.95503"
                           zFract="0.11609736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09942"
                           xFract="0.78027346"
                           y3="1.5352"
                           yFract="0.3470324"
                           z3="12.60622"
                           zFract="0.74860687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6860"
                           xFract="0.50337475"
                           y3="3.26547"
                           yFract="0.73815913"
                           z3="14.74193"
                           zFract="0.87543372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.67463"
                           xFract="0.08305301"
                           y3="1.90331"
                           yFract="0.43024277"
                           z3="8.51524"
                           zFract="0.50566841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17051"
                           xFract="0.93391767"
                           y3="2.77145"
                           yFract="0.62648653"
                           z3="10.73222"
                           zFract="0.63732139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53217"
                           xFract="0.37596407"
                           y3="4.24812"
                           yFract="0.96028673"
                           z3="4.24902"
                           zFract="0.2523235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.0318"
                           xFract="0.87017657"
                           y3="0.7157"
                           yFract="0.16178476"
                           z3="6.14884"
                           zFract="0.36514228"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37834"
                           xFract="0.86628812"
                           y3="1.81312"
                           yFract="0.40985623"
                           z3="16.82973"
                           zFract="0.99941549"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96499"
                           xFract="0.52836355"
                           y3="1.27129"
                           yFract="0.28737534"
                           z3="2.13583"
                           zFract="0.12683398"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55409"
                           xFract="0.30595333"
                           y3="3.66666"
                           yFract="0.82884779"
                           z3="12.65399"
                           zFract="0.75144364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42775"
                           xFract="0.0428859"
                           y3="1.12032"
                           yFract="0.25324806"
                           z3="14.69438"
                           zFract="0.87261002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.60655"
                           xFract="0.60626476"
                           y3="4.31341"
                           yFract="0.97504578"
                           z3="8.52544"
                           zFract="0.50627412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.79921"
                           xFract="0.40379533"
                           y3="0.4563"
                           yFract="0.10314694"
                           z3="10.55489"
                           zFract="0.62679084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62973"
                           xFract="0.35061314"
                           y3="2.01136"
                           yFract="0.45466775"
                           z3="4.11122"
                           zFract="0.2441404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.88136"
                           xFract="0.90636877"
                           y3="3.02853"
                           yFract="0.68459936"
                           z3="6.34404"
                           zFract="0.37673402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12458"
                           xFract="0.87594711"
                           y3="4.07015"
                           yFract="0.92005723"
                           z3="16.73285"
                           zFract="0.99366237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82771"
                           xFract="0.54640322"
                           y3="3.40072"
                           yFract="0.7687324"
                           z3="1.88136"
                           zFract="0.11172255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65864"
                           xFract="0.31585266"
                           y3="1.65374"
                           yFract="0.37382781"
                           z3="12.54531"
                           zFract="0.7449898"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.65948"
                           xFract="0.04651805"
                           y3="3.28587"
                           yFract="0.74277003"
                           z3="14.76015"
                           zFract="0.8765157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.8560"
                           xFract="0.57234549"
                           y3="1.8492"
                           yFract="0.41801178"
                           z3="8.53036"
                           zFract="0.50656629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58767"
                           xFract="0.43886203"
                           y3="2.8650"
                           yFract="0.64763292"
                           z3="10.49387"
                           zFract="0.62316723"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13;s1s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.868">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86785"
                           xFract="0.83640432"
                           y3="4.16496"
                           yFract="0.94148896"
                           z3="4.0808"
                           zFract="0.24233394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53446"
                           xFract="0.40204012"
                           y3="0.89933"
                           yFract="0.20329374"
                           z3="6.38585"
                           zFract="0.37921686"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80068"
                           xFract="0.34685432"
                           y3="1.68201"
                           yFract="0.38021827"
                           z3="0.02986"
                           zFract="0.0017732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.52368"
                           xFract="0.03265201"
                           y3="1.19593"
                           yFract="0.27033967"
                           z3="2.01939"
                           zFract="0.11991931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96596"
                           xFract="0.82111328"
                           y3="3.85974"
                           yFract="0.87249405"
                           z3="12.74981"
                           zFract="0.75713381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9535"
                           xFract="0.50617658"
                           y3="1.09489"
                           yFract="0.24750014"
                           z3="14.7096"
                           zFract="0.87351384"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.9357"
                           xFract="0.08427567"
                           y3="4.09836"
                           yFract="0.9264332"
                           z3="8.52831"
                           zFract="0.50644455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44509"
                           xFract="0.95101412"
                           y3="0.71508"
                           yFract="0.1616447"
                           z3="10.65896"
                           zFract="0.63297092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14207"
                           xFract="0.84834869"
                           y3="2.06363"
                           yFract="0.46648393"
                           z3="4.06796"
                           zFract="0.24157145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.25415"
                           xFract="0.40132613"
                           y3="3.11057"
                           yFract="0.70314391"
                           z3="6.46207"
                           zFract="0.38374311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.43896"
                           xFract="0.3723353"
                           y3="4.05457"
                           yFract="0.91653481"
                           z3="16.82493"
                           zFract="0.99913045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77717"
                           xFract="0.04476564"
                           y3="3.47421"
                           yFract="0.78534423"
                           z3="1.96082"
                           zFract="0.1164412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10143"
                           xFract="0.77909929"
                           y3="1.52133"
                           yFract="0.34389709"
                           z3="12.60558"
                           zFract="0.74856887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67313"
                           xFract="0.49998722"
                           y3="3.25779"
                           yFract="0.73642306"
                           z3="14.74828"
                           zFract="0.87581081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.66686"
                           xFract="0.08450064"
                           y3="1.90266"
                           yFract="0.43009584"
                           z3="8.49384"
                           zFract="0.50439759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17093"
                           xFract="0.93359639"
                           y3="2.76788"
                           yFract="0.62567953"
                           z3="10.73498"
                           zFract="0.63748529"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5330"
                           xFract="0.37669561"
                           y3="4.25603"
                           yFract="0.96207479"
                           z3="4.23829"
                           zFract="0.25168631"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.04057"
                           xFract="0.87160521"
                           y3="0.71315"
                           yFract="0.16120834"
                           z3="6.1483"
                           zFract="0.36511021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38446"
                           xFract="0.86737204"
                           y3="1.81211"
                           yFract="0.40962792"
                           z3="16.83013"
                           zFract="0.99943924"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96059"
                           xFract="0.52625552"
                           y3="1.26026"
                           yFract="0.28488201"
                           z3="2.14313"
                           zFract="0.12726748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5452"
                           xFract="0.30955294"
                           y3="3.68311"
                           yFract="0.83256631"
                           z3="12.66737"
                           zFract="0.7522382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42493"
                           xFract="0.04139898"
                           y3="1.10228"
                           yFract="0.24917013"
                           z3="14.69078"
                           zFract="0.87239623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.61041"
                           xFract="0.60717639"
                           y3="4.31479"
                           yFract="0.97535773"
                           z3="8.52526"
                           zFract="0.50626343"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80161"
                           xFract="0.40409224"
                           y3="0.45477"
                           yFract="0.10280108"
                           z3="10.55773"
                           zFract="0.62695949"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6357"
                           xFract="0.35190619"
                           y3="2.01246"
                           yFract="0.4549164"
                           z3="4.1109"
                           zFract="0.24412139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.87534"
                           xFract="0.90610916"
                           y3="3.03666"
                           yFract="0.68643715"
                           z3="6.34921"
                           zFract="0.37704104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11301"
                           xFract="0.87307855"
                           y3="4.06481"
                           yFract="0.91885012"
                           z3="16.72422"
                           zFract="0.99314989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83015"
                           xFract="0.5470832"
                           y3="3.40251"
                           yFract="0.76913703"
                           z3="1.87192"
                           zFract="0.11116196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65858"
                           xFract="0.31626137"
                           y3="1.65746"
                           yFract="0.37466872"
                           z3="12.55524"
                           zFract="0.74557948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66022"
                           xFract="0.04631441"
                           y3="3.28535"
                           yFract="0.74265248"
                           z3="14.76494"
                           zFract="0.87680015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85712"
                           xFract="0.57207195"
                           y3="1.84484"
                           yFract="0.4170262"
                           z3="8.52988"
                           zFract="0.50653779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58607"
                           xFract="0.4385375"
                           y3="2.8649"
                           yFract="0.64761032"
                           z3="10.50439"
                           zFract="0.62379195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13;s1s2s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.869">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8658"
                           xFract="0.83456306"
                           y3="4.15222"
                           yFract="0.93860908"
                           z3="4.09162"
                           zFract="0.24297647"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54875"
                           xFract="0.40644368"
                           y3="0.91354"
                           yFract="0.20650591"
                           z3="6.37635"
                           zFract="0.37865271"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78214"
                           xFract="0.3434328"
                           y3="1.68385"
                           yFract="0.3806342"
                           z3="0.03745"
                           zFract="0.00222393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51402"
                           xFract="0.03434643"
                           y3="1.19419"
                           yFract="0.26994635"
                           z3="2.01516"
                           zFract="0.11966812"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9719"
                           xFract="0.82306052"
                           y3="3.86668"
                           yFract="0.87406283"
                           z3="12.74203"
                           zFract="0.7566718"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94146"
                           xFract="0.50346468"
                           y3="1.09175"
                           yFract="0.24679034"
                           z3="14.71013"
                           zFract="0.87354531"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.93299"
                           xFract="0.08419472"
                           y3="4.09295"
                           yFract="0.92521027"
                           z3="8.52668"
                           zFract="0.50634776"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44134"
                           xFract="0.9527643"
                           y3="0.73706"
                           yFract="0.16661328"
                           z3="10.66389"
                           zFract="0.63326369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13652"
                           xFract="0.8477595"
                           y3="2.06803"
                           yFract="0.46747855"
                           z3="4.06511"
                           zFract="0.2414022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.26003"
                           xFract="0.40166458"
                           y3="3.10338"
                           yFract="0.70151861"
                           z3="6.44986"
                           zFract="0.38301803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.44522"
                           xFract="0.37102504"
                           y3="4.05382"
                           yFract="0.91636527"
                           z3="16.82365"
                           zFract="0.99905444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.77971"
                           xFract="0.04538056"
                           y3="3.48405"
                           yFract="0.78756856"
                           z3="1.96745"
                           zFract="0.11683491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10402"
                           xFract="0.7779765"
                           y3="1.50691"
                           yFract="0.34063745"
                           z3="12.60641"
                           zFract="0.74861815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66186"
                           xFract="0.496957"
                           y3="3.2505"
                           yFract="0.73477515"
                           z3="14.75507"
                           zFract="0.87621403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.6589"
                           xFract="0.08607475"
                           y3="1.9028"
                           yFract="0.43012749"
                           z3="8.47186"
                           zFract="0.50309233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17045"
                           xFract="0.93319613"
                           y3="2.76517"
                           yFract="0.62506694"
                           z3="10.73592"
                           zFract="0.63754111"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.53468"
                           xFract="0.37720085"
                           y3="4.26341"
                           yFract="0.96374304"
                           z3="4.22731"
                           zFract="0.25103428"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.0498"
                           xFract="0.87328666"
                           y3="0.71204"
                           yFract="0.16095742"
                           z3="6.14877"
                           zFract="0.36513812"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39013"
                           xFract="0.86838822"
                           y3="1.81128"
                           yFract="0.4094403"
                           z3="16.83019"
                           zFract="0.99944281"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9570"
                           xFract="0.52421903"
                           y3="1.24846"
                           yFract="0.28221462"
                           z3="2.14991"
                           zFract="0.1276701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53695"
                           xFract="0.31312333"
                           y3="3.70041"
                           yFract="0.83647697"
                           z3="12.68059"
                           zFract="0.75302325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42355"
                           xFract="0.03954426"
                           y3="1.08348"
                           yFract="0.24492039"
                           z3="14.68721"
                           zFract="0.87218423"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.61472"
                           xFract="0.60804387"
                           y3="4.3150"
                           yFract="0.9754052"
                           z3="8.52481"
                           zFract="0.50623671"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80436"
                           xFract="0.40461025"
                           y3="0.45459"
                           yFract="0.1027604"
                           z3="10.56094"
                           zFract="0.62715011"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64122"
                           xFract="0.35307836"
                           y3="2.01327"
                           yFract="0.45509951"
                           z3="4.11127"
                           zFract="0.24414337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.86906"
                           xFract="0.90578848"
                           y3="3.0447"
                           yFract="0.68825458"
                           z3="6.35418"
                           zFract="0.37733617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10096"
                           xFract="0.870029"
                           y3="4.0587"
                           yFract="0.91746895"
                           z3="16.71538"
                           zFract="0.99262494"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83208"
                           xFract="0.54768369"
                           y3="3.40448"
                           yFract="0.76958235"
                           z3="1.86371"
                           zFract="0.11067442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6589"
                           xFract="0.31663484"
                           y3="1.66021"
                           yFract="0.37529035"
                           z3="12.56573"
                           zFract="0.74620242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66279"
                           xFract="0.04569827"
                           y3="3.28435"
                           yFract="0.74242643"
                           z3="14.76973"
                           zFract="0.8770846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85816"
                           xFract="0.57199299"
                           y3="1.84234"
                           yFract="0.41646107"
                           z3="8.52963"
                           zFract="0.50652294"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58529"
                           xFract="0.43837576"
                           y3="2.86482"
                           yFract="0.64759224"
                           z3="10.51475"
                           zFract="0.62440717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.870">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86475"
                           xFract="0.83293226"
                           y3="4.13961"
                           yFract="0.93575859"
                           z3="4.10175"
                           zFract="0.24357803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56255"
                           xFract="0.41071628"
                           y3="0.92744"
                           yFract="0.20964801"
                           z3="6.36644"
                           zFract="0.37806422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7640"
                           xFract="0.34023427"
                           y3="1.68697"
                           yFract="0.38133947"
                           z3="0.04425"
                           zFract="0.00262774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50502"
                           xFract="0.03593087"
                           y3="1.19262"
                           yFract="0.26959145"
                           z3="2.01169"
                           zFract="0.11946206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97822"
                           xFract="0.82502337"
                           y3="3.8731"
                           yFract="0.87551408"
                           z3="12.73409"
                           zFract="0.75620029"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93068"
                           xFract="0.501013"
                           y3="1.08873"
                           yFract="0.24610767"
                           z3="14.71092"
                           zFract="0.87359223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.93069"
                           xFract="0.08403804"
                           y3="4.08758"
                           yFract="0.92399638"
                           z3="8.52505"
                           zFract="0.50625096"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43751"
                           xFract="0.95436657"
                           y3="0.75787"
                           yFract="0.17131737"
                           z3="10.66808"
                           zFract="0.6335125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13205"
                           xFract="0.84735914"
                           y3="2.07223"
                           yFract="0.46842795"
                           z3="4.06289"
                           zFract="0.24127037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.26576"
                           xFract="0.40187307"
                           y3="3.0953"
                           yFract="0.69969213"
                           z3="6.43705"
                           zFract="0.38225732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45154"
                           xFract="0.36970078"
                           y3="4.05305"
                           yFract="0.91619121"
                           z3="16.82194"
                           zFract="0.99895289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7820"
                           xFract="0.04599244"
                           y3="3.49343"
                           yFract="0.7896889"
                           z3="1.97483"
                           zFract="0.11727316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10719"
                           xFract="0.77693334"
                           y3="1.49219"
                           yFract="0.33731"
                           z3="12.60871"
                           zFract="0.74875474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65231"
                           xFract="0.4943087"
                           y3="3.24361"
                           yFract="0.73321767"
                           z3="14.7622"
                           zFract="0.87663743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.65078"
                           xFract="0.08776608"
                           y3="1.9037"
                           yFract="0.43033094"
                           z3="8.44945"
                           zFract="0.50176154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16903"
                           xFract="0.93272148"
                           y3="2.76343"
                           yFract="0.62467361"
                           z3="10.73512"
                           zFract="0.6374936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5372"
                           xFract="0.37746931"
                           y3="4.27015"
                           yFract="0.96526661"
                           z3="4.21615"
                           zFract="0.25037155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.05944"
                           xFract="0.87521678"
                           y3="0.71242"
                           yFract="0.16104332"
                           z3="6.15024"
                           zFract="0.36522541"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39518"
                           xFract="0.86930223"
                           y3="1.81062"
                           yFract="0.40929111"
                           z3="16.82992"
                           zFract="0.99942677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9543"
                           xFract="0.52228895"
                           y3="1.23606"
                           yFract="0.2794116"
                           z3="2.15603"
                           zFract="0.12803353"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52945"
                           xFract="0.31662037"
                           y3="3.71836"
                           yFract="0.84053457"
                           z3="12.69355"
                           zFract="0.75379287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42374"
                           xFract="0.03731325"
                           y3="1.06407"
                           yFract="0.24053276"
                           z3="14.68371"
                           zFract="0.87197639"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.61946"
                           xFract="0.60885764"
                           y3="4.31399"
                           yFract="0.97517689"
                           z3="8.5241"
                           zFract="0.50619455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.80741"
                           xFract="0.40533618"
                           y3="0.45573"
                           yFract="0.10301809"
                           z3="10.56448"
                           zFract="0.62736033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64616"
                           xFract="0.35409856"
                           y3="2.01374"
                           yFract="0.45520575"
                           z3="4.11229"
                           zFract="0.24420394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.86266"
                           xFract="0.90543188"
                           y3="3.05263"
                           yFract="0.69004716"
                           z3="6.3589"
                           zFract="0.37761647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08852"
                           xFract="0.86681721"
                           y3="4.05183"
                           yFract="0.91591599"
                           z3="16.70641"
                           zFract="0.99209226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83352"
                           xFract="0.54820746"
                           y3="3.40662"
                           yFract="0.77006609"
                           z3="1.85685"
                           zFract="0.11026705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65961"
                           xFract="0.31698406"
                           y3="1.66207"
                           yFract="0.37571081"
                           z3="12.57672"
                           zFract="0.74685505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.66724"
                           xFract="0.04464854"
                           y3="3.28277"
                           yFract="0.74206927"
                           z3="14.77445"
                           zFract="0.87736489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.85913"
                           xFract="0.57211054"
                           y3="1.8417"
                           yFract="0.4163164"
                           z3="8.52964"
                           zFract="0.50652354"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58536"
                           xFract="0.43838834"
                           y3="2.86481"
                           yFract="0.64758997"
                           z3="10.52484"
                           zFract="0.62500635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.871">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86464"
                           xFract="0.831516"
                           y3="4.12727"
                           yFract="0.93296914"
                           z3="4.11111"
                           zFract="0.24413386"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57586"
                           xFract="0.4148421"
                           y3="0.94089"
                           yFract="0.21268838"
                           z3="6.35614"
                           zFract="0.37745257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74648"
                           xFract="0.33729161"
                           y3="1.69128"
                           yFract="0.38231374"
                           z3="0.05012"
                           zFract="0.00297632"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49684"
                           xFract="0.03737512"
                           y3="1.19123"
                           yFract="0.26927724"
                           z3="2.00912"
                           zFract="0.11930944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98491"
                           xFract="0.8269818"
                           y3="3.87884"
                           yFract="0.8768116"
                           z3="12.72604"
                           zFract="0.75572225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92128"
                           xFract="0.49885069"
                           y3="1.08588"
                           yFract="0.24546343"
                           z3="14.71204"
                           zFract="0.87365874"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92874"
                           xFract="0.08382527"
                           y3="4.08232"
                           yFract="0.92280736"
                           z3="8.52349"
                           zFract="0.50615832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43369"
                           xFract="0.95581709"
                           y3="0.77732"
                           yFract="0.17571404"
                           z3="10.67141"
                           zFract="0.63371025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12879"
                           xFract="0.84716853"
                           y3="2.07619"
                           yFract="0.46932311"
                           z3="4.06132"
                           zFract="0.24117714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.27128"
                           xFract="0.4019602"
                           y3="3.08651"
                           yFract="0.69770516"
                           z3="6.42367"
                           zFract="0.38146276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.45798"
                           xFract="0.3683598"
                           y3="4.05234"
                           yFract="0.91603071"
                           z3="16.81986"
                           zFract="0.99882937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78406"
                           xFract="0.04657926"
                           y3="3.50219"
                           yFract="0.7916691"
                           z3="1.98288"
                           zFract="0.1177512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11091"
                           xFract="0.7759956"
                           y3="1.47745"
                           yFract="0.33397802"
                           z3="12.61246"
                           zFract="0.74897743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64455"
                           xFract="0.49205151"
                           y3="3.23708"
                           yFract="0.73174156"
                           z3="14.76961"
                           zFract="0.87707747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.64255"
                           xFract="0.08956146"
                           y3="1.90533"
                           yFract="0.4306994"
                           z3="8.42678"
                           zFract="0.5004153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16667"
                           xFract="0.93218375"
                           y3="2.76276"
                           yFract="0.62452216"
                           z3="10.73267"
                           zFract="0.63734811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54052"
                           xFract="0.37749979"
                           y3="4.27617"
                           yFract="0.96662743"
                           z3="4.20491"
                           zFract="0.24970408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.06944"
                           xFract="0.87738918"
                           y3="0.71432"
                           yFract="0.16147282"
                           z3="6.15273"
                           zFract="0.36537328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39946"
                           xFract="0.87008472"
                           y3="1.81013"
                           yFract="0.40918035"
                           z3="16.82935"
                           zFract="0.99939292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95257"
                           xFract="0.52050017"
                           y3="1.22323"
                           yFract="0.27651138"
                           z3="2.16134"
                           zFract="0.12834886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52277"
                           xFract="0.32000548"
                           y3="3.73674"
                           yFract="0.84468937"
                           z3="12.70616"
                           zFract="0.7545417"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42559"
                           xFract="0.03470189"
                           y3="1.04417"
                           yFract="0.23603437"
                           z3="14.68032"
                           zFract="0.87177508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.62461"
                           xFract="0.60961265"
                           y3="4.31175"
                           yFract="0.97467054"
                           z3="8.52313"
                           zFract="0.50613695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81066"
                           xFract="0.40624933"
                           y3="0.45818"
                           yFract="0.10357192"
                           z3="10.56833"
                           zFract="0.62758896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65039"
                           xFract="0.35494021"
                           y3="2.01386"
                           yFract="0.45523288"
                           z3="4.11392"
                           zFract="0.24430073"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.85627"
                           xFract="0.90506028"
                           y3="3.06041"
                           yFract="0.69180582"
                           z3="6.36332"
                           zFract="0.37787894"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07581"
                           xFract="0.86346666"
                           y3="4.0442"
                           yFract="0.91419123"
                           z3="16.69744"
                           zFract="0.99155959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83447"
                           xFract="0.54865001"
                           y3="3.40889"
                           yFract="0.77057923"
                           z3="1.85141"
                           zFract="0.109944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66071"
                           xFract="0.31732033"
                           y3="1.66314"
                           yFract="0.37595268"
                           z3="12.58812"
                           zFract="0.74753202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.67358"
                           xFract="0.04314969"
                           y3="3.28049"
                           yFract="0.74155387"
                           z3="14.77902"
                           zFract="0.87763627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86004"
                           xFract="0.57242319"
                           y3="1.84289"
                           yFract="0.4165854"
                           z3="8.52993"
                           zFract="0.50654076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5863"
                           xFract="0.43858931"
                           y3="2.86496"
                           yFract="0.64762388"
                           z3="10.5346"
                           zFract="0.62558594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.872">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86544"
                           xFract="0.83032535"
                           y3="4.11535"
                           yFract="0.93027463"
                           z3="4.11963"
                           zFract="0.24463981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58866"
                           xFract="0.41880026"
                           y3="0.95374"
                           yFract="0.21559313"
                           z3="6.3455"
                           zFract="0.37682072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72976"
                           xFract="0.33462989"
                           y3="1.69669"
                           yFract="0.38353667"
                           z3="0.05499"
                           zFract="0.00326552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48964"
                           xFract="0.03865126"
                           y3="1.19005"
                           yFract="0.26901051"
                           z3="2.0076"
                           zFract="0.11921918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99197"
                           xFract="0.82892112"
                           y3="3.88377"
                           yFract="0.87792603"
                           z3="12.71793"
                           zFract="0.75524065"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91334"
                           xFract="0.49699567"
                           y3="1.08322"
                           yFract="0.24486213"
                           z3="14.71354"
                           zFract="0.87374781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92711"
                           xFract="0.08357133"
                           y3="4.07725"
                           yFract="0.92166129"
                           z3="8.52204"
                           zFract="0.50607222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42996"
                           xFract="0.95711229"
                           y3="0.79524"
                           yFract="0.17976485"
                           z3="10.67378"
                           zFract="0.63385099"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12683"
                           xFract="0.84719511"
                           y3="2.07982"
                           yFract="0.47014367"
                           z3="4.06044"
                           zFract="0.24112488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.27653"
                           xFract="0.40193344"
                           y3="3.07718"
                           yFract="0.69559611"
                           z3="6.40974"
                           zFract="0.38063554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.46459"
                           xFract="0.36700024"
                           y3="4.05176"
                           yFract="0.9158996"
                           z3="16.81745"
                           zFract="0.99868625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7859"
                           xFract="0.04712326"
                           y3="3.51019"
                           yFract="0.7934775"
                           z3="1.99147"
                           zFract="0.11826131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11519"
                           xFract="0.77520026"
                           y3="1.4630"
                           yFract="0.3307116"
                           z3="12.6176"
                           zFract="0.74928266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63861"
                           xFract="0.49018904"
                           y3="3.23089"
                           yFract="0.73034231"
                           z3="14.77719"
                           zFract="0.8775276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.63424"
                           xFract="0.09145048"
                           y3="1.90765"
                           yFract="0.43122384"
                           z3="8.40398"
                           zFract="0.49906135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16334"
                           xFract="0.93158497"
                           y3="2.76323"
                           yFract="0.6246284"
                           z3="10.7287"
                           zFract="0.63711236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54459"
                           xFract="0.37729075"
                           y3="4.28137"
                           yFract="0.96780289"
                           z3="4.19369"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.07974"
                           xFract="0.87979549"
                           y3="0.71777"
                           yFract="0.16225269"
                           z3="6.1562"
                           zFract="0.36557934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40281"
                           xFract="0.87070437"
                           y3="1.80981"
                           yFract="0.40910801"
                           z3="16.8285"
                           zFract="0.99934245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95187"
                           xFract="0.51888702"
                           y3="1.21017"
                           yFract="0.27355917"
                           z3="2.16573"
                           zFract="0.12860956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51699"
                           xFract="0.32323587"
                           y3="3.75531"
                           yFract="0.84888711"
                           z3="12.71835"
                           zFract="0.75526559"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.42918"
                           xFract="0.03171259"
                           y3="1.02394"
                           yFract="0.23146138"
                           z3="14.67709"
                           zFract="0.87158327"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.63013"
                           xFract="0.6103056"
                           y3="4.30832"
                           yFract="0.97389519"
                           z3="8.5219"
                           zFract="0.5060639"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81407"
                           xFract="0.40733734"
                           y3="0.4619"
                           yFract="0.10441282"
                           z3="10.57243"
                           zFract="0.62783243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65382"
                           xFract="0.35558116"
                           y3="2.01359"
                           yFract="0.45517184"
                           z3="4.1161"
                           zFract="0.24443019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.85002"
                           xFract="0.90469687"
                           y3="3.06802"
                           yFract="0.69352606"
                           z3="6.3674"
                           zFract="0.37812123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06292"
                           xFract="0.86000062"
                           y3="4.03586"
                           yFract="0.91230597"
                           z3="16.68857"
                           zFract="0.99103285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83496"
                           xFract="0.54901493"
                           y3="3.41127"
                           yFract="0.77111723"
                           z3="1.84746"
                           zFract="0.10970943"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66218"
                           xFract="0.31765219"
                           y3="1.66353"
                           yFract="0.37604084"
                           z3="12.59987"
                           zFract="0.74822978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.68178"
                           xFract="0.04119743"
                           y3="3.27742"
                           yFract="0.7408599"
                           z3="14.78337"
                           zFract="0.87789459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86091"
                           xFract="0.57292467"
                           y3="1.84582"
                           yFract="0.41724773"
                           z3="8.53052"
                           zFract="0.50657579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58811"
                           xFract="0.43898433"
                           y3="2.86532"
                           yFract="0.64770526"
                           z3="10.54397"
                           zFract="0.62614236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.873">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86707"
                           xFract="0.82936274"
                           y3="4.10401"
                           yFract="0.92771122"
                           z3="4.12728"
                           zFract="0.2450941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60097"
                           xFract="0.42258112"
                           y3="0.96587"
                           yFract="0.21833511"
                           z3="6.33459"
                           zFract="0.37617284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71403"
                           xFract="0.33227047"
                           y3="1.70306"
                           yFract="0.3849766"
                           z3="0.05874"
                           zFract="0.00348821"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48355"
                           xFract="0.03973383"
                           y3="1.18908"
                           yFract="0.26879124"
                           z3="2.00721"
                           zFract="0.11919602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99939"
                           xFract="0.83082353"
                           y3="3.88775"
                           yFract="0.87882571"
                           z3="12.7098"
                           zFract="0.75475786"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90692"
                           xFract="0.49546082"
                           y3="1.08076"
                           yFract="0.24430605"
                           z3="14.71548"
                           zFract="0.87386302"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92572"
                           xFract="0.08330205"
                           y3="4.07246"
                           yFract="0.92057851"
                           z3="8.52077"
                           zFract="0.5059968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42642"
                           xFract="0.95825707"
                           y3="0.8115"
                           yFract="0.18344042"
                           z3="10.67508"
                           zFract="0.63392819"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12626"
                           xFract="0.84744859"
                           y3="2.08305"
                           yFract="0.47087381"
                           z3="4.06027"
                           zFract="0.24111478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.28146"
                           xFract="0.40180561"
                           y3="3.06751"
                           yFract="0.69341021"
                           z3="6.39529"
                           zFract="0.37977745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47144"
                           xFract="0.3656163"
                           y3="4.05138"
                           yFract="0.9158137"
                           z3="16.81477"
                           zFract="0.99852711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.78753"
                           xFract="0.04760551"
                           y3="3.51728"
                           yFract="0.79508019"
                           z3="2.00052"
                           zFract="0.11879874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12003"
                           xFract="0.77458236"
                           y3="1.44915"
                           yFract="0.32758082"
                           z3="12.62403"
                           zFract="0.7496645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63444"
                           xFract="0.48870247"
                           y3="3.22496"
                           yFract="0.72900184"
                           z3="14.78487"
                           zFract="0.87798367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.6259"
                           xFract="0.09341772"
                           y3="1.91061"
                           yFract="0.43189295"
                           z3="8.3812"
                           zFract="0.49770858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15905"
                           xFract="0.93093163"
                           y3="2.76488"
                           yFract="0.62500138"
                           z3="10.72335"
                           zFract="0.63679465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.54935"
                           xFract="0.37684492"
                           y3="4.28567"
                           yFract="0.9687749"
                           z3="4.1826"
                           zFract="0.24837922"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.09029"
                           xFract="0.88242141"
                           y3="0.72273"
                           yFract="0.1633739"
                           z3="6.16063"
                           zFract="0.36584241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40511"
                           xFract="0.87113428"
                           y3="1.80963"
                           yFract="0.40906733"
                           z3="16.82741"
                           zFract="0.99927772"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95226"
                           xFract="0.51748274"
                           y3="1.19707"
                           yFract="0.27059791"
                           z3="2.16907"
                           zFract="0.1288079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51218"
                           xFract="0.32626847"
                           y3="3.77381"
                           yFract="0.85306904"
                           z3="12.73006"
                           zFract="0.75596098"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.43456"
                           xFract="0.02835254"
                           y3="1.00353"
                           yFract="0.2268477"
                           z3="14.67405"
                           zFract="0.87140274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.63598"
                           xFract="0.61093204"
                           y3="4.30373"
                           yFract="0.97285762"
                           z3="8.5204"
                           zFract="0.50597483"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.81757"
                           xFract="0.40857973"
                           y3="0.46683"
                           yFract="0.10552725"
                           z3="10.57674"
                           zFract="0.62808838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65635"
                           xFract="0.35599959"
                           y3="2.01291"
                           yFract="0.45501813"
                           z3="4.11879"
                           zFract="0.24458993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.84403"
                           xFract="0.90436401"
                           y3="3.07545"
                           yFract="0.69520561"
                           z3="6.3711"
                           zFract="0.37834095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04995"
                           xFract="0.85644206"
                           y3="4.02684"
                           yFract="0.91026699"
                           z3="16.67994"
                           zFract="0.99052037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83499"
                           xFract="0.54929545"
                           y3="3.4137"
                           yFract="0.77166653"
                           z3="1.84507"
                           zFract="0.10956751"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6640"
                           xFract="0.31798927"
                           y3="1.66336"
                           yFract="0.37600241"
                           z3="12.61187"
                           zFract="0.74894239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.69176"
                           xFract="0.03879951"
                           y3="3.27349"
                           yFract="0.73997152"
                           z3="14.78742"
                           zFract="0.8781351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86179"
                           xFract="0.57361572"
                           y3="1.85041"
                           yFract="0.4182853"
                           z3="8.53141"
                           zFract="0.50662864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59078"
                           xFract="0.43957823"
                           y3="2.86595"
                           yFract="0.64784767"
                           z3="10.55291"
                           zFract="0.62667326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.874">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.86945"
                           xFract="0.82862721"
                           y3="4.09338"
                           yFract="0.92530831"
                           z3="4.13407"
                           zFract="0.24549732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61278"
                           xFract="0.42616803"
                           y3="0.97715"
                           yFract="0.22088496"
                           z3="6.32347"
                           zFract="0.37551249"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69942"
                           xFract="0.33022752"
                           y3="1.71029"
                           yFract="0.38661094"
                           z3="0.06131"
                           zFract="0.00364083"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47868"
                           xFract="0.04060243"
                           y3="1.18833"
                           yFract="0.2686217"
                           z3="2.00805"
                           zFract="0.1192459"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00717"
                           xFract="0.83267549"
                           y3="3.89066"
                           yFract="0.87948352"
                           z3="12.70165"
                           zFract="0.75427388"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90202"
                           xFract="0.49424839"
                           y3="1.07852"
                           yFract="0.24379969"
                           z3="14.71792"
                           zFract="0.87400791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92453"
                           xFract="0.08303431"
                           y3="4.06803"
                           yFract="0.91957711"
                           z3="8.51973"
                           zFract="0.50593504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42315"
                           xFract="0.95925692"
                           y3="0.82601"
                           yFract="0.18672041"
                           z3="10.67525"
                           zFract="0.63393829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12713"
                           xFract="0.84792747"
                           y3="2.08578"
                           yFract="0.47149093"
                           z3="4.06082"
                           zFract="0.24114745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.28605"
                           xFract="0.40159652"
                           y3="3.05771"
                           yFract="0.69119492"
                           z3="6.38036"
                           zFract="0.37889084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.47858"
                           xFract="0.36420498"
                           y3="4.05126"
                           yFract="0.91578657"
                           z3="16.81189"
                           zFract="0.99835608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7890"
                           xFract="0.04800153"
                           y3="3.52333"
                           yFract="0.79644779"
                           z3="2.00991"
                           zFract="0.11935635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12544"
                           xFract="0.7741823"
                           y3="1.43624"
                           yFract="0.32466251"
                           z3="12.63165"
                           zFract="0.75011701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63197"
                           xFract="0.48757355"
                           y3="3.21925"
                           yFract="0.72771109"
                           z3="14.79254"
                           zFract="0.87843914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.61759"
                           xFract="0.09544463"
                           y3="1.91415"
                           yFract="0.43269317"
                           z3="8.35859"
                           zFract="0.49636591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15382"
                           xFract="0.9302299"
                           y3="2.76773"
                           yFract="0.62564562"
                           z3="10.71677"
                           zFract="0.63640391"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.55473"
                           xFract="0.37616582"
                           y3="4.28898"
                           yFract="0.96952313"
                           z3="4.17174"
                           zFract="0.24773431"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.10103"
                           xFract="0.88525294"
                           y3="0.72918"
                           yFract="0.16483193"
                           z3="6.16593"
                           zFract="0.36615715"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40625"
                           xFract="0.87135067"
                           y3="1.80957"
                           yFract="0.40905376"
                           z3="16.82611"
                           zFract="0.99920052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95378"
                           xFract="0.51631663"
                           y3="1.18412"
                           yFract="0.26767057"
                           z3="2.17127"
                           zFract="0.12893854"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50837"
                           xFract="0.32906913"
                           y3="3.79199"
                           yFract="0.85717862"
                           z3="12.74126"
                           zFract="0.75662608"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.44172"
                           xFract="0.02464176"
                           y3="0.9831"
                           yFract="0.2222295"
                           z3="14.67124"
                           zFract="0.87123587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.64212"
                           xFract="0.61149205"
                           y3="4.29805"
                           yFract="0.97157366"
                           z3="8.51864"
                           zFract="0.50587031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82112"
                           xFract="0.40996302"
                           y3="0.47292"
                           yFract="0.10690389"
                           z3="10.58122"
                           zFract="0.62835442"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65793"
                           xFract="0.35618231"
                           y3="2.01179"
                           yFract="0.45476496"
                           z3="4.12189"
                           zFract="0.24477402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.83843"
                           xFract="0.90408603"
                           y3="3.08269"
                           yFract="0.69684221"
                           z3="6.37439"
                           zFract="0.37853632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03698"
                           xFract="0.85281343"
                           y3="4.0172"
                           yFract="0.90808787"
                           z3="16.6717"
                           zFract="0.99003105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83459"
                           xFract="0.54949745"
                           y3="3.41618"
                           yFract="0.77222713"
                           z3="1.84427"
                           zFract="0.10952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66614"
                           xFract="0.31833926"
                           y3="1.66275"
                           yFract="0.37586452"
                           z3="12.62404"
                           zFract="0.74966509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7034"
                           xFract="0.03597038"
                           y3="3.26862"
                           yFract="0.73887066"
                           z3="14.79108"
                           zFract="0.87835244"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.8627"
                           xFract="0.57448671"
                           y3="1.85654"
                           yFract="0.41967098"
                           z3="8.53258"
                           zFract="0.50669812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59428"
                           xFract="0.44037417"
                           y3="2.86693"
                           yFract="0.6480692"
                           z3="10.5614"
                           zFract="0.62717743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2s9;;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s24s26;s15s16s21s23s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.875">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87248"
                           xFract="0.82811499"
                           y3="4.0836"
                           yFract="0.92309754"
                           z3="4.14001"
                           zFract="0.24585006"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62413"
                           xFract="0.42955638"
                           y3="0.98747"
                           yFract="0.22321779"
                           z3="6.31219"
                           zFract="0.37484264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68606"
                           xFract="0.32851065"
                           y3="1.71824"
                           yFract="0.38840803"
                           z3="0.06264"
                           zFract="0.00371981"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.4751"
                           xFract="0.04124676"
                           y3="1.18783"
                           yFract="0.26850868"
                           z3="2.01015"
                           zFract="0.1193706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0153"
                           xFract="0.83446372"
                           y3="3.8924"
                           yFract="0.87987685"
                           z3="12.6935"
                           zFract="0.7537899"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89863"
                           xFract="0.49335305"
                           y3="1.07647"
                           yFract="0.24333629"
                           z3="14.72093"
                           zFract="0.87418666"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92347"
                           xFract="0.08279311"
                           y3="4.06406"
                           yFract="0.91867969"
                           z3="8.51895"
                           zFract="0.50588872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42021"
                           xFract="0.96011227"
                           y3="0.83867"
                           yFract="0.1895822"
                           z3="10.67423"
                           zFract="0.63387772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12948"
                           xFract="0.84863052"
                           y3="2.08793"
                           yFract="0.47197694"
                           z3="4.06211"
                           zFract="0.24122405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.29025"
                           xFract="0.40131674"
                           y3="3.04796"
                           yFract="0.68899094"
                           z3="6.36496"
                           zFract="0.37797633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.48606"
                           xFract="0.362761"
                           y3="4.05144"
                           yFract="0.91582726"
                           z3="16.80889"
                           zFract="0.99817793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79034"
                           xFract="0.04829077"
                           y3="3.52821"
                           yFract="0.79755092"
                           z3="2.01951"
                           zFract="0.11992644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13148"
                           xFract="0.77404797"
                           y3="1.42459"
                           yFract="0.32202903"
                           z3="12.64031"
                           zFract="0.75063127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63107"
                           xFract="0.48676782"
                           y3="3.21368"
                           yFract="0.72645199"
                           z3="14.8001"
                           zFract="0.87888809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.60936"
                           xFract="0.09751579"
                           y3="1.91822"
                           yFract="0.43361319"
                           z3="8.33632"
                           zFract="0.49504343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14769"
                           xFract="0.92948875"
                           y3="2.77179"
                           yFract="0.62656338"
                           z3="10.7091"
                           zFract="0.63594843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.56064"
                           xFract="0.37526316"
                           y3="4.29123"
                           yFract="0.97003174"
                           z3="4.16124"
                           zFract="0.24711078"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.11189"
                           xFract="0.88826619"
                           y3="0.73703"
                           yFract="0.16660642"
                           z3="6.17204"
                           zFract="0.36651998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40613"
                           xFract="0.8713317"
                           y3="1.80961"
                           yFract="0.4090628"
                           z3="16.82465"
                           zFract="0.99911382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95646"
                           xFract="0.51541942"
                           y3="1.17154"
                           yFract="0.26482686"
                           z3="2.17221"
                           zFract="0.12899436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50563"
                           xFract="0.33159251"
                           y3="3.80957"
                           yFract="0.86115258"
                           z3="12.75191"
                           zFract="0.75725852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.45066"
                           xFract="0.02059947"
                           y3="0.96282"
                           yFract="0.21764521"
                           z3="14.66871"
                           zFract="0.87108563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.64849"
                           xFract="0.6119852"
                           y3="4.29138"
                           yFract="0.97006591"
                           z3="8.51661"
                           zFract="0.50574976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82467"
                           xFract="0.41147176"
                           y3="0.48012"
                           yFract="0.10853145"
                           z3="10.5858"
                           zFract="0.62862639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65851"
                           xFract="0.35611615"
                           y3="2.0102"
                           yFract="0.45440554"
                           z3="4.12532"
                           zFract="0.24497771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.83333"
                           xFract="0.90388559"
                           y3="3.08975"
                           yFract="0.69843812"
                           z3="6.37724"
                           zFract="0.37870557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02412"
                           xFract="0.84914643"
                           y3="4.00703"
                           yFract="0.90578894"
                           z3="16.66399"
                           zFract="0.9895732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83376"
                           xFract="0.54961301"
                           y3="3.41864"
                           yFract="0.77278321"
                           z3="1.84508"
                           zFract="0.1095681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66857"
                           xFract="0.31870985"
                           y3="1.66182"
                           yFract="0.37565429"
                           z3="12.63631"
                           zFract="0.75039373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.71656"
                           xFract="0.03273291"
                           y3="3.26277"
                           yFract="0.73754826"
                           z3="14.79427"
                           zFract="0.87854188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86368"
                           xFract="0.57553077"
                           y3="1.86408"
                           yFract="0.4213754"
                           z3="8.53401"
                           zFract="0.50678304"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59857"
                           xFract="0.44136772"
                           y3="2.86829"
                           yFract="0.64837663"
                           z3="10.56943"
                           zFract="0.62765428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2;s6;s3s4s9;s5s14;s6s14;s7s10;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s16s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.876">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.87606"
                           xFract="0.82782008"
                           y3="4.07479"
                           yFract="0.92110605"
                           z3="4.14513"
                           zFract="0.24615411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63504"
                           xFract="0.43273652"
                           y3="0.99671"
                           yFract="0.2253065"
                           z3="6.30085"
                           zFract="0.37416923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67404"
                           xFract="0.32712506"
                           y3="1.7268"
                           yFract="0.39034301"
                           z3="0.06273"
                           zFract="0.00372515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47288"
                           xFract="0.04165197"
                           y3="1.18757"
                           yFract="0.26844991"
                           z3="2.01356"
                           zFract="0.1195731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02375"
                           xFract="0.83617218"
                           y3="3.89288"
                           yFract="0.87998535"
                           z3="12.68536"
                           zFract="0.75330652"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8967"
                           xFract="0.49276273"
                           y3="1.07459"
                           yFract="0.24291132"
                           z3="14.72457"
                           zFract="0.87440282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92246"
                           xFract="0.08260655"
                           y3="4.06066"
                           yFract="0.91791112"
                           z3="8.51847"
                           zFract="0.50586022"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41767"
                           xFract="0.96083456"
                           y3="0.84946"
                           yFract="0.19202127"
                           z3="10.67198"
                           zFract="0.6337441"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13331"
                           xFract="0.84954645"
                           y3="2.0894"
                           yFract="0.47230923"
                           z3="4.06412"
                           zFract="0.24134341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.29405"
                           xFract="0.40099143"
                           y3="3.0385"
                           yFract="0.68685251"
                           z3="6.34913"
                           zFract="0.37703628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.49393"
                           xFract="0.36127911"
                           y3="4.05196"
                           yFract="0.91594481"
                           z3="16.80582"
                           zFract="0.99799562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79157"
                           xFract="0.04845687"
                           y3="3.53181"
                           yFract="0.79836469"
                           z3="2.02923"
                           zFract="0.12050365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13816"
                           xFract="0.77421413"
                           y3="1.41449"
                           yFract="0.31974593"
                           z3="12.64987"
                           zFract="0.75119898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63157"
                           xFract="0.48624406"
                           y3="3.20818"
                           yFract="0.72520872"
                           z3="14.80741"
                           zFract="0.87932218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.60127"
                           xFract="0.09961266"
                           y3="1.92276"
                           yFract="0.43463946"
                           z3="8.31454"
                           zFract="0.49375005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14071"
                           xFract="0.92871343"
                           y3="2.77702"
                           yFract="0.62774562"
                           z3="10.7005"
                           zFract="0.63543773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5670"
                           xFract="0.37414581"
                           y3="4.29236"
                           yFract="0.97028717"
                           z3="4.1512"
                           zFract="0.24651457"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.12281"
                           xFract="0.89144152"
                           y3="0.74621"
                           yFract="0.16868156"
                           z3="6.17883"
                           zFract="0.3669232"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40468"
                           xFract="0.87105915"
                           y3="1.80971"
                           yFract="0.40908541"
                           z3="16.82307"
                           zFract="0.99901999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96032"
                           xFract="0.51481651"
                           y3="1.15952"
                           yFract="0.26210974"
                           z3="2.17183"
                           zFract="0.1289718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50399"
                           xFract="0.33380221"
                           y3="3.82628"
                           yFract="0.86492987"
                           z3="12.76199"
                           zFract="0.75785711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.4613"
                           xFract="0.01625716"
                           y3="0.94283"
                           yFract="0.21312647"
                           z3="14.66649"
                           zFract="0.8709538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.65503"
                           xFract="0.61240877"
                           y3="4.2838"
                           yFract="0.96835245"
                           z3="8.5143"
                           zFract="0.50561259"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82818"
                           xFract="0.41309022"
                           y3="0.48836"
                           yFract="0.1103941"
                           z3="10.59045"
                           zFract="0.62890253"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65809"
                           xFract="0.35579883"
                           y3="2.00812"
                           yFract="0.45393535"
                           z3="4.12897"
                           zFract="0.24519446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82881"
                           xFract="0.90377608"
                           y3="3.09661"
                           yFract="0.69998882"
                           z3="6.37963"
                           zFract="0.37884749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01145"
                           xFract="0.84546463"
                           y3="3.9964"
                           yFract="0.90338603"
                           z3="16.65699"
                           zFract="0.98915751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83252"
                           xFract="0.54964491"
                           y3="3.42107"
                           yFract="0.77333251"
                           z3="1.84751"
                           zFract="0.1097124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67125"
                           xFract="0.31910678"
                           y3="1.66069"
                           yFract="0.37539886"
                           z3="12.64861"
                           zFract="0.75112416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.73105"
                           xFract="0.0291198"
                           y3="3.2559"
                           yFract="0.7359953"
                           z3="14.79692"
                           zFract="0.87869924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86477"
                           xFract="0.57673878"
                           y3="1.87288"
                           yFract="0.42336464"
                           z3="8.53567"
                           zFract="0.50688162"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60358"
                           xFract="0.44255194"
                           y3="2.87009"
                           yFract="0.64878352"
                           z3="10.57702"
                           zFract="0.628105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s16s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.877">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88008"
                           xFract="0.8277345"
                           y3="4.06707"
                           yFract="0.91936094"
                           z3="4.14948"
                           zFract="0.24641243"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64555"
                           xFract="0.43570725"
                           y3="1.00479"
                           yFract="0.22713298"
                           z3="6.28949"
                           zFract="0.37349463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66341"
                           xFract="0.32606582"
                           y3="1.73584"
                           yFract="0.3923865"
                           z3="0.06156"
                           zFract="0.00365567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47203"
                           xFract="0.04182063"
                           y3="1.18759"
                           yFract="0.26845443"
                           z3="2.01824"
                           zFract="0.11985102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.03251"
                           xFract="0.83779101"
                           y3="3.89203"
                           yFract="0.87979321"
                           z3="12.67721"
                           zFract="0.75282254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89615"
                           xFract="0.49245727"
                           y3="1.07284"
                           yFract="0.24251573"
                           z3="14.72888"
                           zFract="0.87465876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92144"
                           xFract="0.08249428"
                           y3="4.0579"
                           yFract="0.91728723"
                           z3="8.51833"
                           zFract="0.5058519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41554"
                           xFract="0.96142351"
                           y3="0.85836"
                           yFract="0.19403312"
                           z3="10.6685"
                           zFract="0.63353745"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13864"
                           xFract="0.85066786"
                           y3="2.09009"
                           yFract="0.47246521"
                           z3="4.06687"
                           zFract="0.24150672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.29744"
                           xFract="0.4006401"
                           y3="3.02952"
                           yFract="0.68482258"
                           z3="6.33288"
                           zFract="0.3760713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.50223"
                           xFract="0.35975485"
                           y3="4.05285"
                           yFract="0.91614599"
                           z3="16.80277"
                           zFract="0.9978145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79275"
                           xFract="0.04847679"
                           y3="3.53403"
                           yFract="0.79886652"
                           z3="2.03894"
                           zFract="0.12108027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14556"
                           xFract="0.77473033"
                           y3="1.40624"
                           yFract="0.31788102"
                           z3="12.66016"
                           zFract="0.75181004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6333"
                           xFract="0.48596222"
                           y3="3.20269"
                           yFract="0.72396771"
                           z3="14.81437"
                           zFract="0.87973549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.59338"
                           xFract="0.10171898"
                           y3="1.92773"
                           yFract="0.43576293"
                           z3="8.29341"
                           zFract="0.49249527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13297"
                           xFract="0.92791818"
                           y3="2.78339"
                           yFract="0.62918556"
                           z3="10.6911"
                           zFract="0.63487952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57371"
                           xFract="0.37282884"
                           y3="4.29233"
                           yFract="0.97028039"
                           z3="4.14173"
                           zFract="0.2459522"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.13373"
                           xFract="0.8947536"
                           y3="0.7566"
                           yFract="0.17103022"
                           z3="6.18618"
                           zFract="0.36735967"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.40185"
                           xFract="0.87051756"
                           y3="1.80982"
                           yFract="0.40911027"
                           z3="16.82143"
                           zFract="0.9989226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96536"
                           xFract="0.5145305"
                           y3="1.14826"
                           yFract="0.25956442"
                           z3="2.17007"
                           zFract="0.12886728"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50348"
                           xFract="0.33566411"
                           y3="3.84187"
                           yFract="0.86845399"
                           z3="12.77151"
                           zFract="0.75842244"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.47355"
                           xFract="0.0116494"
                           y3="0.92328"
                           yFract="0.20870719"
                           z3="14.66461"
                           zFract="0.87084216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.66168"
                           xFract="0.61276684"
                           y3="4.27545"
                           yFract="0.96646494"
                           z3="8.51172"
                           zFract="0.50545938"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83164"
                           xFract="0.41480853"
                           y3="0.49757"
                           yFract="0.11247602"
                           z3="10.59513"
                           zFract="0.62918045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65667"
                           xFract="0.35522811"
                           y3="2.00553"
                           yFract="0.45334988"
                           z3="4.13275"
                           zFract="0.24541893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82496"
                           xFract="0.90377853"
                           y3="3.1033"
                           yFract="0.7015011"
                           z3="6.38154"
                           zFract="0.37896092"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99906"
                           xFract="0.84179809"
                           y3="3.98542"
                           yFract="0.900904"
                           z3="16.65086"
                           zFract="0.98879349"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.83088"
                           xFract="0.54958946"
                           y3="3.42342"
                           yFract="0.77386373"
                           z3="1.85154"
                           zFract="0.10995172"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67415"
                           xFract="0.31953774"
                           y3="1.65948"
                           yFract="0.37512534"
                           z3="12.66084"
                           zFract="0.75185042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.74669"
                           xFract="0.02516288"
                           y3="3.24798"
                           yFract="0.73420498"
                           z3="14.79893"
                           zFract="0.87881861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86603"
                           xFract="0.57810552"
                           y3="1.88279"
                           yFract="0.42560479"
                           z3="8.53753"
                           zFract="0.50699207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60924"
                           xFract="0.44391654"
                           y3="2.87236"
                           yFract="0.64929666"
                           z3="10.58419"
                           zFract="0.62853079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.878">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88444"
                           xFract="0.82784772"
                           y3="4.06052"
                           yFract="0.91788032"
                           z3="4.15313"
                           zFract="0.24662918"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65569"
                           xFract="0.43846314"
                           y3="1.01161"
                           yFract="0.22867465"
                           z3="6.27822"
                           zFract="0.37282537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65419"
                           xFract="0.32531992"
                           y3="1.74521"
                           yFract="0.39450459"
                           z3="0.05919"
                           zFract="0.00351493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47255"
                           xFract="0.04175048"
                           y3="1.18787"
                           yFract="0.26851772"
                           z3="2.02416"
                           zFract="0.12020257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.04153"
                           xFract="0.83930589"
                           y3="3.88981"
                           yFract="0.87929138"
                           z3="12.66907"
                           zFract="0.75233915"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89688"
                           xFract="0.49241256"
                           y3="1.07118"
                           yFract="0.24214049"
                           z3="14.73392"
                           zFract="0.87495806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.92032"
                           xFract="0.08248861"
                           y3="4.05591"
                           yFract="0.91683739"
                           z3="8.51853"
                           zFract="0.50586378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41386"
                           xFract="0.96189145"
                           y3="0.86541"
                           yFract="0.19562677"
                           z3="10.66378"
                           zFract="0.63325715"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1454"
                           xFract="0.85197201"
                           y3="2.08992"
                           yFract="0.47242678"
                           z3="4.07034"
                           zFract="0.24171278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30042"
                           xFract="0.40028763"
                           y3="3.02124"
                           yFract="0.68295089"
                           z3="6.31627"
                           zFract="0.37508493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.5110"
                           xFract="0.35818041"
                           y3="4.05411"
                           yFract="0.91643081"
                           z3="16.7998"
                           zFract="0.99763813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79391"
                           xFract="0.04833673"
                           y3="3.5348"
                           yFract="0.79904058"
                           z3="2.04852"
                           zFract="0.12164917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1537"
                           xFract="0.77562988"
                           y3="1.4001"
                           yFract="0.31649308"
                           z3="12.67103"
                           zFract="0.75245554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63602"
                           xFract="0.48586742"
                           y3="3.19714"
                           yFract="0.72271313"
                           z3="14.82082"
                           zFract="0.88011852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.58573"
                           xFract="0.10382239"
                           y3="1.93309"
                           yFract="0.43697456"
                           z3="8.27311"
                           zFract="0.49128978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12457"
                           xFract="0.92711466"
                           y3="2.79083"
                           yFract="0.63086737"
                           z3="10.68106"
                           zFract="0.63428331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58069"
                           xFract="0.37132451"
                           y3="4.29111"
                           yFract="0.97000461"
                           z3="4.13294"
                           zFract="0.24543022"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.14459"
                           xFract="0.89817487"
                           y3="0.76806"
                           yFract="0.17362076"
                           z3="6.19393"
                           zFract="0.3678199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.3976"
                           xFract="0.869698"
                           y3="1.80993"
                           yFract="0.40913514"
                           z3="16.81978"
                           zFract="0.99882462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97154"
                           xFract="0.51457165"
                           y3="1.13792"
                           yFract="0.25722707"
                           z3="2.16686"
                           zFract="0.12867666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50412"
                           xFract="0.33714604"
                           y3="3.85609"
                           yFract="0.87166842"
                           z3="12.78046"
                           zFract="0.75895393"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.48729"
                           xFract="0.00681664"
                           y3="0.90432"
                           yFract="0.20442128"
                           z3="14.6631"
                           zFract="0.87075249"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.66838"
                           xFract="0.61305898"
                           y3="4.26643"
                           yFract="0.96442597"
                           z3="8.50885"
                           zFract="0.50528894"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83502"
                           xFract="0.41661403"
                           y3="0.50769"
                           yFract="0.11476365"
                           z3="10.59979"
                           zFract="0.62945718"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65429"
                           xFract="0.35440842"
                           y3="2.0024"
                           yFract="0.45264235"
                           z3="4.13653"
                           zFract="0.2456434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82185"
                           xFract="0.90390662"
                           y3="3.10982"
                           yFract="0.70297494"
                           z3="6.38295"
                           zFract="0.37904465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98703"
                           xFract="0.8381749"
                           y3="3.9742"
                           yFract="0.89836772"
                           z3="16.64578"
                           zFract="0.98849182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82886"
                           xFract="0.54944607"
                           y3="3.42565"
                           yFract="0.77436782"
                           z3="1.85714"
                           zFract="0.11028427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67721"
                           xFract="0.32000002"
                           y3="1.65827"
                           yFract="0.37485182"
                           z3="12.67295"
                           zFract="0.75256956"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.76325"
                           xFract="0.02090831"
                           y3="3.23902"
                           yFract="0.73217957"
                           z3="14.80025"
                           zFract="0.87889699"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86748"
                           xFract="0.5796157"
                           y3="1.89364"
                           yFract="0.42805743"
                           z3="8.53952"
                           zFract="0.50711025"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61545"
                           xFract="0.44544532"
                           y3="2.87513"
                           yFract="0.64992282"
                           z3="10.59095"
                           zFract="0.62893222"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a20" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.879">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.88903"
                           xFract="0.82814611"
                           y3="4.05521"
                           yFract="0.91667999"
                           z3="4.15613"
                           zFract="0.24680733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6655"
                           xFract="0.44100523"
                           y3="1.01711"
                           yFract="0.22991792"
                           z3="6.26709"
                           zFract="0.37216443"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64638"
                           xFract="0.32487265"
                           y3="1.75478"
                           yFract="0.39666788"
                           z3="0.05569"
                           zFract="0.00330709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47439"
                           xFract="0.0414547"
                           y3="1.18844"
                           yFract="0.26864657"
                           z3="2.03126"
                           zFract="0.1206242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05075"
                           xFract="0.84070169"
                           y3="3.88619"
                           yFract="0.87847308"
                           z3="12.66094"
                           zFract="0.75185636"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89877"
                           xFract="0.49259832"
                           y3="1.06955"
                           yFract="0.24177203"
                           z3="14.73971"
                           zFract="0.87530189"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.91904"
                           xFract="0.08261034"
                           y3="4.05477"
                           yFract="0.91657969"
                           z3="8.51909"
                           zFract="0.50589703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41262"
                           xFract="0.96224095"
                           y3="0.87065"
                           yFract="0.19681127"
                           z3="10.65786"
                           zFract="0.6329056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15355"
                           xFract="0.85344204"
                           y3="2.08881"
                           yFract="0.47217586"
                           z3="4.07452"
                           zFract="0.24196101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30297"
                           xFract="0.39995384"
                           y3="3.01387"
                           yFract="0.6812849"
                           z3="6.29935"
                           zFract="0.37408015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.52028"
                           xFract="0.35654794"
                           y3="4.05574"
                           yFract="0.91679927"
                           z3="16.79698"
                           zFract="0.99747067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79509"
                           xFract="0.04802322"
                           y3="3.53407"
                           yFract="0.79887557"
                           z3="2.05787"
                           zFract="0.12220441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16265"
                           xFract="0.77694909"
                           y3="1.39627"
                           yFract="0.31562731"
                           z3="12.6823"
                           zFract="0.7531248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63952"
                           xFract="0.48591174"
                           y3="3.19147"
                           yFract="0.72143143"
                           z3="14.82663"
                           zFract="0.88046354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57837"
                           xFract="0.10590859"
                           y3="1.9388"
                           yFract="0.4382653"
                           z3="8.25383"
                           zFract="0.49014485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11563"
                           xFract="0.92631959"
                           y3="2.79928"
                           yFract="0.63277749"
                           z3="10.67048"
                           zFract="0.63365503"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58784"
                           xFract="0.36965127"
                           y3="4.28869"
                           yFract="0.96945756"
                           z3="4.12493"
                           zFract="0.24495455"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.15531"
                           xFract="0.90167159"
                           y3="0.78043"
                           yFract="0.17641699"
                           z3="6.20193"
                           zFract="0.36829497"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.39194"
                           xFract="0.86859449"
                           y3="1.80997"
                           yFract="0.40914418"
                           z3="16.81817"
                           zFract="0.99872901"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97884"
                           xFract="0.51495751"
                           y3="1.12869"
                           yFract="0.25514063"
                           z3="2.16218"
                           zFract="0.12839874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50591"
                           xFract="0.33822539"
                           y3="3.86874"
                           yFract="0.87452795"
                           z3="12.78884"
                           zFract="0.75945157"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.50237"
                           xFract="0.00180406"
                           y3="0.88609"
                           yFract="0.20030039"
                           z3="14.66201"
                           zFract="0.87068776"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.67507"
                           xFract="0.61328926"
                           y3="4.25688"
                           yFract="0.9622672"
                           z3="8.50569"
                           zFract="0.50510129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83831"
                           xFract="0.41849459"
                           y3="0.51863"
                           yFract="0.11723663"
                           z3="10.60439"
                           zFract="0.62973034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6510"
                           xFract="0.35334842"
                           y3="1.99872"
                           yFract="0.45181048"
                           z3="4.14019"
                           zFract="0.24586075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.81954"
                           xFract="0.90417325"
                           y3="3.11618"
                           yFract="0.70441262"
                           z3="6.38386"
                           zFract="0.37909869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.97542"
                           xFract="0.83461811"
                           y3="3.96284"
                           yFract="0.89579979"
                           z3="16.64193"
                           zFract="0.98826319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82646"
                           xFract="0.54920906"
                           y3="3.42771"
                           yFract="0.77483348"
                           z3="1.86429"
                           zFract="0.11070886"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68041"
                           xFract="0.32050214"
                           y3="1.65717"
                           yFract="0.37460317"
                           z3="12.68485"
                           zFract="0.75327623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.7805"
                           xFract="0.01640112"
                           y3="3.22902"
                           yFract="0.72991907"
                           z3="14.8008"
                           zFract="0.87892965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.86916"
                           xFract="0.58125794"
                           y3="1.90526"
                           yFract="0.43068413"
                           z3="8.54161"
                           zFract="0.50723436"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.6221"
                           xFract="0.44711901"
                           y3="2.87842"
                           yFract="0.65066652"
                           z3="10.59734"
                           zFract="0.62931168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;;s6s8;s5s6s11;s7s10;s5s8s13;s1s10s12;s2;s6;s3s4s9;s5s14;s6s14;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20;s5s6s13s14s21s22s24;s11s14s21s22;s2s15s16s23s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.880">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89374"
                           xFract="0.82861381"
                           y3="4.05119"
                           yFract="0.91577127"
                           z3="4.15856"
                           zFract="0.24695163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67502"
                           xFract="0.44333458"
                           y3="1.02123"
                           yFract="0.23084925"
                           z3="6.25619"
                           zFract="0.37151714"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63994"
                           xFract="0.32470261"
                           y3="1.76443"
                           yFract="0.39884926"
                           z3="0.05115"
                           zFract="0.00303749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.47749"
                           xFract="0.04094503"
                           y3="1.1893"
                           yFract="0.26884097"
                           z3="2.03942"
                           zFract="0.12110877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06013"
                           xFract="0.84197171"
                           y3="3.88118"
                           yFract="0.87734058"
                           z3="12.65282"
                           zFract="0.75137416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90169"
                           xFract="0.49298007"
                           y3="1.06787"
                           yFract="0.24139226"
                           z3="14.74626"
                           zFract="0.87569086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.91752"
                           xFract="0.08288643"
                           y3="4.05458"
                           yFract="0.91653674"
                           z3="8.52001"
                           zFract="0.50595167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41182"
                           xFract="0.96248332"
                           y3="0.87418"
                           yFract="0.19760922"
                           z3="10.65077"
                           zFract="0.63248457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16299"
                           xFract="0.85504819"
                           y3="2.08667"
                           yFract="0.47169212"
                           z3="4.07942"
                           zFract="0.24225199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30513"
                           xFract="0.39966802"
                           y3="3.0076"
                           yFract="0.67986757"
                           z3="6.28219"
                           zFract="0.37306112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.53009"
                           xFract="0.35485128"
                           y3="4.05772"
                           yFract="0.91724684"
                           z3="16.79437"
                           zFract="0.99731567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79635"
                           xFract="0.04751886"
                           y3="3.53179"
                           yFract="0.79836017"
                           z3="2.06688"
                           zFract="0.12273945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17243"
                           xFract="0.77871222"
                           y3="1.39493"
                           yFract="0.3153244"
                           z3="12.69378"
                           zFract="0.75380653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64356"
                           xFract="0.4860403"
                           y3="3.18561"
                           yFract="0.72010678"
                           z3="14.83167"
                           zFract="0.88076284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57134"
                           xFract="0.10796862"
                           y3="1.94485"
                           yFract="0.43963291"
                           z3="8.23576"
                           zFract="0.48907179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10632"
                           xFract="0.92555267"
                           y3="2.80862"
                           yFract="0.63488879"
                           z3="10.65948"
                           zFract="0.6330018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59506"
                           xFract="0.3678287"
                           y3="4.28507"
                           yFract="0.96863926"
                           z3="4.11775"
                           zFract="0.24452817"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.16584"
                           xFract="0.90521362"
                           y3="0.79353"
                           yFract="0.17937825"
                           z3="6.2100"
                           zFract="0.3687742"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.38488"
                           xFract="0.86720448"
                           y3="1.8099"
                           yFract="0.40912835"
                           z3="16.81668"
                           zFract="0.99864053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98719"
                           xFract="0.51568795"
                           y3="1.12069"
                           yFract="0.25333223"
                           z3="2.15604"
                           zFract="0.12803413"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50884"
                           xFract="0.33888377"
                           y3="3.87964"
                           yFract="0.87699189"
                           z3="12.79665"
                           zFract="0.75991535"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58953"
                           xFract="0.9966567"
                           y3="0.86873"
                           yFract="0.19637729"
                           z3="14.66134"
                           zFract="0.87064797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.68168"
                           xFract="0.61345753"
                           y3="4.24692"
                           yFract="0.96001574"
                           z3="8.50224"
                           zFract="0.50489642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8415"
                           xFract="0.42044034"
                           y3="0.53032"
                           yFract="0.11987916"
                           z3="10.60892"
                           zFract="0.62999935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64689"
                           xFract="0.35206121"
                           y3="1.99445"
                           yFract="0.45084525"
                           z3="4.14359"
                           zFract="0.24606265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.81807"
                           xFract="0.90458849"
                           y3="3.1224"
                           yFract="0.70581865"
                           z3="6.38426"
                           zFract="0.37912244"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96433"
                           xFract="0.83116424"
                           y3="3.95149"
                           yFract="0.89323412"
                           z3="16.63949"
                           zFract="0.98811829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82368"
                           xFract="0.54887393"
                           y3="3.42956"
                           yFract="0.77525167"
                           z3="1.87291"
                           zFract="0.11122075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68369"
                           xFract="0.32103801"
                           y3="1.65623"
                           yFract="0.37439068"
                           z3="12.69648"
                           zFract="0.75396687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.79824"
                           xFract="0.01168271"
                           y3="3.2180"
                           yFract="0.72742799"
                           z3="14.80054"
                           zFract="0.87891421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.87111"
                           xFract="0.58302198"
                           y3="1.91749"
                           yFract="0.43344872"
                           z3="8.54374"
                           zFract="0.50736085"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62907"
                           xFract="0.44891524"
                           y3="2.88224"
                           yFract="0.65153003"
                           z3="10.60339"
                           zFract="0.62967096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20;s5s6s13s14s21s24;s11s14s21;s2s15s16s23s24s26;s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.881">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89849"
                           xFract="0.82923626"
                           y3="4.04847"
                           yFract="0.91515642"
                           z3="4.16048"
                           zFract="0.24706565"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68429"
                           xFract="0.44545448"
                           y3="1.02393"
                           yFract="0.23145959"
                           z3="6.2456"
                           zFract="0.37088827"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63478"
                           xFract="0.32477525"
                           y3="1.77401"
                           yFract="0.40101482"
                           z3="0.04571"
                           zFract="0.00271444"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48176"
                           xFract="0.04023796"
                           y3="1.19044"
                           yFract="0.26909867"
                           z3="2.04852"
                           zFract="0.12164917"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.06958"
                           xFract="0.84310285"
                           y3="3.87482"
                           yFract="0.8759029"
                           z3="12.64473"
                           zFract="0.75089375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90549"
                           xFract="0.49352166"
                           y3="1.06608"
                           yFract="0.24098764"
                           z3="14.75358"
                           zFract="0.87612555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.9157"
                           xFract="0.0833388"
                           y3="4.05543"
                           yFract="0.91672888"
                           z3="8.52126"
                           zFract="0.5060259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41144"
                           xFract="0.96262368"
                           y3="0.87608"
                           yFract="0.19803872"
                           z3="10.64256"
                           zFract="0.63199703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17361"
                           xFract="0.85676327"
                           y3="2.08345"
                           yFract="0.47096424"
                           z3="4.0850"
                           zFract="0.24258335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30692"
                           xFract="0.39945784"
                           y3="3.00264"
                           yFract="0.67874636"
                           z3="6.26486"
                           zFract="0.372032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.54043"
                           xFract="0.35308929"
                           y3="4.06004"
                           yFract="0.91777128"
                           z3="16.79202"
                           zFract="0.99717612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.7977"
                           xFract="0.04682508"
                           y3="3.52799"
                           yFract="0.79750118"
                           z3="2.07544"
                           zFract="0.12324778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18305"
                           xFract="0.78093026"
                           y3="1.39616"
                           yFract="0.31560245"
                           z3="12.70529"
                           zFract="0.75449004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64788"
                           xFract="0.48619881"
                           y3="3.17953"
                           yFract="0.71873239"
                           z3="14.83579"
                           zFract="0.8810075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56469"
                           xFract="0.10999043"
                           y3="1.95122"
                           yFract="0.44107285"
                           z3="8.21912"
                           zFract="0.48808364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09681"
                           xFract="0.92483589"
                           y3="2.81875"
                           yFract="0.63717867"
                           z3="10.64818"
                           zFract="0.63233076"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60226"
                           xFract="0.36587893"
                           y3="4.28029"
                           yFract="0.96755874"
                           z3="4.11149"
                           zFract="0.24415643"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.17611"
                           xFract="0.90876692"
                           y3="0.80718"
                           yFract="0.18246383"
                           z3="6.21795"
                           zFract="0.3692463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.37648"
                           xFract="0.86553632"
                           y3="1.80969"
                           yFract="0.40908088"
                           z3="16.81537"
                           zFract="0.99856274"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99651"
                           xFract="0.51676086"
                           y3="1.11404"
                           yFract="0.25182901"
                           z3="2.14847"
                           zFract="0.12758459"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51284"
                           xFract="0.3391202"
                           y3="3.88866"
                           yFract="0.87903086"
                           z3="12.80388"
                           zFract="0.7603447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57226"
                           xFract="0.99142449"
                           y3="0.85235"
                           yFract="0.19267459"
                           z3="14.66115"
                           zFract="0.87063669"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.68814"
                           xFract="0.61356819"
                           y3="4.23671"
                           yFract="0.95770777"
                           z3="8.49848"
                           zFract="0.50467313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84459"
                           xFract="0.42244112"
                           y3="0.54267"
                           yFract="0.12267087"
                           z3="10.61335"
                           zFract="0.63026242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64207"
                           xFract="0.35056945"
                           y3="1.9896"
                           yFract="0.44974891"
                           z3="4.1466"
                           zFract="0.2462414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.81746"
                           xFract="0.90515626"
                           y3="3.12848"
                           yFract="0.70719303"
                           z3="6.38415"
                           zFract="0.37911591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.95382"
                           xFract="0.82783974"
                           y3="3.94028"
                           yFract="0.8907001"
                           z3="16.63864"
                           zFract="0.98806781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.82054"
                           xFract="0.54843781"
                           y3="3.43114"
                           yFract="0.77560883"
                           z3="1.88294"
                           zFract="0.11181638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68701"
                           xFract="0.3216077"
                           y3="1.65552"
                           yFract="0.37423018"
                           z3="12.70777"
                           zFract="0.75463731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.81621"
                           xFract="0.00681191"
                           y3="3.20603"
                           yFract="0.72472217"
                           z3="14.79942"
                           zFract="0.8788477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.87335"
                           xFract="0.58489139"
                           y3="1.93015"
                           yFract="0.43631051"
                           z3="8.54583"
                           zFract="0.50748496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63621"
                           xFract="0.45080579"
                           y3="2.8866"
                           yFract="0.65251561"
                           z3="10.60913"
                           zFract="0.63001182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s11s14s21;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.882">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90319"
                           xFract="0.82999586"
                           y3="4.04705"
                           yFract="0.91483543"
                           z3="4.16197"
                           zFract="0.24715413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69332"
                           xFract="0.44736691"
                           y3="1.02521"
                           yFract="0.23174893"
                           z3="6.23541"
                           zFract="0.37028314"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63081"
                           xFract="0.32505598"
                           y3="1.78337"
                           yFract="0.40313064"
                           z3="0.03952"
                           zFract="0.00234685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.48708"
                           xFract="0.03935699"
                           y3="1.19186"
                           yFract="0.26941966"
                           z3="2.05842"
                           zFract="0.12223707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07901"
                           xFract="0.84408653"
                           y3="3.86719"
                           yFract="0.87417814"
                           z3="12.63669"
                           zFract="0.7504163"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91001"
                           xFract="0.49418047"
                           y3="1.06408"
                           yFract="0.24053554"
                           z3="14.76163"
                           zFract="0.87660359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.91351"
                           xFract="0.08399244"
                           y3="4.05742"
                           yFract="0.91717872"
                           z3="8.52281"
                           zFract="0.50611794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41146"
                           xFract="0.96267393"
                           y3="0.87649"
                           yFract="0.1981314"
                           z3="10.6333"
                           zFract="0.63144713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18527"
                           xFract="0.85855536"
                           y3="2.07911"
                           yFract="0.46998319"
                           z3="4.09125"
                           zFract="0.2429545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30837"
                           xFract="0.39934837"
                           y3="2.99916"
                           yFract="0.67795971"
                           z3="6.24746"
                           zFract="0.37099872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.55129"
                           xFract="0.35125489"
                           y3="4.06262"
                           yFract="0.91835448"
                           z3="16.78999"
                           zFract="0.99705557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.79919"
                           xFract="0.04593323"
                           y3="3.52268"
                           yFract="0.79630086"
                           z3="2.08344"
                           zFract="0.12372285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19448"
                           xFract="0.78360074"
                           y3="1.39999"
                           yFract="0.31646822"
                           z3="12.71663"
                           zFract="0.75516345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65223"
                           xFract="0.48633268"
                           y3="3.17318"
                           yFract="0.71729698"
                           z3="14.83887"
                           zFract="0.8811904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.55845"
                           xFract="0.11196814"
                           y3="1.95791"
                           yFract="0.44258512"
                           z3="8.2041"
                           zFract="0.48719169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08729"
                           xFract="0.92419175"
                           y3="2.82954"
                           yFract="0.63961775"
                           z3="10.63669"
                           zFract="0.63164844"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60934"
                           xFract="0.36382607"
                           y3="4.27439"
                           yFract="0.96622505"
                           z3="4.10617"
                           zFract="0.24384051"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.18605"
                           xFract="0.91229178"
                           y3="0.82115"
                           yFract="0.18562175"
                           z3="6.22558"
                           zFract="0.3696994"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.36684"
                           xFract="0.86360393"
                           y3="1.80929"
                           yFract="0.40899046"
                           z3="16.8143"
                           zFract="0.9984992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00668"
                           xFract="0.51816293"
                           y3="1.10883"
                           yFract="0.25065129"
                           z3="2.13952"
                           zFract="0.1270531"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51785"
                           xFract="0.33894076"
                           y3="3.89575"
                           yFract="0.88063355"
                           z3="12.81052"
                           zFract="0.76073901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55419"
                           xFract="0.98616112"
                           y3="0.83708"
                           yFract="0.18922281"
                           z3="14.66147"
                           zFract="0.87065569"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.69439"
                           xFract="0.61362304"
                           y3="4.22637"
                           yFract="0.95537042"
                           z3="8.49442"
                           zFract="0.50443203"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84758"
                           xFract="0.42448787"
                           y3="0.5556"
                           yFract="0.1255937"
                           z3="10.61766"
                           zFract="0.63051837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63666"
                           xFract="0.34889212"
                           y3="1.98413"
                           yFract="0.44851241"
                           z3="4.14909"
                           zFract="0.24638927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.81774"
                           xFract="0.90588358"
                           y3="3.13443"
                           yFract="0.70853803"
                           z3="6.38355"
                           zFract="0.37908028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.94398"
                           xFract="0.82467805"
                           y3="3.92935"
                           yFract="0.88822937"
                           z3="16.63951"
                           zFract="0.98811948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.81704"
                           xFract="0.54789505"
                           y3="3.4324"
                           yFract="0.77589366"
                           z3="1.89429"
                           zFract="0.11249038"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69034"
                           xFract="0.32220873"
                           y3="1.65507"
                           yFract="0.37412846"
                           z3="12.71868"
                           zFract="0.75528519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-1.83422"
                           xFract="0.00183381"
                           y3="3.19318"
                           yFract="0.72181743"
                           z3="14.79741"
                           zFract="0.87872834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.87591"
                           xFract="0.58685283"
                           y3="1.94307"
                           yFract="0.43923108"
                           z3="8.54783"
                           zFract="0.50760373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64338"
                           xFract="0.45276099"
                           y3="2.89148"
                           yFract="0.65361874"
                           z3="10.61459"
                           zFract="0.63033606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a30" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s11s14s21;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.883">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90774"
                           xFract="0.83086737"
                           y3="4.04688"
                           yFract="0.914797"
                           z3="4.16309"
                           zFract="0.24722064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70213"
                           xFract="0.44907465"
                           y3="1.02506"
                           yFract="0.23171503"
                           z3="6.22571"
                           zFract="0.36970712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62791"
                           xFract="0.32550661"
                           y3="1.79238"
                           yFract="0.40516735"
                           z3="0.03276"
                           zFract="0.00194542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.49332"
                           xFract="0.0383253"
                           y3="1.19354"
                           yFract="0.26979942"
                           z3="2.06895"
                           zFract="0.12286238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08831"
                           xFract="0.84491365"
                           y3="3.8584"
                           yFract="0.87219117"
                           z3="12.62873"
                           zFract="0.7499436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9151"
                           xFract="0.49491696"
                           y3="1.06178"
                           yFract="0.24001562"
                           z3="14.77036"
                           zFract="0.87712201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.91087"
                           xFract="0.08487094"
                           y3="4.06062"
                           yFract="0.91790208"
                           z3="8.52463"
                           zFract="0.50622602"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41185"
                           xFract="0.96264065"
                           y3="0.87552"
                           yFract="0.19791213"
                           z3="10.62306"
                           zFract="0.63083904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19779"
                           xFract="0.86038582"
                           y3="2.07362"
                           yFract="0.46874218"
                           z3="4.09816"
                           zFract="0.24336484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.30952"
                           xFract="0.3993644"
                           y3="2.99731"
                           yFract="0.67754152"
                           z3="6.23008"
                           zFract="0.36996663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.56268"
                           xFract="0.34934047"
                           y3="4.06541"
                           yFract="0.91898516"
                           z3="16.78833"
                           zFract="0.99695699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80084"
                           xFract="0.04484729"
                           y3="3.51593"
                           yFract="0.79477502"
                           z3="2.09079"
                           zFract="0.12415932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20668"
                           xFract="0.7867113"
                           y3="1.40638"
                           yFract="0.31791268"
                           z3="12.72763"
                           zFract="0.75581667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6564"
                           xFract="0.48639853"
                           y3="3.16654"
                           yFract="0.71579601"
                           z3="14.84078"
                           zFract="0.88130382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.55263"
                           xFract="0.11390206"
                           y3="1.96494"
                           yFract="0.44417425"
                           z3="8.19093"
                           zFract="0.4864096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07796"
                           xFract="0.92364471"
                           y3="2.84086"
                           yFract="0.64217663"
                           z3="10.62511"
                           zFract="0.63096078"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61621"
                           xFract="0.36169903"
                           y3="4.26747"
                           yFract="0.96466078"
                           z3="4.1018"
                           zFract="0.243581"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.19559"
                           xFract="0.91574964"
                           y3="0.83522"
                           yFract="0.18880227"
                           z3="6.2327"
                           zFract="0.37012221"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.35604"
                           xFract="0.8614196"
                           y3="1.80867"
                           yFract="0.40885031"
                           z3="16.81353"
                           zFract="0.99845347"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01757"
                           xFract="0.51987435"
                           y3="1.10511"
                           yFract="0.24981039"
                           z3="2.12928"
                           zFract="0.12644501"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52376"
                           xFract="0.33836361"
                           y3="3.90088"
                           yFract="0.88179319"
                           z3="12.81657"
                           zFract="0.76109828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53557"
                           xFract="0.98092459"
                           y3="0.8230"
                           yFract="0.18604002"
                           z3="14.66232"
                           zFract="0.87070617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.70038"
                           xFract="0.61363264"
                           y3="4.21608"
                           yFract="0.95304437"
                           z3="8.49004"
                           zFract="0.50417193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85049"
                           xFract="0.42657434"
                           y3="0.56902"
                           yFract="0.12862729"
                           z3="10.62184"
                           zFract="0.63076659"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63081"
                           xFract="0.34706083"
                           y3="1.97806"
                           yFract="0.44714029"
                           z3="4.15094"
                           zFract="0.24649913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.8189"
                           xFract="0.90676847"
                           y3="3.14025"
                           yFract="0.70985364"
                           z3="6.38245"
                           zFract="0.37901496"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93487"
                           xFract="0.82170561"
                           y3="3.91883"
                           yFract="0.88585133"
                           z3="16.64222"
                           zFract="0.98828041"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8132"
                           xFract="0.5472439"
                           y3="3.43329"
                           yFract="0.77609484"
                           z3="1.90685"
                           zFract="0.11323624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69365"
                           xFract="0.32283637"
                           y3="1.65489"
                           yFract="0.37408777"
                           z3="12.72916"
                           zFract="0.75590753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25615"
                           xFract="0.99680964"
                           y3="3.17956"
                           yFract="0.71873975"
                           z3="14.79449"
                           zFract="0.87855494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.87881"
                           xFract="0.58888987"
                           y3="1.95607"
                           yFract="0.44216973"
                           z3="8.54966"
                           zFract="0.5077124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65041"
                           xFract="0.45474642"
                           y3="2.89687"
                           yFract="0.65483715"
                           z3="10.61979"
                           zFract="0.63064485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s5s6s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.884">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91208"
                           xFract="0.83183228"
                           y3="4.0479"
                           yFract="0.91502757"
                           z3="4.16392"
                           zFract="0.24726993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71073"
                           xFract="0.45058416"
                           y3="1.02352"
                           yFract="0.23136691"
                           z3="6.21657"
                           zFract="0.36916435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62592"
                           xFract="0.32608115"
                           y3="1.80091"
                           yFract="0.40709556"
                           z3="0.02561"
                           zFract="0.00152082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50034"
                           xFract="0.03716917"
                           y3="1.19547"
                           yFract="0.27023569"
                           z3="2.07993"
                           zFract="0.12351442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09737"
                           xFract="0.84557624"
                           y3="3.84857"
                           yFract="0.8699691"
                           z3="12.6209"
                           zFract="0.74947863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92059"
                           xFract="0.49568767"
                           y3="1.05909"
                           yFract="0.23940755"
                           z3="14.77968"
                           zFract="0.87767547"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.90776"
                           xFract="0.08598838"
                           y3="4.06512"
                           yFract="0.91891931"
                           z3="8.52663"
                           zFract="0.50634479"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41257"
                           xFract="0.96253294"
                           y3="0.87332"
                           yFract="0.19741482"
                           z3="10.61195"
                           zFract="0.63017928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21098"
                           xFract="0.86221634"
                           y3="2.06697"
                           yFract="0.46723895"
                           z3="4.10568"
                           zFract="0.24381141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31043"
                           xFract="0.39953351"
                           y3="2.99723"
                           yFract="0.67752343"
                           z3="6.21287"
                           zFract="0.36894463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.57456"
                           xFract="0.34734481"
                           y3="4.06833"
                           yFract="0.91964522"
                           z3="16.78707"
                           zFract="0.99688217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80266"
                           xFract="0.04357663"
                           y3="3.50784"
                           yFract="0.79294628"
                           z3="2.09738"
                           zFract="0.12455066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21956"
                           xFract="0.79023076"
                           y3="1.41521"
                           yFract="0.31990871"
                           z3="12.7381"
                           zFract="0.75643842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66014"
                           xFract="0.48634517"
                           y3="3.15959"
                           yFract="0.71422496"
                           z3="14.84145"
                           zFract="0.88134361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54728"
                           xFract="0.11578352"
                           y3="1.97232"
                           yFract="0.4458425"
                           z3="8.1798"
                           zFract="0.48574866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06904"
                           xFract="0.92322427"
                           y3="2.85259"
                           yFract="0.64482819"
                           z3="10.61356"
                           zFract="0.63027489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62278"
                           xFract="0.35952448"
                           y3="4.25961"
                           yFract="0.96288403"
                           z3="4.09837"
                           zFract="0.24337731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.20467"
                           xFract="0.91910163"
                           y3="0.84915"
                           yFract="0.19195115"
                           z3="6.23911"
                           zFract="0.37050286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.34425"
                           xFract="0.85901207"
                           y3="1.80779"
                           yFract="0.40865138"
                           z3="16.81312"
                           zFract="0.99842912"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02902"
                           xFract="0.52186494"
                           y3="1.10289"
                           yFract="0.24930856"
                           z3="2.11789"
                           zFract="0.12576863"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53041"
                           xFract="0.33742685"
                           y3="3.90411"
                           yFract="0.88252333"
                           z3="12.82201"
                           zFract="0.76142133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51662"
                           xFract="0.97576586"
                           y3="0.81018"
                           yFract="0.18314206"
                           z3="14.66374"
                           zFract="0.87079049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.70603"
                           xFract="0.6135949"
                           y3="4.20596"
                           yFract="0.95075675"
                           z3="8.48535"
                           zFract="0.50389342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85331"
                           xFract="0.42868614"
                           y3="0.58282"
                           yFract="0.13174678"
                           z3="10.62589"
                           zFract="0.6310071"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62468"
                           xFract="0.34510579"
                           y3="1.97138"
                           yFract="0.44563027"
                           z3="4.15203"
                           zFract="0.24656385"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82092"
                           xFract="0.90780703"
                           y3="3.14594"
                           yFract="0.71113986"
                           z3="6.38088"
                           zFract="0.37892172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92655"
                           xFract="0.81895224"
                           y3="3.90888"
                           yFract="0.88360213"
                           z3="16.64688"
                           zFract="0.98855714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.80901"
                           xFract="0.54647451"
                           y3="3.43374"
                           yFract="0.77619656"
                           z3="1.92052"
                           zFract="0.11404802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6969"
                           xFract="0.32348504"
                           y3="1.6550"
                           yFract="0.37411264"
                           z3="12.73916"
                           zFract="0.75650137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23875"
                           xFract="0.9917916"
                           y3="3.1653"
                           yFract="0.71551628"
                           z3="14.7907"
                           zFract="0.87832988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.88205"
                           xFract="0.59098331"
                           y3="1.96898"
                           yFract="0.44508803"
                           z3="8.55125"
                           zFract="0.50780682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65713"
                           xFract="0.45672542"
                           y3="2.90274"
                           yFract="0.65616406"
                           z3="10.62476"
                           zFract="0.63093999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s5s6s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.885">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91614"
                           xFract="0.8328667"
                           y3="4.05002"
                           yFract="0.9155068"
                           z3="4.16452"
                           zFract="0.24730556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71912"
                           xFract="0.45190338"
                           y3="1.02066"
                           yFract="0.23072041"
                           z3="6.20808"
                           zFract="0.36866018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62468"
                           xFract="0.32673243"
                           y3="1.80882"
                           yFract="0.40888361"
                           z3="0.01826"
                           zFract="0.00108435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.50798"
                           xFract="0.03591314"
                           y3="1.19759"
                           yFract="0.27071492"
                           z3="2.09117"
                           zFract="0.12418189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10605"
                           xFract="0.84606724"
                           y3="3.83788"
                           yFract="0.86755263"
                           z3="12.61324"
                           zFract="0.74902375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92631"
                           xFract="0.49644689"
                           y3="1.0559"
                           yFract="0.23868645"
                           z3="14.78949"
                           zFract="0.87825802"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.90411"
                           xFract="0.08736412"
                           y3="4.07097"
                           yFract="0.9202417"
                           z3="8.52876"
                           zFract="0.50647128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41359"
                           xFract="0.9623619"
                           y3="0.87004"
                           yFract="0.19667338"
                           z3="10.60006"
                           zFract="0.62947321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22464"
                           xFract="0.86401116"
                           y3="2.05919"
                           yFract="0.46548028"
                           z3="4.11378"
                           zFract="0.24429242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31115"
                           xFract="0.39987564"
                           y3="2.99901"
                           yFract="0.6779258"
                           z3="6.19596"
                           zFract="0.36794045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.58688"
                           xFract="0.34526642"
                           y3="4.07128"
                           yFract="0.92031207"
                           z3="16.78625"
                           zFract="0.99683348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80467"
                           xFract="0.04212862"
                           y3="3.49851"
                           yFract="0.79083723"
                           z3="2.10315"
                           zFract="0.12489331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23299"
                           xFract="0.79411785"
                           y3="1.42634"
                           yFract="0.32242464"
                           z3="12.74784"
                           zFract="0.75701682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66327"
                           xFract="0.48613735"
                           y3="3.15233"
                           yFract="0.71258384"
                           z3="14.8408"
                           zFract="0.88130501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54239"
                           xFract="0.11761902"
                           y3="1.98009"
                           yFract="0.44759891"
                           z3="8.17089"
                           zFract="0.48521955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06074"
                           xFract="0.92295347"
                           y3="2.86457"
                           yFract="0.64753627"
                           z3="10.60212"
                           zFract="0.62959554"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62898"
                           xFract="0.35732855"
                           y3="4.25092"
                           yFract="0.96091965"
                           z3="4.09583"
                           zFract="0.24322648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.21321"
                           xFract="0.92230608"
                           y3="0.86271"
                           yFract="0.19501639"
                           z3="6.24465"
                           zFract="0.37083185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.33161"
                           xFract="0.85640762"
                           y3="1.80664"
                           yFract="0.40839142"
                           z3="16.81313"
                           zFract="0.99842972"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04084"
                           xFract="0.52409524"
                           y3="1.10215"
                           yFract="0.24914128"
                           z3="2.10548"
                           zFract="0.12503167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53766"
                           xFract="0.33616918"
                           y3="3.90554"
                           yFract="0.88284658"
                           z3="12.82682"
                           zFract="0.76170697"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4976"
                           xFract="0.9707415"
                           y3="0.79867"
                           yFract="0.18054022"
                           z3="14.66576"
                           zFract="0.87091045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.7113"
                           xFract="0.61352006"
                           y3="4.19617"
                           yFract="0.94854372"
                           z3="8.48034"
                           zFract="0.50359591"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85606"
                           xFract="0.43081702"
                           y3="0.59691"
                           yFract="0.13493182"
                           z3="10.62981"
                           zFract="0.63123988"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61846"
                           xFract="0.34306305"
                           y3="1.96408"
                           yFract="0.44398011"
                           z3="4.15226"
                           zFract="0.24657751"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82378"
                           xFract="0.90899534"
                           y3="3.1515"
                           yFract="0.7123967"
                           z3="6.37887"
                           zFract="0.37880236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91906"
                           xFract="0.81644161"
                           y3="3.89964"
                           yFract="0.88151343"
                           z3="16.6535"
                           zFract="0.98895026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.8045"
                           xFract="0.54558822"
                           y3="3.43371"
                           yFract="0.77618978"
                           z3="1.93515"
                           zFract="0.11491681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70007"
                           xFract="0.32414743"
                           y3="1.65537"
                           yFract="0.37419628"
                           z3="12.74865"
                           zFract="0.75706492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22194"
                           xFract="0.98683254"
                           y3="3.15054"
                           yFract="0.71217978"
                           z3="14.78605"
                           zFract="0.87805374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.88566"
                           xFract="0.59311752"
                           y3="1.98161"
                           yFract="0.44794304"
                           z3="8.55253"
                           zFract="0.50788283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66337"
                           xFract="0.45865905"
                           y3="2.90904"
                           yFract="0.65758818"
                           z3="10.62952"
                           zFract="0.63122266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.886">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91989"
                           xFract="0.83395119"
                           y3="4.05312"
                           yFract="0.91620756"
                           z3="4.16494"
                           zFract="0.2473305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72728"
                           xFract="0.45303629"
                           y3="1.01655"
                           yFract="0.22979135"
                           z3="6.20032"
                           zFract="0.36819936"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62402"
                           xFract="0.32741474"
                           y3="1.8160"
                           yFract="0.41050665"
                           z3="0.01089"
                           zFract="0.00064669"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.51607"
                           xFract="0.0345871"
                           y3="1.19987"
                           yFract="0.27123031"
                           z3="2.10248"
                           zFract="0.12485352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11422"
                           xFract="0.84638268"
                           y3="3.82652"
                           yFract="0.8649847"
                           z3="12.60582"
                           zFract="0.74858312"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93209"
                           xFract="0.49715231"
                           y3="1.05213"
                           yFract="0.23783425"
                           z3="14.79965"
                           zFract="0.87886136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.89991"
                           xFract="0.08900576"
                           y3="4.07822"
                           yFract="0.92188056"
                           z3="8.53091"
                           zFract="0.50659895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41487"
                           xFract="0.96213777"
                           y3="0.86584"
                           yFract="0.19572397"
                           z3="10.58752"
                           zFract="0.62872853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23853"
                           xFract="0.86572893"
                           y3="2.05033"
                           yFract="0.46347749"
                           z3="4.12244"
                           zFract="0.24480668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31176"
                           xFract="0.40041551"
                           y3="3.00273"
                           yFract="0.67876671"
                           z3="6.1795"
                           zFract="0.36696299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.59959"
                           xFract="0.34310376"
                           y3="4.07416"
                           yFract="0.92096309"
                           z3="16.78589"
                           zFract="0.9968121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80687"
                           xFract="0.04051795"
                           y3="3.48807"
                           yFract="0.78847727"
                           z3="2.10802"
                           zFract="0.12518251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24685"
                           xFract="0.79832534"
                           y3="1.43956"
                           yFract="0.32541303"
                           z3="12.75667"
                           zFract="0.75754118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6656"
                           xFract="0.48574014"
                           y3="3.14478"
                           yFract="0.71087717"
                           z3="14.83882"
                           zFract="0.88118743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53797"
                           xFract="0.11940658"
                           y3="1.98825"
                           yFract="0.44944348"
                           z3="8.16434"
                           zFract="0.48483059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05329"
                           xFract="0.92286262"
                           y3="2.87667"
                           yFract="0.65027147"
                           z3="10.5909"
                           zFract="0.62892925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63474"
                           xFract="0.3551419"
                           y3="4.24155"
                           yFract="0.95880156"
                           z3="4.09412"
                           zFract="0.24312493"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.22118"
                           xFract="0.92533113"
                           y3="0.87567"
                           yFract="0.197946"
                           z3="6.24915"
                           zFract="0.37109908"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.31831"
                           xFract="0.8536412"
                           y3="1.8052"
                           yFract="0.40806591"
                           z3="16.81358"
                           zFract="0.99845644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05285"
                           xFract="0.5265255"
                           y3="1.10285"
                           yFract="0.24929952"
                           z3="2.09226"
                           zFract="0.12424662"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54529"
                           xFract="0.33464724"
                           y3="3.90529"
                           yFract="0.88279006"
                           z3="12.83099"
                           zFract="0.7619546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47876"
                           xFract="0.96590156"
                           y3="0.78848"
                           yFract="0.17823677"
                           z3="14.66842"
                           zFract="0.87106841"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.71613"
                           xFract="0.6134156"
                           y3="4.18688"
                           yFract="0.94644372"
                           z3="8.47502"
                           zFract="0.50327998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85873"
                           xFract="0.43295484"
                           y3="0.6112"
                           yFract="0.13816207"
                           z3="10.6336"
                           zFract="0.63146495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61234"
                           xFract="0.34097546"
                           y3="1.95621"
                           yFract="0.44220109"
                           z3="4.15156"
                           zFract="0.24653594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.82744"
                           xFract="0.91032443"
                           y3="3.15692"
                           yFract="0.71362189"
                           z3="6.37646"
                           zFract="0.37865925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.91244"
                           xFract="0.81419624"
                           y3="3.89124"
                           yFract="0.87961461"
                           z3="16.66209"
                           zFract="0.98946037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.79969"
                           xFract="0.54458216"
                           y3="3.43314"
                           yFract="0.77606093"
                           z3="1.95062"
                           zFract="0.11583548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70314"
                           xFract="0.32481737"
                           y3="1.65598"
                           yFract="0.37433417"
                           z3="12.7576"
                           zFract="0.75759641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20592"
                           xFract="0.9819931"
                           y3="3.13547"
                           yFract="0.7087732"
                           z3="14.78062"
                           zFract="0.87773129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.88962"
                           xFract="0.59527166"
                           y3="1.99381"
                           yFract="0.45070085"
                           z3="8.55344"
                           zFract="0.50793687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66895"
                           xFract="0.46050869"
                           y3="2.91574"
                           yFract="0.65910271"
                           z3="10.63408"
                           zFract="0.63149345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.887">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92328"
                           xFract="0.83505902"
                           y3="4.05705"
                           yFract="0.91709593"
                           z3="4.16524"
                           zFract="0.24734832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7352"
                           xFract="0.45399449"
                           y3="1.01131"
                           yFract="0.22860685"
                           z3="6.19335"
                           zFract="0.36778546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62376"
                           xFract="0.32808042"
                           y3="1.82234"
                           yFract="0.41193981"
                           z3="0.0037"
                           zFract="0.00021972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.52444"
                           xFract="0.03321642"
                           y3="1.20224"
                           yFract="0.27176605"
                           z3="2.11363"
                           zFract="0.12551565"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12175"
                           xFract="0.84651857"
                           y3="3.81468"
                           yFract="0.86230828"
                           z3="12.59871"
                           zFract="0.7481609"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93776"
                           xFract="0.4977582"
                           y3="1.04767"
                           yFract="0.23682606"
                           z3="14.81002"
                           zFract="0.87947717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.89513"
                           xFract="0.09092145"
                           y3="4.08689"
                           yFract="0.92384042"
                           z3="8.5330"
                           zFract="0.50672307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41637"
                           xFract="0.96187082"
                           y3="0.86088"
                           yFract="0.19460276"
                           z3="10.57443"
                           zFract="0.6279512"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2524"
                           xFract="0.86732524"
                           y3="2.04043"
                           yFract="0.46123959"
                           z3="4.13161"
                           zFract="0.24535123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31234"
                           xFract="0.40116878"
                           y3="3.00839"
                           yFract="0.68004615"
                           z3="6.16363"
                           zFract="0.36602057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.61262"
                           xFract="0.34085924"
                           y3="4.07687"
                           yFract="0.92157568"
                           z3="16.78601"
                           zFract="0.99681922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.80927"
                           xFract="0.03876189"
                           y3="3.47669"
                           yFract="0.78590482"
                           z3="2.11194"
                           zFract="0.12541529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26096"
                           xFract="0.80278974"
                           y3="1.45462"
                           yFract="0.32881734"
                           z3="12.76443"
                           zFract="0.758002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66701"
                           xFract="0.48513345"
                           y3="3.13697"
                           yFract="0.70911172"
                           z3="14.83552"
                           zFract="0.88099146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53404"
                           xFract="0.12114343"
                           y3="1.99681"
                           yFract="0.45137847"
                           z3="8.16025"
                           zFract="0.48458771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04689"
                           xFract="0.92297394"
                           y3="2.88874"
                           yFract="0.65299989"
                           z3="10.57998"
                           zFract="0.62828078"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63998"
                           xFract="0.35299262"
                           y3="4.23161"
                           yFract="0.95655463"
                           z3="4.09317"
                           zFract="0.24306852"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.22854"
                           xFract="0.9281486"
                           y3="0.88785"
                           yFract="0.20069928"
                           z3="6.25251"
                           zFract="0.37129861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.30455"
                           xFract="0.85075081"
                           y3="1.80346"
                           yFract="0.40767258"
                           z3="16.81452"
                           zFract="0.99851226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06483"
                           xFract="0.52910472"
                           y3="1.10492"
                           yFract="0.24976745"
                           z3="2.07841"
                           zFract="0.12342415"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55312"
                           xFract="0.33291773"
                           y3="3.90355"
                           yFract="0.88239674"
                           z3="12.8345"
                           zFract="0.76216304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46036"
                           xFract="0.96129696"
                           y3="0.77961"
                           yFract="0.1762317"
                           z3="14.67175"
                           zFract="0.87126616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.7205"
                           xFract="0.61329456"
                           y3="4.17824"
                           yFract="0.94449065"
                           z3="8.46937"
                           zFract="0.50294447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86135"
                           xFract="0.43509305"
                           y3="0.62558"
                           yFract="0.14141267"
                           z3="10.63728"
                           zFract="0.63168348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60652"
                           xFract="0.33888218"
                           y3="1.94777"
                           yFract="0.44029323"
                           z3="4.1499"
                           zFract="0.24643737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.83184"
                           xFract="0.91178144"
                           y3="3.16219"
                           yFract="0.71481317"
                           z3="6.37369"
                           zFract="0.37849475"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9067"
                           xFract="0.81223277"
                           y3="3.88381"
                           yFract="0.87793505"
                           z3="16.67257"
                           zFract="0.99008271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7946"
                           xFract="0.54345574"
                           y3="3.43199"
                           yFract="0.77580097"
                           z3="1.96677"
                           zFract="0.11679453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7061"
                           xFract="0.32548726"
                           y3="1.65678"
                           yFract="0.37451501"
                           z3="12.76597"
                           zFract="0.75809345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19083"
                           xFract="0.9773199"
                           y3="3.12026"
                           yFract="0.70533498"
                           z3="14.7745"
                           zFract="0.87736786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.89394"
                           xFract="0.59742958"
                           y3="2.00542"
                           yFract="0.45332529"
                           z3="8.5539"
                           zFract="0.50796419"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67372"
                           xFract="0.46223931"
                           y3="2.92279"
                           yFract="0.66069636"
                           z3="10.63846"
                           zFract="0.63175355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;;s1;s2;;s4;s5s6s8;s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s6;s3s4s9;s5s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s14s19;s1s3s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.888">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92628"
                           xFract="0.83616962"
                           y3="4.06168"
                           yFract="0.91814254"
                           z3="4.16547"
                           zFract="0.24736197"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74284"
                           xFract="0.45478486"
                           y3="1.00507"
                           yFract="0.2271963"
                           z3="6.18724"
                           zFract="0.36742262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62372"
                           xFract="0.32868519"
                           y3="1.82776"
                           yFract="0.413165"
                           z3="16.83641"
                           zFract="0.99981217"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.53293"
                           xFract="0.03182676"
                           y3="1.20465"
                           yFract="0.27231082"
                           z3="2.12442"
                           zFract="0.12615641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12849"
                           xFract="0.84646929"
                           y3="3.80257"
                           yFract="0.85957081"
                           z3="12.59197"
                           zFract="0.74776065"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94317"
                           xFract="0.4982273"
                           y3="1.04245"
                           yFract="0.23564609"
                           z3="14.82042"
                           zFract="0.88009477"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.88976"
                           xFract="0.09311652"
                           y3="4.09701"
                           yFract="0.92612804"
                           z3="8.53492"
                           zFract="0.50683708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41805"
                           xFract="0.96156902"
                           y3="0.8553"
                           yFract="0.1933414"
                           z3="10.56091"
                           zFract="0.62714833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2660"
                           xFract="0.86876131"
                           y3="2.02958"
                           yFract="0.45878696"
                           z3="4.14124"
                           zFract="0.2459231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31296"
                           xFract="0.40214801"
                           y3="3.01598"
                           yFract="0.68176187"
                           z3="6.1485"
                           zFract="0.36512209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.6259"
                           xFract="0.33853301"
                           y3="4.07929"
                           yFract="0.92212272"
                           z3="16.78663"
                           zFract="0.99685604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81185"
                           xFract="0.0368813"
                           y3="3.46452"
                           yFract="0.7831538"
                           z3="2.11489"
                           zFract="0.12559048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27516"
                           xFract="0.80744695"
                           y3="1.47123"
                           yFract="0.33257203"
                           z3="12.77096"
                           zFract="0.75838978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66738"
                           xFract="0.48429829"
                           y3="3.12894"
                           yFract="0.70729654"
                           z3="14.83095"
                           zFract="0.88072008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53059"
                           xFract="0.12283153"
                           y3="2.00577"
                           yFract="0.45340387"
                           z3="8.15868"
                           zFract="0.48449447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04173"
                           xFract="0.92331105"
                           y3="2.90066"
                           yFract="0.6556944"
                           z3="10.56945"
                           zFract="0.62765547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64468"
                           xFract="0.35090385"
                           y3="4.22127"
                           yFract="0.95421727"
                           z3="4.09288"
                           zFract="0.24305129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.23527"
                           xFract="0.93073537"
                           y3="0.89908"
                           yFract="0.20323783"
                           z3="6.25467"
                           zFract="0.37142688"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.29053"
                           xFract="0.84777901"
                           y3="1.80145"
                           yFract="0.40721821"
                           z3="16.81594"
                           zFract="0.99859659"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07656"
                           xFract="0.53177516"
                           y3="1.10823"
                           yFract="0.25051567"
                           z3="2.06416"
                           zFract="0.12257793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56095"
                           xFract="0.3310413"
                           y3="3.90051"
                           yFract="0.88170954"
                           z3="12.83733"
                           zFract="0.76233109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44262"
                           xFract="0.95696736"
                           y3="0.77203"
                           yFract="0.17451824"
                           z3="14.67577"
                           zFract="0.87150488"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.72436"
                           xFract="0.6131607"
                           y3="4.17037"
                           yFract="0.94271164"
                           z3="8.46341"
                           zFract="0.50259054"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86391"
                           xFract="0.43722063"
                           y3="0.63997"
                           yFract="0.14466553"
                           z3="10.64085"
                           zFract="0.63189548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60121"
                           xFract="0.33682996"
                           y3="1.93881"
                           yFract="0.43826783"
                           z3="4.14728"
                           zFract="0.24628178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.83693"
                           xFract="0.91335431"
                           y3="3.16729"
                           yFract="0.71596603"
                           z3="6.37059"
                           zFract="0.37831066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.90183"
                           xFract="0.81056169"
                           y3="3.87746"
                           yFract="0.87649964"
                           z3="16.68486"
                           zFract="0.99081254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78924"
                           xFract="0.54220752"
                           y3="3.43023"
                           yFract="0.77540312"
                           z3="1.98346"
                           zFract="0.11778565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70895"
                           xFract="0.32615143"
                           y3="1.65772"
                           yFract="0.3747275"
                           z3="12.77373"
                           zFract="0.75855427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17681"
                           xFract="0.97286634"
                           y3="3.10514"
                           yFract="0.7019171"
                           z3="14.76779"
                           zFract="0.87696939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.89862"
                           xFract="0.59957435"
                           y3="2.01629"
                           yFract="0.45578245"
                           z3="8.55387"
                           zFract="0.50796241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67752"
                           xFract="0.46381169"
                           y3="2.93012"
                           yFract="0.66235331"
                           z3="10.64266"
                           zFract="0.63200296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s14;s6s13s19;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.889">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92889"
                           xFract="0.83726152"
                           y3="4.06682"
                           yFract="0.91930444"
                           z3="4.16568"
                           zFract="0.24737444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75016"
                           xFract="0.45541651"
                           y3="0.99798"
                           yFract="0.22559361"
                           z3="6.18203"
                           zFract="0.36711323"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62372"
                           xFract="0.32918589"
                           y3="1.83219"
                           yFract="0.4141664"
                           z3="16.83004"
                           zFract="0.9994339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.54136"
                           xFract="0.03044208"
                           y3="1.2070"
                           yFract="0.27284204"
                           z3="2.13466"
                           zFract="0.1267645"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13433"
                           xFract="0.8462393"
                           y3="3.79042"
                           yFract="0.85682431"
                           z3="12.58567"
                           zFract="0.74738653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94814"
                           xFract="0.49851306"
                           y3="1.03637"
                           yFract="0.2342717"
                           z3="14.83068"
                           zFract="0.88070405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.88382"
                           xFract="0.09558593"
                           y3="4.10857"
                           yFract="0.92874118"
                           z3="8.53659"
                           zFract="0.50693625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.41989"
                           xFract="0.96124656"
                           y3="0.84926"
                           yFract="0.19197606"
                           z3="10.54708"
                           zFract="0.62632705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27907"
                           xFract="0.86999757"
                           y3="2.01788"
                           yFract="0.45614218"
                           z3="4.15126"
                           zFract="0.24651813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31369"
                           xFract="0.40335675"
                           y3="3.02541"
                           yFract="0.68389352"
                           z3="6.13425"
                           zFract="0.36427587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.63935"
                           xFract="0.33612602"
                           y3="4.08129"
                           yFract="0.92257482"
                           z3="16.78775"
                           zFract="0.99692255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81461"
                           xFract="0.03489653"
                           y3="3.45174"
                           yFract="0.78026488"
                           z3="2.11685"
                           zFract="0.12570687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2893"
                           xFract="0.81223482"
                           y3="1.4891"
                           yFract="0.33661154"
                           z3="12.77612"
                           zFract="0.7586962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66664"
                           xFract="0.48322888"
                           y3="3.12076"
                           yFract="0.70544745"
                           z3="14.82521"
                           zFract="0.88037922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52763"
                           xFract="0.12446439"
                           y3="2.01509"
                           yFract="0.45551066"
                           z3="8.15961"
                           zFract="0.4845497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03797"
                           xFract="0.92389059"
                           y3="2.9123"
                           yFract="0.65832562"
                           z3="10.55936"
                           zFract="0.62705628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64877"
                           xFract="0.34890397"
                           y3="4.21066"
                           yFract="0.95181888"
                           z3="4.09314"
                           zFract="0.24306673"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.24138"
                           xFract="0.93308096"
                           y3="0.90925"
                           yFract="0.20553675"
                           z3="6.2556"
                           zFract="0.37148211"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27646"
                           xFract="0.8447669"
                           y3="1.79917"
                           yFract="0.40670282"
                           z3="16.81784"
                           zFract="0.99870941"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.08782"
                           xFract="0.53448243"
                           y3="1.11268"
                           yFract="0.2515216"
                           z3="2.04975"
                           zFract="0.12172221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56858"
                           xFract="0.32907856"
                           y3="3.89636"
                           yFract="0.88077143"
                           z3="12.83946"
                           zFract="0.76245758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42578"
                           xFract="0.95295184"
                           y3="0.76567"
                           yFract="0.17308056"
                           z3="14.6805"
                           zFract="0.87178577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.7277"
                           xFract="0.61302903"
                           y3="4.16342"
                           yFract="0.94114059"
                           z3="8.45715"
                           zFract="0.50221879"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86644"
                           xFract="0.43933331"
                           y3="0.65428"
                           yFract="0.1479003"
                           z3="10.64433"
                           zFract="0.63210214"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5966"
                           xFract="0.3348594"
                           y3="1.92936"
                           yFract="0.43613165"
                           z3="4.14371"
                           zFract="0.24606978"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.84264"
                           xFract="0.91502821"
                           y3="3.17221"
                           yFract="0.71707819"
                           z3="6.36723"
                           zFract="0.37811113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89781"
                           xFract="0.80918812"
                           y3="3.87227"
                           yFract="0.87532644"
                           z3="16.69878"
                           zFract="0.99163916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.78362"
                           xFract="0.54083719"
                           y3="3.42784"
                           yFract="0.77486286"
                           z3="2.00054"
                           zFract="0.11879993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71169"
                           xFract="0.32680085"
                           y3="1.65872"
                           yFract="0.37495355"
                           z3="12.78086"
                           zFract="0.75897768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16396"
                           xFract="0.9686746"
                           y3="3.09031"
                           yFract="0.69856478"
                           z3="14.76062"
                           zFract="0.87654361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.90367"
                           xFract="0.6016966"
                           y3="2.02632"
                           yFract="0.45804973"
                           z3="8.5533"
                           zFract="0.50792856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68024"
                           xFract="0.46519864"
                           y3="2.93768"
                           yFract="0.66406225"
                           z3="10.64666"
                           zFract="0.6322405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s9s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.890">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9311"
                           xFract="0.83831693"
                           y3="4.07233"
                           yFract="0.92054998"
                           z3="4.16589"
                           zFract="0.24738692"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75712"
                           xFract="0.45589857"
                           y3="0.99019"
                           yFract="0.22383268"
                           z3="6.17775"
                           zFract="0.36685907"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6236"
                           xFract="0.32954668"
                           y3="1.83559"
                           yFract="0.41493497"
                           z3="16.82428"
                           zFract="0.99909185"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5496"
                           xFract="0.02907989"
                           y3="1.20922"
                           yFract="0.27334387"
                           z3="2.14415"
                           zFract="0.12732805"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13914"
                           xFract="0.84582576"
                           y3="3.77843"
                           yFract="0.85411397"
                           z3="12.57986"
                           zFract="0.74704151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95254"
                           xFract="0.49858664"
                           y3="1.0294"
                           yFract="0.23269614"
                           z3="14.84063"
                           zFract="0.88129492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.87731"
                           xFract="0.09832743"
                           y3="4.12155"
                           yFract="0.93167531"
                           z3="8.53789"
                           zFract="0.50701345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42183"
                           xFract="0.96090976"
                           y3="0.84292"
                           yFract="0.19054291"
                           z3="10.53304"
                           zFract="0.6254933"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29137"
                           xFract="0.87100057"
                           y3="2.00545"
                           yFract="0.45333238"
                           z3="4.16162"
                           zFract="0.24713335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31461"
                           xFract="0.40479821"
                           y3="3.03657"
                           yFract="0.68641624"
                           z3="6.12098"
                           zFract="0.36348784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.65286"
                           xFract="0.33364851"
                           y3="4.08277"
                           yFract="0.92290937"
                           z3="16.78939"
                           zFract="0.99701994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.81754"
                           xFract="0.03282762"
                           y3="3.43851"
                           yFract="0.77727424"
                           z3="2.11785"
                           zFract="0.12576625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30322"
                           xFract="0.81708813"
                           y3="1.50793"
                           yFract="0.34086807"
                           z3="12.7798"
                           zFract="0.75891473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66477"
                           xFract="0.48192695"
                           y3="3.11248"
                           yFract="0.70357576"
                           z3="14.81842"
                           zFract="0.879976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52516"
                           xFract="0.12603862"
                           y3="2.02474"
                           yFract="0.45769204"
                           z3="8.16298"
                           zFract="0.48474982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03575"
                           xFract="0.92472753"
                           y3="2.92355"
                           yFract="0.66086868"
                           z3="10.54979"
                           zFract="0.62648798"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65225"
                           xFract="0.34700882"
                           y3="4.19992"
                           yFract="0.9493911"
                           z3="4.09384"
                           zFract="0.2431083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.24688"
                           xFract="0.93517715"
                           y3="0.91827"
                           yFract="0.20757572"
                           z3="6.25536"
                           zFract="0.37146785"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26255"
                           xFract="0.84176125"
                           y3="1.79667"
                           yFract="0.40613769"
                           z3="16.8202"
                           zFract="0.99884956"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0984"
                           xFract="0.53716735"
                           y3="1.11811"
                           yFract="0.25274905"
                           z3="2.03538"
                           zFract="0.12086886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57583"
                           xFract="0.32709075"
                           y3="3.89133"
                           yFract="0.8796344"
                           z3="12.84089"
                           zFract="0.7625425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41003"
                           xFract="0.94928082"
                           y3="0.76047"
                           yFract="0.1719051"
                           z3="14.68595"
                           zFract="0.87210941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73053"
                           xFract="0.61291507"
                           y3="4.15751"
                           yFract="0.93980464"
                           z3="8.45059"
                           zFract="0.50182924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86893"
                           xFract="0.44142007"
                           y3="0.66843"
                           yFract="0.15109891"
                           z3="10.64774"
                           zFract="0.63230463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5929"
                           xFract="0.33302177"
                           y3="1.91951"
                           yFract="0.43390506"
                           z3="4.13927"
                           zFract="0.24580612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.8489"
                           xFract="0.91678831"
                           y3="3.17694"
                           yFract="0.71814741"
                           z3="6.36364"
                           zFract="0.37789795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89459"
                           xFract="0.80811017"
                           y3="3.86831"
                           yFract="0.87443128"
                           z3="16.71416"
                           zFract="0.99255249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.77778"
                           xFract="0.53935372"
                           y3="3.42483"
                           yFract="0.77418245"
                           z3="2.01787"
                           zFract="0.11982905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71433"
                           xFract="0.3274307"
                           y3="1.65972"
                           yFract="0.3751796"
                           z3="12.78732"
                           zFract="0.7593613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15234"
                           xFract="0.96478129"
                           y3="3.07599"
                           yFract="0.69532775"
                           z3="14.75315"
                           zFract="0.87610001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.90907"
                           xFract="0.60378"
                           y3="2.0354"
                           yFract="0.46010227"
                           z3="8.55214"
                           zFract="0.50785967"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68176"
                           xFract="0.46636989"
                           y3="2.94541"
                           yFract="0.66580961"
                           z3="10.65048"
                           zFract="0.63246735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.891">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93291"
                           xFract="0.83931325"
                           y3="4.07801"
                           yFract="0.92183394"
                           z3="4.16615"
                           zFract="0.24740236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76369"
                           xFract="0.4562455"
                           y3="0.98188"
                           yFract="0.22195421"
                           z3="6.17444"
                           zFract="0.36666251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62321"
                           xFract="0.32973707"
                           y3="1.83795"
                           yFract="0.41546844"
                           z3="16.81923"
                           zFract="0.99879196"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.55751"
                           xFract="0.02775857"
                           y3="1.21123"
                           yFract="0.27379823"
                           z3="2.15274"
                           zFract="0.12783816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14282"
                           xFract="0.84523508"
                           y3="3.76683"
                           yFract="0.8514918"
                           z3="12.5746"
                           zFract="0.74672915"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95623"
                           xFract="0.49841272"
                           y3="1.02147"
                           yFract="0.23090356"
                           z3="14.85008"
                           zFract="0.88185609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.87028"
                           xFract="0.10132443"
                           y3="4.13589"
                           yFract="0.93491686"
                           z3="8.53873"
                           zFract="0.50706334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42387"
                           xFract="0.9605722"
                           y3="0.8364"
                           yFract="0.18906906"
                           z3="10.51892"
                           zFract="0.6246548"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30268"
                           xFract="0.87174082"
                           y3="1.99241"
                           yFract="0.45038469"
                           z3="4.17225"
                           zFract="0.2477646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31577"
                           xFract="0.40646298"
                           y3="3.04929"
                           yFract="0.68929159"
                           z3="6.1088"
                           zFract="0.36276454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.66635"
                           xFract="0.33110146"
                           y3="4.0836"
                           yFract="0.92309698"
                           z3="16.79155"
                           zFract="0.99714821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.82063"
                           xFract="0.03069913"
                           y3="3.42503"
                           yFract="0.77422709"
                           z3="2.11792"
                           zFract="0.12577041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.3168"
                           xFract="0.82194722"
                           y3="1.5274"
                           yFract="0.34526926"
                           z3="12.7819"
                           zFract="0.75903944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66176"
                           xFract="0.48039959"
                           y3="3.10418"
                           yFract="0.70169954"
                           z3="14.81074"
                           zFract="0.87951993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52319"
                           xFract="0.12754661"
                           y3="2.03467"
                           yFract="0.45993671"
                           z3="8.16868"
                           zFract="0.48508831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03516"
                           xFract="0.92582704"
                           y3="2.9343"
                           yFract="0.66329872"
                           z3="10.54077"
                           zFract="0.62595234"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65511"
                           xFract="0.34523278"
                           y3="4.18916"
                           yFract="0.94695881"
                           z3="4.09483"
                           zFract="0.24316709"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.25183"
                           xFract="0.93703231"
                           y3="0.92611"
                           yFract="0.20934796"
                           z3="6.25404"
                           zFract="0.37138947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24899"
                           xFract="0.83880038"
                           y3="1.79396"
                           yFract="0.40552509"
                           z3="16.82295"
                           zFract="0.99901287"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.1081"
                           xFract="0.5397738"
                           y3="1.12437"
                           yFract="0.25416413"
                           z3="2.02129"
                           zFract="0.12003214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58255"
                           xFract="0.32512871"
                           y3="3.88561"
                           yFract="0.87834139"
                           z3="12.84161"
                           zFract="0.76258525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39554"
                           xFract="0.94597626"
                           y3="0.75633"
                           yFract="0.17096925"
                           z3="14.69212"
                           zFract="0.87247581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73285"
                           xFract="0.61283011"
                           y3="4.15274"
                           yFract="0.93872638"
                           z3="8.44375"
                           zFract="0.50142305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8714"
                           xFract="0.44347579"
                           y3="0.68234"
                           yFract="0.15424326"
                           z3="10.65107"
                           zFract="0.63250238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59028"
                           xFract="0.33135488"
                           y3="1.9093"
                           yFract="0.43159709"
                           z3="4.13406"
                           zFract="0.24549673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.85564"
                           xFract="0.9186175"
                           y3="3.18145"
                           yFract="0.7191669"
                           z3="6.35989"
                           zFract="0.37767526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8921"
                           xFract="0.80731642"
                           y3="3.8656"
                           yFract="0.87381868"
                           z3="16.7308"
                           zFract="0.99354064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.77172"
                           xFract="0.53775597"
                           y3="3.42119"
                           yFract="0.77335963"
                           z3="2.0353"
                           zFract="0.12086411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71691"
                           xFract="0.32803862"
                           y3="1.66063"
                           yFract="0.37538531"
                           z3="12.7931"
                           zFract="0.75970454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14202"
                           xFract="0.9612216"
                           y3="3.06237"
                           yFract="0.69224895"
                           z3="14.74554"
                           zFract="0.8756481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.91483"
                           xFract="0.60581972"
                           y3="2.04347"
                           yFract="0.46192649"
                           z3="8.55036"
                           zFract="0.50775397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68201"
                           xFract="0.46730381"
                           y3="2.95324"
                           yFract="0.66757958"
                           z3="10.65409"
                           zFract="0.63268172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.892">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93434"
                           xFract="0.84023743"
                           y3="4.08371"
                           yFract="0.92312242"
                           z3="4.16648"
                           zFract="0.24742195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76981"
                           xFract="0.45646365"
                           y3="0.97321"
                           yFract="0.21999436"
                           z3="6.1721"
                           zFract="0.36652355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62243"
                           xFract="0.32973357"
                           y3="1.83927"
                           yFract="0.41576683"
                           z3="16.81496"
                           zFract="0.99853839"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.56494"
                           xFract="0.02649731"
                           y3="1.21294"
                           yFract="0.27418477"
                           z3="2.16026"
                           zFract="0.12828473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14529"
                           xFract="0.84447195"
                           y3="3.7558"
                           yFract="0.84899847"
                           z3="12.56992"
                           zFract="0.74645124"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95908"
                           xFract="0.49796473"
                           y3="1.01257"
                           yFract="0.22889172"
                           z3="14.85888"
                           zFract="0.88237867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.86276"
                           xFract="0.10456769"
                           y3="4.15156"
                           yFract="0.93845907"
                           z3="8.53903"
                           zFract="0.50708115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42597"
                           xFract="0.96024073"
                           y3="0.82983"
                           yFract="0.18758392"
                           z3="10.50482"
                           zFract="0.62381748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3128"
                           xFract="0.87219386"
                           y3="1.97889"
                           yFract="0.4473285"
                           z3="4.18305"
                           zFract="0.24840594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31725"
                           xFract="0.40834523"
                           y3="3.06338"
                           yFract="0.69247663"
                           z3="6.09778"
                           zFract="0.36211013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.67974"
                           xFract="0.3284926"
                           y3="4.08371"
                           yFract="0.92312185"
                           z3="16.79422"
                           zFract="0.99730677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.82387"
                           xFract="0.02852884"
                           y3="3.41144"
                           yFract="0.77115507"
                           z3="2.11714"
                           zFract="0.12572409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32993"
                           xFract="0.82675551"
                           y3="1.5472"
                           yFract="0.34974505"
                           z3="12.78236"
                           zFract="0.75906676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65764"
                           xFract="0.47865832"
                           y3="3.09591"
                           yFract="0.69983011"
                           z3="14.80235"
                           zFract="0.8790217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52171"
                           xFract="0.12898242"
                           y3="2.04481"
                           yFract="0.46222886"
                           z3="8.17653"
                           zFract="0.48555448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03626"
                           xFract="0.92719411"
                           y3="2.94449"
                           yFract="0.66560217"
                           z3="10.53234"
                           zFract="0.62545173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65736"
                           xFract="0.34358747"
                           y3="4.1785"
                           yFract="0.94454912"
                           z3="4.09601"
                           zFract="0.24323717"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.25627"
                           xFract="0.93865651"
                           y3="0.93279"
                           yFract="0.21085797"
                           z3="6.25177"
                           zFract="0.37125467"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23597"
                           xFract="0.83592827"
                           y3="1.7911"
                           yFract="0.40487858"
                           z3="16.82604"
                           zFract="0.99919636"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.11671"
                           xFract="0.54223921"
                           y3="1.13127"
                           yFract="0.25572387"
                           z3="2.00771"
                           zFract="0.11922571"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58859"
                           xFract="0.32324666"
                           y3="3.87942"
                           yFract="0.87694214"
                           z3="12.8416"
                           zFract="0.76258466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38246"
                           xFract="0.94305737"
                           y3="0.75316"
                           yFract="0.17025267"
                           z3="14.69897"
                           zFract="0.87288259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73468"
                           xFract="0.61278825"
                           y3="4.1492"
                           yFract="0.93792616"
                           z3="8.43665"
                           zFract="0.50100142"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87386"
                           xFract="0.44549677"
                           y3="0.69596"
                           yFract="0.15732206"
                           z3="10.65436"
                           zFract="0.63269776"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5889"
                           xFract="0.32990135"
                           y3="1.89883"
                           yFract="0.42923035"
                           z3="4.12821"
                           zFract="0.24514933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.86278"
                           xFract="0.92049675"
                           y3="3.18571"
                           yFract="0.72012987"
                           z3="6.35604"
                           zFract="0.37744663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.89026"
                           xFract="0.80679572"
                           y3="3.86418"
                           yFract="0.87349769"
                           z3="16.74847"
                           zFract="0.99458995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.76545"
                           xFract="0.53605043"
                           y3="3.41696"
                           yFract="0.77240343"
                           z3="2.05268"
                           zFract="0.1218962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71943"
                           xFract="0.32861333"
                           y3="1.66135"
                           yFract="0.37554806"
                           z3="12.79818"
                           zFract="0.76000621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13299"
                           xFract="0.95801729"
                           y3="3.04966"
                           yFract="0.68937585"
                           z3="14.73797"
                           zFract="0.87519856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.92094"
                           xFract="0.60780815"
                           y3="2.05048"
                           yFract="0.4635111"
                           z3="8.54796"
                           zFract="0.50761145"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68096"
                           xFract="0.4679889"
                           y3="2.96112"
                           yFract="0.66936086"
                           z3="10.65747"
                           zFract="0.63288244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s4s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.893">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93542"
                           xFract="0.84107502"
                           y3="4.08925"
                           yFract="0.92437474"
                           z3="4.16688"
                           zFract="0.24744571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77545"
                           xFract="0.45656637"
                           y3="0.96435"
                           yFract="0.21799156"
                           z3="6.17075"
                           zFract="0.36644338"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62114"
                           xFract="0.32951607"
                           y3="1.83958"
                           yFract="0.4158369"
                           z3="16.81152"
                           zFract="0.99833411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57181"
                           xFract="0.0253016"
                           y3="1.21426"
                           yFract="0.27448315"
                           z3="2.16659"
                           zFract="0.12866063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14646"
                           xFract="0.8435391"
                           y3="3.74552"
                           yFract="0.84667467"
                           z3="12.56585"
                           zFract="0.74620954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96099"
                           xFract="0.49722195"
                           y3="1.00269"
                           yFract="0.22665835"
                           z3="14.86686"
                           zFract="0.88285256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.85481"
                           xFract="0.10803414"
                           y3="4.16846"
                           yFract="0.94227931"
                           z3="8.53872"
                           zFract="0.50706274"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.42811"
                           xFract="0.95992274"
                           y3="0.82331"
                           yFract="0.18611007"
                           z3="10.49085"
                           zFract="0.62298789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32154"
                           xFract="0.87233945"
                           y3="1.96504"
                           yFract="0.44419771"
                           z3="4.19395"
                           zFract="0.24905323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.31911"
                           xFract="0.41043073"
                           y3="3.07861"
                           yFract="0.69591937"
                           z3="6.08798"
                           zFract="0.36152817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69293"
                           xFract="0.32582908"
                           y3="4.08299"
                           yFract="0.92295909"
                           z3="16.79741"
                           zFract="0.9974962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.82725"
                           xFract="0.02634018"
                           y3="3.39793"
                           yFract="0.76810113"
                           z3="2.11558"
                           zFract="0.12563145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34253"
                           xFract="0.83146343"
                           y3="1.56703"
                           yFract="0.35422762"
                           z3="12.78115"
                           zFract="0.7589949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65246"
                           xFract="0.4767231"
                           y3="3.08776"
                           yFract="0.6979878"
                           z3="14.79342"
                           zFract="0.8784914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52075"
                           xFract="0.13033112"
                           y3="2.05508"
                           yFract="0.46455039"
                           z3="8.18634"
                           zFract="0.48613703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03909"
                           xFract="0.92882752"
                           y3="2.95404"
                           yFract="0.66776094"
                           z3="10.52451"
                           zFract="0.62498675"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65904"
                           xFract="0.34207408"
                           y3="4.16802"
                           yFract="0.94218011"
                           z3="4.09725"
                           zFract="0.2433108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.26029"
                           xFract="0.9400719"
                           y3="0.93835"
                           yFract="0.21211481"
                           z3="6.24873"
                           zFract="0.37107414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22365"
                           xFract="0.83317963"
                           y3="1.78812"
                           yFract="0.40420495"
                           z3="16.82935"
                           zFract="0.99939292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12406"
                           xFract="0.54451221"
                           y3="1.13865"
                           yFract="0.25739212"
                           z3="1.99487"
                           zFract="0.11846322"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59384"
                           xFract="0.32148875"
                           y3="3.87296"
                           yFract="0.87548186"
                           z3="12.84086"
                           zFract="0.76254072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37091"
                           xFract="0.9405352"
                           y3="0.75085"
                           yFract="0.16973049"
                           z3="14.70647"
                           zFract="0.87332797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73606"
                           xFract="0.61280523"
                           y3="4.14696"
                           yFract="0.93741981"
                           z3="8.42929"
                           zFract="0.50056436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8763"
                           xFract="0.44747654"
                           y3="0.70925"
                           yFract="0.16032626"
                           z3="10.6576"
                           zFract="0.63289016"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58891"
                           xFract="0.32869959"
                           y3="1.88818"
                           yFract="0.42682292"
                           z3="4.12187"
                           zFract="0.24477283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.87025"
                           xFract="0.92241121"
                           y3="3.18971"
                           yFract="0.72103407"
                           z3="6.35214"
                           zFract="0.37721503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88899"
                           xFract="0.80653014"
                           y3="3.86403"
                           yFract="0.87346378"
                           z3="16.76695"
                           zFract="0.99568737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7590"
                           xFract="0.53424862"
                           y3="3.41219"
                           yFract="0.77132517"
                           z3="2.0699"
                           zFract="0.12291879"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72192"
                           xFract="0.32915164"
                           y3="1.6618"
                           yFract="0.37564979"
                           z3="12.80255"
                           zFract="0.76026572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12525"
                           xFract="0.9551842"
                           y3="3.0380"
                           yFract="0.68674011"
                           z3="14.7306"
                           zFract="0.8747609"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.92741"
                           xFract="0.60974724"
                           y3="2.05643"
                           yFract="0.4648561"
                           z3="8.54491"
                           zFract="0.50743033"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67859"
                           xFract="0.46841444"
                           y3="2.96899"
                           yFract="0.67113987"
                           z3="10.66061"
                           zFract="0.63306891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.894">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93618"
                           xFract="0.84181605"
                           y3="4.09449"
                           yFract="0.92555924"
                           z3="4.16737"
                           zFract="0.2474748"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78056"
                           xFract="0.45656306"
                           y3="0.95547"
                           yFract="0.21598423"
                           z3="6.17039"
                           zFract="0.366422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61927"
                           xFract="0.32907765"
                           y3="1.83894"
                           yFract="0.41569223"
                           z3="16.80895"
                           zFract="0.99818149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.57803"
                           xFract="0.02418227"
                           y3="1.21513"
                           yFract="0.27467982"
                           z3="2.17162"
                           zFract="0.12895933"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14628"
                           xFract="0.84244595"
                           y3="3.73616"
                           yFract="0.84455885"
                           z3="12.56239"
                           zFract="0.74600407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96187"
                           xFract="0.49617016"
                           y3="0.99186"
                           yFract="0.22421023"
                           z3="14.87391"
                           zFract="0.88327121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.84647"
                           xFract="0.11170692"
                           y3="4.18651"
                           yFract="0.94635951"
                           z3="8.53772"
                           zFract="0.50700336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43026"
                           xFract="0.9596248"
                           y3="0.81695"
                           yFract="0.1846724"
                           z3="10.47709"
                           zFract="0.62217077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32876"
                           xFract="0.87216374"
                           y3="1.95098"
                           yFract="0.44101945"
                           z3="4.20485"
                           zFract="0.24970051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.32141"
                           xFract="0.41270408"
                           y3="3.09474"
                           yFract="0.69956556"
                           z3="6.07943"
                           zFract="0.36102044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70584"
                           xFract="0.32311866"
                           y3="4.08137"
                           yFract="0.92259288"
                           z3="16.80112"
                           zFract="0.99771652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83075"
                           xFract="0.0241529"
                           y3="3.38464"
                           yFract="0.76509693"
                           z3="2.11334"
                           zFract="0.12549843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35454"
                           xFract="0.83602647"
                           y3="1.5866"
                           yFract="0.35865142"
                           z3="12.77827"
                           zFract="0.75882388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64632"
                           xFract="0.47461804"
                           y3="3.07977"
                           yFract="0.69618166"
                           z3="14.78415"
                           zFract="0.87794091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5203"
                           xFract="0.13158676"
                           y3="2.06541"
                           yFract="0.46688549"
                           z3="8.19789"
                           zFract="0.48682292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04363"
                           xFract="0.93071995"
                           y3="2.96292"
                           yFract="0.66976827"
                           z3="10.51728"
                           zFract="0.62455741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.66019"
                           xFract="0.3406927"
                           y3="4.15779"
                           yFract="0.93986762"
                           z3="4.09844"
                           zFract="0.24338147"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.26398"
                           xFract="0.94130515"
                           y3="0.94287"
                           yFract="0.21313655"
                           z3="6.24512"
                           zFract="0.37085976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21219"
                           xFract="0.8305937"
                           y3="1.78509"
                           yFract="0.40352002"
                           z3="16.83277"
                           zFract="0.99959602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12999"
                           xFract="0.54654112"
                           y3="1.14633"
                           yFract="0.25912818"
                           z3="1.98295"
                           zFract="0.11775536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59821"
                           xFract="0.31989295"
                           y3="3.86641"
                           yFract="0.87400123"
                           z3="12.83937"
                           zFract="0.76245223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36094"
                           xFract="0.93840936"
                           y3="0.74931"
                           yFract="0.16938237"
                           z3="14.71457"
                           zFract="0.87380898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73705"
                           xFract="0.61289958"
                           y3="4.14608"
                           yFract="0.93722089"
                           z3="8.42172"
                           zFract="0.50011482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87875"
                           xFract="0.44941758"
                           y3="0.72218"
                           yFract="0.16324909"
                           z3="10.66081"
                           zFract="0.63308078"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59043"
                           xFract="0.32778326"
                           y3="1.87744"
                           yFract="0.42439514"
                           z3="4.11521"
                           zFract="0.24437734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.87799"
                           xFract="0.92434463"
                           y3="3.19341"
                           yFract="0.72187046"
                           z3="6.34824"
                           zFract="0.37698343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88817"
                           xFract="0.80649281"
                           y3="3.86512"
                           yFract="0.87371018"
                           z3="16.78605"
                           zFract="0.9968216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.75238"
                           xFract="0.53235588"
                           y3="3.40691"
                           yFract="0.77013163"
                           z3="2.08684"
                           zFract="0.12392476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72443"
                           xFract="0.32965319"
                           y3="1.66189"
                           yFract="0.37567013"
                           z3="12.80618"
                           zFract="0.76048128"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11875"
                           xFract="0.95272948"
                           y3="3.02754"
                           yFract="0.68437562"
                           z3="14.72361"
                           zFract="0.87434581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.93423"
                           xFract="0.61163731"
                           y3="2.06134"
                           yFract="0.46596601"
                           z3="8.54121"
                           zFract="0.50721061"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67493"
                           xFract="0.46857954"
                           y3="2.97679"
                           yFract="0.67290306"
                           z3="10.66348"
                           zFract="0.63323934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1;s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.895">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93666"
                           xFract="0.84245028"
                           y3="4.09927"
                           yFract="0.92663976"
                           z3="4.16794"
                           zFract="0.24750865"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7851"
                           xFract="0.45646512"
                           y3="0.94674"
                           yFract="0.21401082"
                           z3="6.1710"
                           zFract="0.36645823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61676"
                           xFract="0.32841336"
                           y3="1.83741"
                           yFract="0.41534637"
                           z3="16.80725"
                           zFract="0.99808054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58353"
                           xFract="0.02314174"
                           y3="1.21545"
                           yFract="0.27475215"
                           z3="2.17527"
                           zFract="0.12917608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14471"
                           xFract="0.84120162"
                           y3="3.72787"
                           yFract="0.84268489"
                           z3="12.55955"
                           zFract="0.74583542"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96167"
                           xFract="0.49480296"
                           y3="0.98011"
                           yFract="0.22155414"
                           z3="14.87991"
                           zFract="0.88362752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.83783"
                           xFract="0.11555824"
                           y3="4.20562"
                           yFract="0.95067933"
                           z3="8.5360"
                           zFract="0.50690122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43239"
                           xFract="0.95934893"
                           y3="0.81082"
                           yFract="0.18328671"
                           z3="10.46363"
                           zFract="0.62137146"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33436"
                           xFract="0.87166298"
                           y3="1.93685"
                           yFract="0.43782537"
                           z3="4.21565"
                           zFract="0.25034186"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.32421"
                           xFract="0.41514539"
                           y3="3.11149"
                           yFract="0.70335189"
                           z3="6.07215"
                           zFract="0.36058812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7184"
                           xFract="0.32036825"
                           y3="4.07879"
                           yFract="0.92200967"
                           z3="16.80532"
                           zFract="0.99796593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83435"
                           xFract="0.02198673"
                           y3="3.37171"
                           yFract="0.76217411"
                           z3="2.11051"
                           zFract="0.12533038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36591"
                           xFract="0.84040205"
                           y3="1.60562"
                           yFract="0.36295089"
                           z3="12.77372"
                           zFract="0.75855368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63929"
                           xFract="0.47236473"
                           y3="3.07201"
                           yFract="0.69442751"
                           z3="14.77474"
                           zFract="0.87738211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52037"
                           xFract="0.13273722"
                           y3="2.07571"
                           yFract="0.4692138"
                           z3="8.21093"
                           zFract="0.48759728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04983"
                           xFract="0.93285711"
                           y3="2.97109"
                           yFract="0.6716151"
                           z3="10.51067"
                           zFract="0.62416488"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.66085"
                           xFract="0.33944229"
                           y3="4.14787"
                           yFract="0.93762521"
                           z3="4.09948"
                           zFract="0.24344323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.26744"
                           xFract="0.94238712"
                           y3="0.94645"
                           yFract="0.21394581"
                           z3="6.24117"
                           zFract="0.3706252"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2017"
                           xFract="0.8281954"
                           y3="1.78204"
                           yFract="0.40283057"
                           z3="16.83618"
                           zFract="0.99979852"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13436"
                           xFract="0.54827482"
                           y3="1.1541"
                           yFract="0.26088459"
                           z3="1.97215"
                           zFract="0.11711402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60164"
                           xFract="0.31849246"
                           y3="3.85996"
                           yFract="0.87254321"
                           z3="12.83713"
                           zFract="0.76231921"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35262"
                           xFract="0.93668114"
                           y3="0.74843"
                           yFract="0.16918344"
                           z3="14.72318"
                           zFract="0.87432027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.7377"
                           xFract="0.61308334"
                           y3="4.14658"
                           yFract="0.93733391"
                           z3="8.41393"
                           zFract="0.49965222"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8812"
                           xFract="0.45131567"
                           y3="0.73473"
                           yFract="0.16608601"
                           z3="10.6640"
                           zFract="0.63327022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59352"
                           xFract="0.32717429"
                           y3="1.8667"
                           yFract="0.42196737"
                           z3="4.10839"
                           zFract="0.24397234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.88594"
                           xFract="0.92628524"
                           y3="3.19681"
                           yFract="0.72263903"
                           z3="6.34439"
                           zFract="0.3767548"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88768"
                           xFract="0.80665798"
                           y3="3.86743"
                           yFract="0.87423235"
                           z3="16.80556"
                           zFract="0.99798018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.7456"
                           xFract="0.53038096"
                           y3="3.40118"
                           yFract="0.76883636"
                           z3="2.10337"
                           zFract="0.12490637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72697"
                           xFract="0.33011087"
                           y3="1.66154"
                           yFract="0.37559101"
                           z3="12.80905"
                           zFract="0.76065171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11343"
                           xFract="0.95065158"
                           y3="3.01837"
                           yFract="0.68230275"
                           z3="14.71716"
                           zFract="0.87396278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.9414"
                           xFract="0.61348287"
                           y3="2.06525"
                           yFract="0.46684986"
                           z3="8.53689"
                           zFract="0.50695407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67002"
                           xFract="0.46848524"
                           y3="2.98446"
                           yFract="0.67463686"
                           z3="10.66603"
                           zFract="0.63339077"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.896">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9369"
                           xFract="0.84297197"
                           y3="4.10347"
                           yFract="0.92758917"
                           z3="4.16861"
                           zFract="0.24754844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78903"
                           xFract="0.45627942"
                           y3="0.93829"
                           yFract="0.2121007"
                           z3="6.17257"
                           zFract="0.36655146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61357"
                           xFract="0.32752552"
                           y3="1.83508"
                           yFract="0.41481968"
                           z3="16.80639"
                           zFract="0.99802947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58826"
                           xFract="0.02218525"
                           y3="1.21518"
                           yFract="0.27469112"
                           z3="2.1775"
                           zFract="0.12930851"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.14174"
                           xFract="0.83981659"
                           y3="3.72076"
                           yFract="0.84107768"
                           z3="12.55732"
                           zFract="0.745703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96036"
                           xFract="0.49312126"
                           y3="0.9675"
                           yFract="0.21870365"
                           z3="14.8848"
                           zFract="0.8839179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.82894"
                           xFract="0.11956474"
                           y3="4.22567"
                           yFract="0.95521163"
                           z3="8.53352"
                           zFract="0.50675394"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43449"
                           xFract="0.95910223"
                           y3="0.8050"
                           yFract="0.1819711"
                           z3="10.45055"
                           zFract="0.62059472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33826"
                           xFract="0.87083507"
                           y3="1.92277"
                           yFract="0.43464259"
                           z3="4.22627"
                           zFract="0.25097252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.32754"
                           xFract="0.41773228"
                           y3="3.12861"
                           yFract="0.70722187"
                           z3="6.06614"
                           zFract="0.36023123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73051"
                           xFract="0.31759404"
                           y3="4.07522"
                           yFract="0.92120267"
                           z3="16.81001"
                           zFract="0.99824444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.83805"
                           xFract="0.01985637"
                           y3="3.35927"
                           yFract="0.75936204"
                           z3="2.10723"
                           zFract="0.1251356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37662"
                           xFract="0.84455688"
                           y3="1.62383"
                           yFract="0.36706726"
                           z3="12.76756"
                           zFract="0.75818788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63148"
                           xFract="0.46998812"
                           y3="3.06451"
                           yFract="0.69273214"
                           z3="14.76536"
                           zFract="0.87682509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52094"
                           xFract="0.13377849"
                           y3="2.08591"
                           yFract="0.47151951"
                           z3="8.22525"
                           zFract="0.48844766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05763"
                           xFract="0.93522611"
                           y3="2.97854"
                           yFract="0.67329917"
                           z3="10.50464"
                           zFract="0.62380679"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6611"
                           xFract="0.33830944"
                           y3="4.13828"
                           yFract="0.93545739"
                           z3="4.10027"
                           zFract="0.24349014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.27077"
                           xFract="0.94334871"
                           y3="0.94919"
                           yFract="0.21456519"
                           z3="6.2371"
                           zFract="0.3703835"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19228"
                           xFract="0.82600996"
                           y3="1.77902"
                           yFract="0.40214789"
                           z3="16.83943"
                           zFract="0.99999151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13704"
                           xFract="0.5496709"
                           y3="1.16181"
                           yFract="0.26262744"
                           z3="1.96263"
                           zFract="0.11654868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60409"
                           xFract="0.31731208"
                           y3="3.85376"
                           yFract="0.8711417"
                           z3="12.83412"
                           zFract="0.76214047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34595"
                           xFract="0.93534035"
                           y3="0.74812"
                           yFract="0.16911337"
                           z3="14.73225"
                           zFract="0.87485889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73808"
                           xFract="0.61337135"
                           y3="4.14847"
                           yFract="0.93776115"
                           z3="8.40596"
                           zFract="0.49917893"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88366"
                           xFract="0.45317276"
                           y3="0.7469"
                           yFract="0.16883704"
                           z3="10.66716"
                           zFract="0.63345787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.59823"
                           xFract="0.32689149"
                           y3="1.85604"
                           yFract="0.41955768"
                           z3="4.10158"
                           zFract="0.24356794"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.89404"
                           xFract="0.92821679"
                           y3="3.19987"
                           yFract="0.72333074"
                           z3="6.34064"
                           zFract="0.37653211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88742"
                           xFract="0.80699701"
                           y3="3.87088"
                           yFract="0.87501223"
                           z3="16.82531"
                           zFract="0.99915301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73869"
                           xFract="0.52833652"
                           y3="3.39506"
                           yFract="0.76745294"
                           z3="2.1194"
                           zFract="0.1258583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72958"
                           xFract="0.33052122"
                           y3="1.66065"
                           yFract="0.37538983"
                           z3="12.81116"
                           zFract="0.76077701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1092"
                           xFract="0.94893963"
                           y3="3.01055"
                           yFract="0.68053504"
                           z3="14.71139"
                           zFract="0.87362014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.9489"
                           xFract="0.61528905"
                           y3="2.06824"
                           yFract="0.46752575"
                           z3="8.53196"
                           zFract="0.50666131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66393"
                           xFract="0.46814072"
                           y3="2.99196"
                           yFract="0.67633223"
                           z3="10.66824"
                           zFract="0.63352201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;s3s6;s9;s14;s6s13s19;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s3s11s14s19;s1s4s12s17s20s25;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.897">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93695"
                           xFract="0.84337621"
                           y3="4.10696"
                           yFract="0.92837808"
                           z3="4.16934"
                           zFract="0.24759179"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79232"
                           xFract="0.45601702"
                           y3="0.93027"
                           yFract="0.21028778"
                           z3="6.17509"
                           zFract="0.36670111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60969"
                           xFract="0.32642122"
                           y3="1.83203"
                           yFract="0.41413023"
                           z3="16.80636"
                           zFract="0.99802769"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59221"
                           xFract="0.02130574"
                           y3="1.21424"
                           yFract="0.27447863"
                           z3="2.17828"
                           zFract="0.12935482"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.13737"
                           xFract="0.83830555"
                           y3="3.71496"
                           yFract="0.83976659"
                           z3="12.55567"
                           zFract="0.74560501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95791"
                           xFract="0.49112823"
                           y3="0.95411"
                           yFract="0.21567685"
                           z3="14.8885"
                           zFract="0.88413763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.81988"
                           xFract="0.12369721"
                           y3="4.24654"
                           yFract="0.95992929"
                           z3="8.53025"
                           zFract="0.50655976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43654"
                           xFract="0.95888417"
                           y3="0.79952"
                           yFract="0.18073235"
                           z3="10.43793"
                           zFract="0.61984529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34042"
                           xFract="0.86968687"
                           y3="1.90887"
                           yFract="0.4315005"
                           z3="4.23658"
                           zFract="0.25158477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.33146"
                           xFract="0.42044484"
                           y3="3.14582"
                           yFract="0.71111218"
                           z3="6.0614"
                           zFract="0.35994975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74211"
                           xFract="0.31480438"
                           y3="4.07063"
                           yFract="0.9201651"
                           z3="16.81517"
                           zFract="0.99855086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.8418"
                           xFract="0.01778517"
                           y3="3.34744"
                           yFract="0.75668787"
                           z3="2.10361"
                           zFract="0.12492063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38666"
                           xFract="0.84846074"
                           y3="1.64098"
                           yFract="0.37094402"
                           z3="12.75985"
                           zFract="0.75773002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62301"
                           xFract="0.46751735"
                           y3="3.05732"
                           yFract="0.69110684"
                           z3="14.75619"
                           zFract="0.87628054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52202"
                           xFract="0.13470184"
                           y3="2.09595"
                           yFract="0.47378905"
                           z3="8.24062"
                           zFract="0.48936039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06693"
                           xFract="0.93780964"
                           y3="2.98529"
                           yFract="0.67482501"
                           z3="10.49917"
                           zFract="0.62348196"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6610"
                           xFract="0.33728692"
                           y3="4.12906"
                           yFract="0.93337321"
                           z3="4.10074"
                           zFract="0.24351805"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.27409"
                           xFract="0.94422922"
                           y3="0.95123"
                           yFract="0.21502633"
                           z3="6.23313"
                           zFract="0.37014775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18401"
                           xFract="0.82405982"
                           y3="1.77609"
                           yFract="0.40148556"
                           z3="0.00279"
                           zFract="0.00016568"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13792"
                           xFract="0.55068634"
                           y3="1.16927"
                           yFract="0.26431377"
                           z3="1.95455"
                           zFract="0.11606886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60554"
                           xFract="0.31637381"
                           y3="3.84797"
                           yFract="0.86983287"
                           z3="12.83034"
                           zFract="0.761916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34091"
                           xFract="0.93437517"
                           y3="0.74831"
                           yFract="0.16915631"
                           z3="14.74168"
                           zFract="0.87541888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73826"
                           xFract="0.61377618"
                           y3="4.15174"
                           yFract="0.93850033"
                           z3="8.39783"
                           zFract="0.49869614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88613"
                           xFract="0.45499"
                           y3="0.7587"
                           yFract="0.17150443"
                           z3="10.67031"
                           zFract="0.63364493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.60456"
                           xFract="0.32694392"
                           y3="1.84554"
                           yFract="0.41718416"
                           z3="4.09496"
                           zFract="0.24317481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.90224"
                           xFract="0.93013062"
                           y3="3.2026"
                           yFract="0.72394786"
                           z3="6.33705"
                           zFract="0.37631893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88726"
                           xFract="0.80747657"
                           y3="3.8754"
                           yFract="0.87603397"
                           z3="0.00556"
                           zFract="0.00033017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.73166"
                           xFract="0.52623241"
                           y3="3.38862"
                           yFract="0.76599717"
                           z3="2.13481"
                           zFract="0.12677341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73229"
                           xFract="0.33088334"
                           y3="1.65916"
                           yFract="0.37505302"
                           z3="12.8125"
                           zFract="0.76085659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10597"
                           xFract="0.94758169"
                           y3="3.00413"
                           yFract="0.67908379"
                           z3="14.70641"
                           zFract="0.87332441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.95672"
                           xFract="0.61706407"
                           y3="2.0704"
                           yFract="0.46801402"
                           z3="8.52643"
                           zFract="0.50633291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65677"
                           xFract="0.467563"
                           y3="2.99925"
                           yFract="0.67798013"
                           z3="10.67006"
                           zFract="0.63363008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;;s9s19;s14;s6s13;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.898">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93686"
                           xFract="0.84366263"
                           y3="4.10965"
                           yFract="0.92898616"
                           z3="4.17013"
                           zFract="0.2476387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79495"
                           xFract="0.45568872"
                           y3="0.92281"
                           yFract="0.20860145"
                           z3="6.17852"
                           zFract="0.36690479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60513"
                           xFract="0.32511487"
                           y3="1.82837"
                           yFract="0.41330288"
                           z3="16.8071"
                           zFract="0.99807163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59535"
                           xFract="0.02050341"
                           y3="1.21258"
                           yFract="0.27410339"
                           z3="2.17762"
                           zFract="0.12931563"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.1316"
                           xFract="0.83667416"
                           y3="3.71052"
                           yFract="0.83876293"
                           z3="12.55456"
                           zFract="0.7455391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95435"
                           xFract="0.48883992"
                           y3="0.94003"
                           yFract="0.21249406"
                           z3="14.8910"
                           zFract="0.88428608"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.81071"
                           xFract="0.12793032"
                           y3="4.26811"
                           yFract="0.96480519"
                           z3="8.5262"
                           zFract="0.50631925"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.43853"
                           xFract="0.95869845"
                           y3="0.79443"
                           yFract="0.17958175"
                           z3="10.42583"
                           zFract="0.61912675"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34083"
                           xFract="0.86822886"
                           y3="1.89526"
                           yFract="0.42842396"
                           z3="4.24647"
                           zFract="0.25217207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.33601"
                           xFract="0.42326378"
                           y3="3.16288"
                           yFract="0.7149686"
                           z3="6.05791"
                           zFract="0.3597425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75311"
                           xFract="0.3120169"
                           y3="4.06502"
                           yFract="0.91889696"
                           z3="16.82077"
                           zFract="0.99888341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84561"
                           xFract="0.01578359"
                           y3="3.33633"
                           yFract="0.75417646"
                           z3="2.09978"
                           zFract="0.12469319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39602"
                           xFract="0.85208793"
                           y3="1.65686"
                           yFract="0.37453369"
                           z3="12.75066"
                           zFract="0.75718429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61399"
                           xFract="0.46497845"
                           y3="3.05048"
                           yFract="0.68956065"
                           z3="14.7474"
                           zFract="0.87575855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52359"
                           xFract="0.13550665"
                           y3="2.10579"
                           yFract="0.47601338"
                           z3="8.25682"
                           zFract="0.49032241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07762"
                           xFract="0.9405873"
                           y3="2.99135"
                           yFract="0.67619487"
                           z3="10.49423"
                           zFract="0.62318861"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.66062"
                           xFract="0.33635991"
                           y3="4.1202"
                           yFract="0.93137041"
                           z3="4.10085"
                           zFract="0.24352458"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.27749"
                           xFract="0.94505758"
                           y3="0.95267"
                           yFract="0.21535185"
                           z3="6.2295"
                           zFract="0.36993218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17691"
                           xFract="0.82235003"
                           y3="1.77326"
                           yFract="0.40084584"
                           z3="0.00528"
                           zFract="0.00031355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13694"
                           xFract="0.55129131"
                           y3="1.17632"
                           yFract="0.26590742"
                           z3="1.94804"
                           zFract="0.11568227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60597"
                           xFract="0.31569964"
                           y3="3.84275"
                           yFract="0.86865289"
                           z3="12.82577"
                           zFract="0.76164461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33746"
                           xFract="0.93376873"
                           y3="0.74892"
                           yFract="0.1692942"
                           z3="14.75137"
                           zFract="0.87599431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73831"
                           xFract="0.6143104"
                           y3="4.15638"
                           yFract="0.9395492"
                           z3="8.38956"
                           zFract="0.49820503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88861"
                           xFract="0.45676737"
                           y3="0.77013"
                           yFract="0.17408818"
                           z3="10.67343"
                           zFract="0.63383021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61248"
                           xFract="0.32733361"
                           y3="1.83527"
                           yFract="0.41486263"
                           z3="4.08867"
                           zFract="0.24280129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.91051"
                           xFract="0.93201634"
                           y3="3.20496"
                           yFract="0.72448134"
                           z3="6.33364"
                           zFract="0.37611643"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88709"
                           xFract="0.80806831"
                           y3="3.88093"
                           yFract="0.87728403"
                           z3="0.02532"
                           zFract="0.0015036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.72451"
                           xFract="0.52407768"
                           y3="3.38194"
                           yFract="0.76448716"
                           z3="2.14951"
                           zFract="0.12764635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73511"
                           xFract="0.33119013"
                           y3="1.65699"
                           yFract="0.37456249"
                           z3="12.81304"
                           zFract="0.76088866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10363"
                           xFract="0.94655396"
                           y3="2.99909"
                           yFract="0.6779445"
                           z3="14.70233"
                           zFract="0.87308212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.96485"
                           xFract="0.61881952"
                           y3="2.07185"
                           yFract="0.4683418"
                           z3="8.52036"
                           zFract="0.50597245"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64864"
                           xFract="0.46676826"
                           y3="3.0063"
                           yFract="0.67957378"
                           z3="10.67147"
                           zFract="0.63371382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1s2;s3;s4;s5s6s8;s3s6s11;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.899">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93668"
                           xFract="0.84382858"
                           y3="4.11143"
                           yFract="0.92938853"
                           z3="4.17096"
                           zFract="0.24768799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79689"
                           xFract="0.45530219"
                           y3="0.91603"
                           yFract="0.20706883"
                           z3="6.18284"
                           zFract="0.36716133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59992"
                           xFract="0.32362249"
                           y3="1.82419"
                           yFract="0.41235799"
                           z3="16.80856"
                           zFract="0.99815833"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5977"
                           xFract="0.01977098"
                           y3="1.21017"
                           yFract="0.2735586"
                           z3="2.17554"
                           zFract="0.12919211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.12448"
                           xFract="0.83494123"
                           y3="3.70752"
                           yFract="0.83808478"
                           z3="12.55397"
                           zFract="0.74550406"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9497"
                           xFract="0.48626814"
                           y3="0.92533"
                           yFract="0.20917113"
                           z3="14.89227"
                           zFract="0.8843615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.8015"
                           xFract="0.13223569"
                           y3="4.29025"
                           yFract="0.96980993"
                           z3="8.52137"
                           zFract="0.50603243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44045"
                           xFract="0.95854197"
                           y3="0.78972"
                           yFract="0.17851706"
                           z3="10.41434"
                           zFract="0.61844443"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33953"
                           xFract="0.86647904"
                           y3="1.88203"
                           yFract="0.42543332"
                           z3="4.25585"
                           zFract="0.25272909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.34125"
                           xFract="0.42617032"
                           y3="3.17952"
                           yFract="0.71873007"
                           z3="6.05565"
                           zFract="0.35960829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76344"
                           xFract="0.30924755"
                           y3="4.05841"
                           yFract="0.91740277"
                           z3="16.82679"
                           zFract="0.9992409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.84944"
                           xFract="0.0138674"
                           y3="3.32601"
                           yFract="0.75184362"
                           z3="2.09586"
                           zFract="0.1244604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40469"
                           xFract="0.85541391"
                           y3="1.67127"
                           yFract="0.37779107"
                           z3="12.74009"
                           zFract="0.7565566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60454"
                           xFract="0.46239721"
                           y3="3.04401"
                           yFract="0.68809811"
                           z3="14.73915"
                           zFract="0.87526864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52564"
                           xFract="0.13619264"
                           y3="2.11541"
                           yFract="0.47818798"
                           z3="8.27367"
                           zFract="0.49132303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08959"
                           xFract="0.94354094"
                           y3="2.99675"
                           yFract="0.67741554"
                           z3="10.48978"
                           zFract="0.62292435"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.66004"
                           xFract="0.33551274"
                           y3="4.1117"
                           yFract="0.92944899"
                           z3="4.10054"
                           zFract="0.24350618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.28107"
                           xFract="0.94586692"
                           y3="0.95363"
                           yFract="0.21556885"
                           z3="6.22641"
                           zFract="0.36974869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17101"
                           xFract="0.82089211"
                           y3="1.77058"
                           yFract="0.40024003"
                           z3="0.00719"
                           zFract="0.00042697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.13403"
                           xFract="0.5514563"
                           y3="1.18282"
                           yFract="0.26737674"
                           z3="1.94319"
                           zFract="0.11539426"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60541"
                           xFract="0.31529613"
                           y3="3.83821"
                           yFract="0.86762663"
                           z3="12.8204"
                           zFract="0.76132572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33554"
                           xFract="0.93350249"
                           y3="0.74989"
                           yFract="0.16951347"
                           z3="14.76125"
                           zFract="0.87658102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73831"
                           xFract="0.61498516"
                           y3="4.16235"
                           yFract="0.94089872"
                           z3="8.38118"
                           zFract="0.4977074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8911"
                           xFract="0.45850602"
                           y3="0.7812"
                           yFract="0.17659055"
                           z3="10.67653"
                           zFract="0.6340143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62195"
                           xFract="0.32805951"
                           y3="1.82529"
                           yFract="0.41260665"
                           z3="4.08284"
                           zFract="0.24245508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.9188"
                           xFract="0.93386528"
                           y3="3.20696"
                           yFract="0.72493344"
                           z3="6.33045"
                           zFract="0.37592699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88679"
                           xFract="0.80873634"
                           y3="3.88736"
                           yFract="0.87873753"
                           z3="0.04491"
                           zFract="0.00266693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.71728"
                           xFract="0.52188695"
                           y3="3.37508"
                           yFract="0.76293646"
                           z3="2.1634"
                           zFract="0.12847119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73808"
                           xFract="0.33144378"
                           y3="1.65409"
                           yFract="0.37390694"
                           z3="12.81278"
                           zFract="0.76087322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10207"
                           xFract="0.9458315"
                           y3="2.9954"
                           yFract="0.67711038"
                           z3="14.69921"
                           zFract="0.87289684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.97328"
                           xFract="0.62056815"
                           y3="2.07272"
                           yFract="0.46853846"
                           z3="8.51377"
                           zFract="0.50558111"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63965"
                           xFract="0.46577464"
                           y3="3.01308"
                           yFract="0.6811064"
                           z3="10.67243"
                           zFract="0.63377082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;s3;s4;s5;s3s6;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s16;s1s2s4s10s17;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.900">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93646"
                           xFract="0.84387932"
                           y3="4.11226"
                           yFract="0.92957615"
                           z3="4.1718"
                           zFract="0.24773787"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79814"
                           xFract="0.45487101"
                           y3="0.91005"
                           yFract="0.20571705"
                           z3="6.18801"
                           zFract="0.36746835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59412"
                           xFract="0.32196713"
                           y3="1.81959"
                           yFract="0.41131816"
                           z3="16.81068"
                           zFract="0.99828423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59929"
                           xFract="0.01909916"
                           y3="1.20698"
                           yFract="0.27283751"
                           z3="2.17212"
                           zFract="0.12898902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.11607"
                           xFract="0.83312079"
                           y3="3.70598"
                           yFract="0.83773666"
                           z3="12.55385"
                           zFract="0.74549694"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94402"
                           xFract="0.48344048"
                           y3="0.91015"
                           yFract="0.20573969"
                           z3="14.89232"
                           zFract="0.88436447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.79234"
                           xFract="0.136581"
                           y3="4.31283"
                           yFract="0.97491414"
                           z3="8.51578"
                           zFract="0.50570047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44228"
                           xFract="0.95841421"
                           y3="0.78542"
                           yFract="0.17754505"
                           z3="10.40351"
                           zFract="0.6178013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33655"
                           xFract="0.86445573"
                           y3="1.86929"
                           yFract="0.42255344"
                           z3="4.26459"
                           zFract="0.25324811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.3472"
                           xFract="0.42914579"
                           y3="3.19554"
                           yFract="0.72235139"
                           z3="6.05457"
                           zFract="0.35954415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77302"
                           xFract="0.30651652"
                           y3="4.05084"
                           yFract="0.91569157"
                           z3="16.83318"
                           zFract="0.99962036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.85329"
                           xFract="0.01204448"
                           y3="3.31655"
                           yFract="0.74970519"
                           z3="2.09199"
                           zFract="0.12423059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41267"
                           xFract="0.85842057"
                           y3="1.68405"
                           yFract="0.38067999"
                           z3="12.72825"
                           zFract="0.75585349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59478"
                           xFract="0.45979822"
                           y3="3.03792"
                           yFract="0.68672146"
                           z3="14.73156"
                           zFract="0.87481791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52814"
                           xFract="0.13676227"
                           y3="2.12478"
                           yFract="0.48030606"
                           z3="8.29098"
                           zFract="0.49235097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10268"
                           xFract="0.94664489"
                           y3="3.00154"
                           yFract="0.67849832"
                           z3="10.48579"
                           zFract="0.62268741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65933"
                           xFract="0.33472945"
                           y3="4.10354"
                           yFract="0.92760442"
                           z3="4.09979"
                           zFract="0.24346164"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.28492"
                           xFract="0.94668956"
                           y3="0.95424"
                           yFract="0.21570675"
                           z3="6.22403"
                           zFract="0.36960735"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16628"
                           xFract="0.81967906"
                           y3="1.76804"
                           yFract="0.39966586"
                           z3="0.00841"
                           zFract="0.00049942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12919"
                           xFract="0.55116547"
                           y3="1.18863"
                           yFract="0.26869009"
                           z3="1.94008"
                           zFract="0.11520957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60389"
                           xFract="0.31516985"
                           y3="3.83446"
                           yFract="0.86677894"
                           z3="12.81423"
                           zFract="0.76095932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33506"
                           xFract="0.9335532"
                           y3="0.75117"
                           yFract="0.16980282"
                           z3="14.77122"
                           zFract="0.87717308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73833"
                           xFract="0.61580738"
                           y3="4.16959"
                           yFract="0.94253532"
                           z3="8.37273"
                           zFract="0.4972056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89359"
                           xFract="0.46020849"
                           y3="0.79195"
                           yFract="0.17902059"
                           z3="10.67958"
                           zFract="0.63419542"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63285"
                           xFract="0.32910379"
                           y3="1.81565"
                           yFract="0.41042753"
                           z3="4.0776"
                           zFract="0.24214391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.92709"
                           xFract="0.93567014"
                           y3="3.20857"
                           yFract="0.72529738"
                           z3="6.32751"
                           zFract="0.3757524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88622"
                           xFract="0.80944192"
                           y3="3.89459"
                           yFract="0.88037187"
                           z3="0.0642"
                           zFract="0.00381245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70998"
                           xFract="0.51967121"
                           y3="3.36812"
                           yFract="0.76136315"
                           z3="2.17641"
                           zFract="0.12924378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74121"
                           xFract="0.33164172"
                           y3="1.65042"
                           yFract="0.37307734"
                           z3="12.81171"
                           zFract="0.76080968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10117"
                           xFract="0.94538518"
                           y3="2.99301"
                           yFract="0.67657012"
                           z3="14.69709"
                           zFract="0.87277095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.98199"
                           xFract="0.62232073"
                           y3="2.07314"
                           yFract="0.4686334"
                           z3="8.5067"
                           zFract="0.50516127"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62992"
                           xFract="0.46460225"
                           y3="3.01956"
                           yFract="0.6825712"
                           z3="10.6729"
                           zFract="0.63379873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;s3;s4;s5;s3s6;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s16;s1s2s4s10s17s20;s1s2s9s10s18;s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.901">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93625"
                           xFract="0.84381673"
                           y3="4.11207"
                           yFract="0.9295332"
                           z3="4.17264"
                           zFract="0.24778776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79868"
                           xFract="0.45440255"
                           y3="0.90497"
                           yFract="0.20456872"
                           z3="6.19398"
                           zFract="0.36782287"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58778"
                           xFract="0.3201699"
                           y3="1.81467"
                           yFract="0.41020599"
                           z3="16.81338"
                           zFract="0.99844456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60016"
                           xFract="0.01847788"
                           y3="1.20299"
                           yFract="0.27193557"
                           z3="2.16744"
                           zFract="0.1287111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.10645"
                           xFract="0.83123076"
                           y3="3.70592"
                           yFract="0.83772309"
                           z3="12.55417"
                           zFract="0.74551594"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93738"
                           xFract="0.4803808"
                           y3="0.89458"
                           yFract="0.20222009"
                           z3="14.89118"
                           zFract="0.88429677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.7833"
                           xFract="0.1409356"
                           y3="4.3357"
                           yFract="0.9800839"
                           z3="8.50945"
                           zFract="0.50532457"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44404"
                           xFract="0.9583157"
                           y3="0.7815"
                           yFract="0.17665893"
                           z3="10.39341"
                           zFract="0.61720152"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33199"
                           xFract="0.86218526"
                           y3="1.8571"
                           yFract="0.4197979"
                           z3="4.27257"
                           zFract="0.25372199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.3539"
                           xFract="0.43217087"
                           y3="3.2107"
                           yFract="0.7257783"
                           z3="6.05465"
                           zFract="0.3595489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78179"
                           xFract="0.30384234"
                           y3="4.04237"
                           yFract="0.91377692"
                           z3="0.00033"
                           zFract="0.0000196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.85712"
                           xFract="0.01032834"
                           y3="3.3080"
                           yFract="0.74777246"
                           z3="2.08829"
                           zFract="0.12401086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41995"
                           xFract="0.86109354"
                           y3="1.69509"
                           yFract="0.38317558"
                           z3="12.71525"
                           zFract="0.7550815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58482"
                           xFract="0.45720416"
                           y3="3.03222"
                           yFract="0.68543298"
                           z3="14.72477"
                           zFract="0.87441469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53107"
                           xFract="0.13722173"
                           y3="2.13392"
                           yFract="0.48237216"
                           z3="8.30859"
                           zFract="0.49339672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11676"
                           xFract="0.94988049"
                           y3="3.00578"
                           yFract="0.67945678"
                           z3="10.48223"
                           zFract="0.622476"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65856"
                           xFract="0.33399407"
                           y3="4.0957"
                           yFract="0.92583219"
                           z3="4.09862"
                           zFract="0.24339216"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.28914"
                           xFract="0.94755411"
                           y3="0.95458"
                           yFract="0.2157836"
                           z3="6.22253"
                           zFract="0.36951828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16268"
                           xFract="0.81870531"
                           y3="1.76566"
                           yFract="0.39912786"
                           z3="0.00885"
                           zFract="0.00052555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.12242"
                           xFract="0.55040414"
                           y3="1.19362"
                           yFract="0.26981808"
                           z3="1.93875"
                           zFract="0.11513059"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60144"
                           xFract="0.31532509"
                           y3="3.83159"
                           yFract="0.86613018"
                           z3="12.80727"
                           zFract="0.76054601"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33594"
                           xFract="0.9338984"
                           y3="0.7527"
                           yFract="0.17014867"
                           z3="14.78118"
                           zFract="0.87776454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73845"
                           xFract="0.61678593"
                           y3="4.17804"
                           yFract="0.94444544"
                           z3="8.36423"
                           zFract="0.49670084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89609"
                           xFract="0.46187675"
                           y3="0.80238"
                           yFract="0.18137829"
                           z3="10.68256"
                           zFract="0.63437238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64506"
                           xFract="0.33044633"
                           y3="1.80638"
                           yFract="0.40833205"
                           z3="4.07305"
                           zFract="0.24187371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.93536"
                           xFract="0.93742587"
                           y3="3.20978"
                           yFract="0.72557091"
                           z3="6.32486"
                           zFract="0.37559504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88529"
                           xFract="0.81015615"
                           y3="3.90252"
                           yFract="0.88216444"
                           z3="0.08308"
                           zFract="0.00493362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.70263"
                           xFract="0.51744343"
                           y3="3.36114"
                           yFract="0.75978532"
                           z3="2.18844"
                           zFract="0.12995817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74451"
                           xFract="0.33178252"
                           y3="1.64595"
                           yFract="0.3720669"
                           z3="12.80985"
                           zFract="0.76069922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10082"
                           xFract="0.94518216"
                           y3="2.99182"
                           yFract="0.67630112"
                           z3="14.69596"
                           zFract="0.87270384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="1.99094"
                           xFract="0.62408639"
                           y3="2.07326"
                           yFract="0.46866053"
                           z3="8.49921"
                           zFract="0.50471648"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61958"
                           xFract="0.46327541"
                           y3="3.02573"
                           yFract="0.68396592"
                           z3="10.67284"
                           zFract="0.63379517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;;s4s11;s5;s3s6;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s16;s1s2s4s10s17s20;s1s2s9s10s18;s11s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.902">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9361"
                           xFract="0.84364948"
                           y3="4.11085"
                           yFract="0.92925742"
                           z3="4.17345"
                           zFract="0.24783586"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79852"
                           xFract="0.4539067"
                           y3="0.90086"
                           yFract="0.20363966"
                           z3="6.20069"
                           zFract="0.36822133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58099"
                           xFract="0.31825745"
                           y3="1.80951"
                           yFract="0.40903958"
                           z3="16.81661"
                           zFract="0.99863637"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.60036"
                           xFract="0.0178962"
                           y3="1.19819"
                           yFract="0.27085053"
                           z3="2.16161"
                           zFract="0.12836489"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.09571"
                           xFract="0.82928761"
                           y3="3.70733"
                           yFract="0.83804182"
                           z3="12.55487"
                           zFract="0.74555751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92984"
                           xFract="0.47711554"
                           y3="0.87875"
                           yFract="0.19864172"
                           z3="14.8889"
                           zFract="0.88416138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.77446"
                           xFract="0.14526574"
                           y3="4.3587"
                           yFract="0.98528305"
                           z3="8.50243"
                           zFract="0.5049077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4457"
                           xFract="0.9582383"
                           y3="0.77794"
                           yFract="0.17585419"
                           z3="10.3841"
                           zFract="0.61664866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32594"
                           xFract="0.85969318"
                           y3="1.84553"
                           yFract="0.4171825"
                           z3="4.27969"
                           zFract="0.25414481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.36136"
                           xFract="0.43522606"
                           y3="3.22481"
                           yFract="0.72896787"
                           z3="6.05584"
                           zFract="0.35961957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78966"
                           xFract="0.30124941"
                           y3="4.03306"
                           yFract="0.9116724"
                           z3="0.00732"
                           zFract="0.00043469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86093"
                           xFract="0.00872349"
                           y3="3.3004"
                           yFract="0.74605449"
                           z3="2.08489"
                           zFract="0.12380896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42652"
                           xFract="0.86341954"
                           y3="1.70429"
                           yFract="0.38525524"
                           z3="12.70122"
                           zFract="0.75424835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57479"
                           xFract="0.45464273"
                           y3="3.02693"
                           yFract="0.68423717"
                           z3="14.71886"
                           zFract="0.87406374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53436"
                           xFract="0.13758472"
                           y3="2.14283"
                           yFract="0.48438626"
                           z3="8.32631"
                           zFract="0.494449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13168"
                           xFract="0.95322514"
                           y3="3.00953"
                           yFract="0.68030447"
                           z3="10.47903"
                           zFract="0.62228597"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65778"
                           xFract="0.3332923"
                           y3="4.08814"
                           yFract="0.92412325"
                           z3="4.09704"
                           zFract="0.24329833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.29378"
                           xFract="0.94848394"
                           y3="0.95477"
                           yFract="0.21582655"
                           z3="6.22203"
                           zFract="0.36948859"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16011"
                           xFract="0.81794789"
                           y3="1.76341"
                           yFract="0.39861925"
                           z3="0.00847"
                           zFract="0.00050298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.11377"
                           xFract="0.54917418"
                           y3="1.19772"
                           yFract="0.27074488"
                           z3="1.93919"
                           zFract="0.11515672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59813"
                           xFract="0.3157572"
                           y3="3.82968"
                           yFract="0.86569842"
                           z3="12.79953"
                           zFract="0.76008638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33805"
                           xFract="0.93450813"
                           y3="0.75444"
                           yFract="0.170542"
                           z3="14.79106"
                           zFract="0.87835126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73873"
                           xFract="0.61792466"
                           y3="4.18763"
                           yFract="0.94661326"
                           z3="8.35573"
                           zFract="0.49619608"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8986"
                           xFract="0.46351646"
                           y3="0.81254"
                           yFract="0.18367496"
                           z3="10.68545"
                           zFract="0.634544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65843"
                           xFract="0.3320623"
                           y3="1.79752"
                           yFract="0.40632926"
                           z3="4.06929"
                           zFract="0.24165043"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.94359"
                           xFract="0.93912857"
                           y3="3.21059"
                           yFract="0.72575401"
                           z3="6.32251"
                           zFract="0.37545548"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88391"
                           xFract="0.8108501"
                           y3="3.91105"
                           yFract="0.88409265"
                           z3="0.10146"
                           zFract="0.00602509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.69526"
                           xFract="0.51521625"
                           y3="3.3542"
                           yFract="0.75821653"
                           z3="2.1994"
                           zFract="0.13060901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74799"
                           xFract="0.33186588"
                           y3="1.64066"
                           yFract="0.3708711"
                           z3="12.80721"
                           zFract="0.76054245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10091"
                           xFract="0.945193"
                           y3="2.99176"
                           yFract="0.67628756"
                           z3="14.69582"
                           zFract="0.87269553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.00011"
                           xFract="0.62588043"
                           y3="2.07325"
                           yFract="0.46865827"
                           z3="8.49136"
                           zFract="0.50425032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60879"
                           xFract="0.46182091"
                           y3="3.03155"
                           yFract="0.68528153"
                           z3="10.67223"
                           zFract="0.63375895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;;s4s11;s5;s3s6;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.903">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93605"
                           xFract="0.84338538"
                           y3="4.1086"
                           yFract="0.9287488"
                           z3="4.17422"
                           zFract="0.24788158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79766"
                           xFract="0.45339135"
                           y3="0.89779"
                           yFract="0.20294568"
                           z3="6.20808"
                           zFract="0.36866018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57384"
                           xFract="0.3162587"
                           y3="1.80421"
                           yFract="0.40784151"
                           z3="16.82029"
                           zFract="0.99885491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59998"
                           xFract="0.01733878"
                           y3="1.1926"
                           yFract="0.26958691"
                           z3="2.15476"
                           zFract="0.12795811"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.08397"
                           xFract="0.82731032"
                           y3="3.71017"
                           yFract="0.8386838"
                           z3="12.55594"
                           zFract="0.74562105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92152"
                           xFract="0.47368177"
                           y3="0.86278"
                           yFract="0.19503171"
                           z3="14.88554"
                           zFract="0.88396185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.7659"
                           xFract="0.14953993"
                           y3="4.38169"
                           yFract="0.99047994"
                           z3="8.49476"
                           zFract="0.50445222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.44729"
                           xFract="0.95818449"
                           y3="0.77471"
                           yFract="0.17512405"
                           z3="10.37565"
                           zFract="0.61614686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31852"
                           xFract="0.85700864"
                           y3="1.83463"
                           yFract="0.41471855"
                           z3="4.28586"
                           zFract="0.25451121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.36959"
                           xFract="0.4382941"
                           y3="3.2377"
                           yFract="0.73188165"
                           z3="6.05808"
                           zFract="0.35975259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79658"
                           xFract="0.29875769"
                           y3="4.0230"
                           yFract="0.90939834"
                           z3="0.01453"
                           zFract="0.00086285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.8647"
                           xFract="0.00723271"
                           y3="3.29374"
                           yFract="0.74454899"
                           z3="2.0819"
                           zFract="0.1236314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43236"
                           xFract="0.86539015"
                           y3="1.71161"
                           yFract="0.38690993"
                           z3="12.68631"
                           zFract="0.75336293"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56478"
                           xFract="0.45212931"
                           y3="3.02203"
                           yFract="0.68312953"
                           z3="14.71392"
                           zFract="0.87377038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53798"
                           xFract="0.13786276"
                           y3="2.15156"
                           yFract="0.48635968"
                           z3="8.34402"
                           zFract="0.49550069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14726"
                           xFract="0.95665266"
                           y3="3.01287"
                           yFract="0.68105948"
                           z3="10.47618"
                           zFract="0.62211673"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65705"
                           xFract="0.33260786"
                           y3="4.08082"
                           yFract="0.92246857"
                           z3="4.09511"
                           zFract="0.24318372"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.2989"
                           xFract="0.94950095"
                           y3="0.9549"
                           yFract="0.21585594"
                           z3="6.22261"
                           zFract="0.36952303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15849"
                           xFract="0.81739114"
                           y3="1.76129"
                           yFract="0.39814002"
                           z3="0.00724"
                           zFract="0.00042994"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.10333"
                           xFract="0.54748077"
                           y3="1.20082"
                           yFract="0.27144563"
                           z3="1.94137"
                           zFract="0.11528618"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59403"
                           xFract="0.31645585"
                           y3="3.82876"
                           yFract="0.86549046"
                           z3="12.79103"
                           zFract="0.75958162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34127"
                           xFract="0.9353555"
                           y3="0.75636"
                           yFract="0.17097602"
                           z3="14.80076"
                           zFract="0.87892728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73924"
                           xFract="0.61922821"
                           y3="4.19828"
                           yFract="0.94902069"
                           z3="8.34726"
                           zFract="0.49569309"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90111"
                           xFract="0.46512904"
                           y3="0.82246"
                           yFract="0.18591737"
                           z3="10.6882"
                           zFract="0.63470731"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67278"
                           xFract="0.3339176"
                           y3="1.78908"
                           yFract="0.4044214"
                           z3="4.06638"
                           zFract="0.24147762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.95176"
                           xFract="0.94077318"
                           y3="3.21099"
                           yFract="0.72584443"
                           z3="6.32047"
                           zFract="0.37533434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.88197"
                           xFract="0.81148754"
                           y3="3.92005"
                           yFract="0.8861271"
                           z3="0.11924"
                           zFract="0.00708094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68788"
                           xFract="0.51299841"
                           y3="3.34736"
                           yFract="0.75667035"
                           z3="2.20923"
                           zFract="0.13119276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75164"
                           xFract="0.33189436"
                           y3="1.63459"
                           yFract="0.36949898"
                           z3="12.8038"
                           zFract="0.76033995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10133"
                           xFract="0.9453826"
                           y3="2.99271"
                           yFract="0.6765023"
                           z3="14.6966"
                           zFract="0.87274185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.00947"
                           xFract="0.62771504"
                           y3="2.07327"
                           yFract="0.4686628"
                           z3="8.48319"
                           zFract="0.50376515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59768"
                           xFract="0.46026082"
                           y3="3.03699"
                           yFract="0.68651124"
                           z3="10.67103"
                           zFract="0.63368769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;;s4s11;s5;s3s6;s7s10;s5s8s13;s1s10s12;s2s9;;s19;s14;s6s13;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.904">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93614"
                           xFract="0.84303341"
                           y3="4.10533"
                           yFract="0.92800962"
                           z3="4.17493"
                           zFract="0.24792375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79613"
                           xFract="0.45286917"
                           y3="0.89582"
                           yFract="0.20250037"
                           z3="6.21608"
                           zFract="0.36913525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56645"
                           xFract="0.31420392"
                           y3="1.79883"
                           yFract="0.40662536"
                           z3="16.82435"
                           zFract="0.999096"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59908"
                           xFract="0.01679613"
                           y3="1.18624"
                           yFract="0.26814923"
                           z3="2.14706"
                           zFract="0.12750086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.07137"
                           xFract="0.82532065"
                           y3="3.71439"
                           yFract="0.83963773"
                           z3="12.55734"
                           zFract="0.74570419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91251"
                           xFract="0.47011179"
                           y3="0.8468"
                           yFract="0.19141943"
                           z3="14.8812"
                           zFract="0.88370412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="-1.75768"
                           xFract="0.15372722"
                           y3="4.4045"
                           yFract="0.99563614"
                           z3="8.48651"
                           zFract="0.50396231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4488"
                           xFract="0.95814667"
                           y3="0.77176"
                           yFract="0.17445721"
                           z3="10.36811"
                           zFract="0.61569911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30987"
                           xFract="0.85416355"
                           y3="1.82444"
                           yFract="0.4124151"
                           z3="4.29101"
                           zFract="0.25481703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.37857"
                           xFract="0.44135525"
                           y3="3.24923"
                           yFract="0.73448801"
                           z3="6.06131"
                           zFract="0.3599444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80248"
                           xFract="0.29639331"
                           y3="4.0123"
                           yFract="0.9069796"
                           z3="0.0219"
                           zFract="0.00130051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.86842"
                           xFract="0.00585683"
                           y3="3.28801"
                           yFract="0.74325373"
                           z3="2.07944"
                           zFract="0.12348532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43747"
                           xFract="0.86700424"
                           y3="1.71704"
                           yFract="0.38813738"
                           z3="12.67068"
                           zFract="0.75243476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55491"
                           xFract="0.4496851"
                           y3="3.0175"
                           yFract="0.68210552"
                           z3="14.70999"
                           zFract="0.873537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54186"
                           xFract="0.13807407"
                           y3="2.16015"
                           yFract="0.48830144"
                           z3="8.36156"
                           zFract="0.49654228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16332"
                           xFract="0.96013572"
                           y3="3.01587"
                           yFract="0.68173763"
                           z3="10.47362"
                           zFract="0.62196471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6564"
                           xFract="0.3319315"
                           y3="4.07371"
                           yFract="0.92086135"
                           z3="4.09289"
                           zFract="0.24305189"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.30455"
                           xFract="0.9506251"
                           y3="0.95506"
                           yFract="0.21589211"
                           z3="6.22434"
                           zFract="0.36962576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15766"
                           xFract="0.81699808"
                           y3="1.75925"
                           yFract="0.39767888"
                           z3="0.00519"
                           zFract="0.0003082"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.09121"
                           xFract="0.54534207"
                           y3="1.20289"
                           yFract="0.27191355"
                           z3="1.94521"
                           zFract="0.11551421"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58922"
                           xFract="0.31740878"
                           y3="3.82886"
                           yFract="0.86551306"
                           z3="12.78183"
                           zFract="0.75903528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34549"
                           xFract="0.93641333"
                           y3="0.75841"
                           yFract="0.17143942"
                           z3="14.8102"
                           zFract="0.87948786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74002"
                           xFract="0.620692"
                           y3="4.20988"
                           yFract="0.95164287"
                           z3="8.33888"
                           zFract="0.49519546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90363"
                           xFract="0.46671645"
                           y3="0.83214"
                           yFract="0.18810553"
                           z3="10.69076"
                           zFract="0.63485933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68792"
                           xFract="0.33597728"
                           y3="1.78108"
                           yFract="0.402613"
                           z3="4.0644"
                           zFract="0.24136004"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.95987"
                           xFract="0.94235857"
                           y3="3.21097"
                           yFract="0.72583991"
                           z3="6.31877"
                           zFract="0.37523339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8794"
                           xFract="0.81204234"
                           y3="3.92941"
                           yFract="0.88824292"
                           z3="0.13633"
                           zFract="0.00809581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.68051"
                           xFract="0.51080062"
                           y3="3.34068"
                           yFract="0.75516033"
                           z3="2.21784"
                           zFract="0.13170405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75546"
                           xFract="0.33186909"
                           y3="1.62775"
                           yFract="0.3679528"
                           z3="12.79965"
                           zFract="0.76009351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10198"
                           xFract="0.94571781"
                           y3="2.99455"
                           yFract="0.67691824"
                           z3="14.69824"
                           zFract="0.87283924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.01898"
                           xFract="0.62960276"
                           y3="2.0735"
                           yFract="0.46871479"
                           z3="8.47478"
                           zFract="0.50326573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.58643"
                           xFract="0.45863038"
                           y3="3.04205"
                           yFract="0.68765505"
                           z3="10.66921"
                           zFract="0.63357961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;;s1s2;s1;;s4s11;s5s8;s3s6;s7;s5s8s13;s1s10s12;s2s9;;s19;s5s14;s6s13;s7s10s15;s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.905">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93639"
                           xFract="0.842602"
                           y3="4.10108"
                           yFract="0.92704891"
                           z3="4.17557"
                           zFract="0.24796175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79396"
                           xFract="0.45234716"
                           y3="0.89496"
                           yFract="0.20230596"
                           z3="6.22459"
                           zFract="0.36964061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55895"
                           xFract="0.31212874"
                           y3="1.79346"
                           yFract="0.40541147"
                           z3="16.8287"
                           zFract="0.99935432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59775"
                           xFract="0.01625741"
                           y3="1.17917"
                           yFract="0.26655106"
                           z3="2.13866"
                           zFract="0.12700203"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.05804"
                           xFract="0.823335"
                           y3="3.71991"
                           yFract="0.84088552"
                           z3="12.55903"
                           zFract="0.74580454"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90293"
                           xFract="0.46644378"
                           y3="0.83094"
                           yFract="0.18783427"
                           z3="14.87596"
                           zFract="0.88339295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.80417"
                           xFract="0.15778307"
                           y3="0.00314"
                           yFract="0.00070997"
                           z3="8.47776"
                           zFract="0.5034427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45024"
                           xFract="0.95812114"
                           y3="0.76904"
                           yFract="0.17384235"
                           z3="10.36154"
                           zFract="0.61530895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30014"
                           xFract="0.85118728"
                           y3="1.81496"
                           yFract="0.41027215"
                           z3="4.29507"
                           zFract="0.25505813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.38827"
                           xFract="0.44438894"
                           y3="3.25927"
                           yFract="0.73675755"
                           z3="6.06545"
                           zFract="0.36019025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80731"
                           xFract="0.29417736"
                           y3="4.00106"
                           yFract="0.9044388"
                           z3="0.02933"
                           zFract="0.00174173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87208"
                           xFract="0.00459555"
                           y3="3.28319"
                           yFract="0.74216416"
                           z3="2.07759"
                           zFract="0.12337546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44183"
                           xFract="0.86826127"
                           y3="1.72061"
                           yFract="0.38894438"
                           z3="12.65448"
                           zFract="0.75147274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54528"
                           xFract="0.44733083"
                           y3="3.01335"
                           yFract="0.68116741"
                           z3="14.70711"
                           zFract="0.87336597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54593"
                           xFract="0.13823916"
                           y3="2.16866"
                           yFract="0.49022513"
                           z3="8.37879"
                           zFract="0.49756547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17966"
                           xFract="0.96364533"
                           y3="3.01862"
                           yFract="0.68235927"
                           z3="10.47133"
                           zFract="0.62182872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65588"
                           xFract="0.33124664"
                           y3="4.06675"
                           yFract="0.91928805"
                           z3="4.09047"
                           zFract="0.24290818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.31074"
                           xFract="0.95186853"
                           y3="0.95534"
                           yFract="0.21595541"
                           z3="6.22724"
                           zFract="0.36979798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15747"
                           xFract="0.81673822"
                           y3="1.75728"
                           yFract="0.39723356"
                           z3="0.00236"
                           zFract="0.00014015"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07758"
                           xFract="0.54278795"
                           y3="1.2039"
                           yFract="0.27214186"
                           z3="1.9506"
                           zFract="0.11583429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58379"
                           xFract="0.31859724"
                           y3="3.82997"
                           yFract="0.86576398"
                           z3="12.77195"
                           zFract="0.75844857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35055"
                           xFract="0.93764577"
                           y3="0.76055"
                           yFract="0.17192317"
                           z3="14.81928"
                           zFract="0.88002707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74112"
                           xFract="0.62231564"
                           y3="4.22234"
                           yFract="0.95445945"
                           z3="8.33064"
                           zFract="0.49470613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90614"
                           xFract="0.4682793"
                           y3="0.84162"
                           yFract="0.19024849"
                           z3="10.69306"
                           zFract="0.63499591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70362"
                           xFract="0.33819857"
                           y3="1.77354"
                           yFract="0.40090859"
                           z3="4.06337"
                           zFract="0.24129888"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.96791"
                           xFract="0.94388279"
                           y3="3.21053"
                           yFract="0.72574045"
                           z3="6.31741"
                           zFract="0.37515263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.87615"
                           xFract="0.81249115"
                           y3="3.93901"
                           yFract="0.890413"
                           z3="0.15264"
                           zFract="0.00906436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.67318"
                           xFract="0.50863552"
                           y3="3.33422"
                           yFract="0.75370005"
                           z3="2.22519"
                           zFract="0.13214052"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75943"
                           xFract="0.33179294"
                           y3="1.6202"
                           yFract="0.36624612"
                           z3="12.7948"
                           zFract="0.75980549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10275"
                           xFract="0.94616241"
                           y3="2.99715"
                           yFract="0.67750597"
                           z3="14.70064"
                           zFract="0.87298176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.02859"
                           xFract="0.63155188"
                           y3="2.0741"
                           yFract="0.46885042"
                           z3="8.4662"
                           zFract="0.50275622"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5752"
                           xFract="0.45695524"
                           y3="3.04668"
                           yFract="0.68870166"
                           z3="10.66677"
                           zFract="0.63343471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s1s2;s1;;s4s11;s5s8;s3s6;s7;s5s8s13;s1s10s12;s2s9;;s4s19;s5s14;s6s13;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11s19;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s22;s2s7s15s16s23s24s26;s5s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.906">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93682"
                           xFract="0.8421041"
                           y3="4.09593"
                           yFract="0.92588475"
                           z3="4.17613"
                           zFract="0.24799501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79121"
                           xFract="0.45183932"
                           y3="0.89523"
                           yFract="0.20236699"
                           z3="6.23351"
                           zFract="0.37017031"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55146"
                           xFract="0.31006343"
                           y3="1.78816"
                           yFract="0.40421341"
                           z3="16.83328"
                           zFract="0.9996263"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59608"
                           xFract="0.01570952"
                           y3="1.17143"
                           yFract="0.26480143"
                           z3="2.12976"
                           zFract="0.12647352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.04414"
                           xFract="0.8213734"
                           y3="3.72663"
                           yFract="0.84240457"
                           z3="12.56099"
                           zFract="0.74592094"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8929"
                           xFract="0.46271481"
                           y3="0.81532"
                           yFract="0.18430337"
                           z3="14.86993"
                           zFract="0.88303487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.8114"
                           xFract="0.16167709"
                           y3="0.02507"
                           yFract="0.00566725"
                           z3="8.46859"
                           zFract="0.50289815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45162"
                           xFract="0.95810196"
                           y3="0.76648"
                           yFract="0.17326366"
                           z3="10.35599"
                           zFract="0.61497937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28951"
                           xFract="0.8481162"
                           y3="1.8062"
                           yFract="0.40829195"
                           z3="4.29804"
                           zFract="0.2552345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.39865"
                           xFract="0.44737717"
                           y3="3.26773"
                           yFract="0.73866994"
                           z3="6.07043"
                           zFract="0.36048598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81101"
                           xFract="0.29213742"
                           y3="3.98942"
                           yFract="0.90180758"
                           z3="0.03676"
                           zFract="0.00218295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87568"
                           xFract="0.00344095"
                           y3="3.27921"
                           yFract="0.74126449"
                           z3="2.07645"
                           zFract="0.12330776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44543"
                           xFract="0.86916721"
                           y3="1.72239"
                           yFract="0.38934675"
                           z3="12.63789"
                           zFract="0.75048756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5360"
                           xFract="0.44508464"
                           y3="3.00955"
                           yFract="0.68030842"
                           z3="14.70528"
                           zFract="0.8732573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.55011"
                           xFract="0.13837818"
                           y3="2.17713"
                           yFract="0.49213977"
                           z3="8.39556"
                           zFract="0.49856134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19608"
                           xFract="0.96715027"
                           y3="3.02119"
                           yFract="0.68294022"
                           z3="10.46927"
                           zFract="0.62170639"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65552"
                           xFract="0.3305429"
                           y3="4.0599"
                           yFract="0.91773961"
                           z3="4.08795"
                           zFract="0.24275853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.31749"
                           xFract="0.95324307"
                           y3="0.95581"
                           yFract="0.21606165"
                           z3="6.23129"
                           zFract="0.37003848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15775"
                           xFract="0.81657151"
                           y3="1.75532"
                           yFract="0.3967905"
                           z3="16.83841"
                           zFract="0.99993094"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06261"
                           xFract="0.53984831"
                           y3="1.20382"
                           yFract="0.27212377"
                           z3="1.95739"
                           zFract="0.11623751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57784"
                           xFract="0.31999713"
                           y3="3.83205"
                           yFract="0.86623417"
                           z3="12.76148"
                           zFract="0.75782682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35633"
                           xFract="0.93902708"
                           y3="0.76276"
                           yFract="0.17242274"
                           z3="14.82794"
                           zFract="0.88054133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74258"
                           xFract="0.62409338"
                           y3="4.23554"
                           yFract="0.95744331"
                           z3="8.32259"
                           zFract="0.49422809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90866"
                           xFract="0.46982263"
                           y3="0.85091"
                           yFract="0.19234849"
                           z3="10.69506"
                           zFract="0.63511468"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71967"
                           xFract="0.34054038"
                           y3="1.76646"
                           yFract="0.39930816"
                           z3="4.06335"
                           zFract="0.24129769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.97588"
                           xFract="0.94534809"
                           y3="3.20969"
                           yFract="0.72555057"
                           z3="6.31639"
                           zFract="0.37509205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.87217"
                           xFract="0.81281061"
                           y3="3.94873"
                           yFract="0.8926102"
                           z3="0.16804"
                           zFract="0.00997888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.66593"
                           xFract="0.50651434"
                           y3="3.32801"
                           yFract="0.75229628"
                           z3="2.23122"
                           zFract="0.13249861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76352"
                           xFract="0.33166907"
                           y3="1.61202"
                           yFract="0.36439703"
                           z3="12.7893"
                           zFract="0.75947888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10356"
                           xFract="0.94668832"
                           y3="3.0004"
                           yFract="0.67824063"
                           z3="14.70368"
                           zFract="0.87316229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.03828"
                           xFract="0.63357769"
                           y3="2.07524"
                           yFract="0.46910812"
                           z3="8.45752"
                           zFract="0.50224077"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56417"
                           xFract="0.45527066"
                           y3="3.05088"
                           yFract="0.68965106"
                           z3="10.66369"
                           zFract="0.63325181"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s1s2;s1;;s4s11;s5s8;s3s6;s7;s5s8s13;s1s10s12;s2s9;s3s6;s4;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.907">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93745"
                           xFract="0.84155041"
                           y3="4.08994"
                           yFract="0.92453071"
                           z3="4.17663"
                           zFract="0.2480247"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78795"
                           xFract="0.4513571"
                           y3="0.89661"
                           yFract="0.20267894"
                           z3="6.24272"
                           zFract="0.37071724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54414"
                           xFract="0.30804609"
                           y3="1.78299"
                           yFract="0.40304473"
                           z3="16.8380"
                           zFract="0.99990659"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59419"
                           xFract="0.01513802"
                           y3="1.1631"
                           yFract="0.26291844"
                           z3="2.12056"
                           zFract="0.12592718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.02982"
                           xFract="0.81945165"
                           y3="3.73443"
                           yFract="0.84416776"
                           z3="12.56319"
                           zFract="0.74605158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88253"
                           xFract="0.45895996"
                           y3="0.80006"
                           yFract="0.18085385"
                           z3="14.86323"
                           zFract="0.88263699"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81801"
                           xFract="0.16537288"
                           y3="0.04632"
                           yFract="0.01047081"
                           z3="8.45909"
                           zFract="0.502334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45297"
                           xFract="0.95809046"
                           y3="0.76404"
                           yFract="0.1727121"
                           z3="10.3515"
                           zFract="0.61471274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27816"
                           xFract="0.84498328"
                           y3="1.79814"
                           yFract="0.40646998"
                           z3="4.29991"
                           zFract="0.25534555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.40963"
                           xFract="0.4502975"
                           y3="3.27455"
                           yFract="0.7402116"
                           z3="6.07615"
                           zFract="0.36082566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81355"
                           xFract="0.29029518"
                           y3="3.97752"
                           yFract="0.89911758"
                           z3="0.04409"
                           zFract="0.00261824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.87923"
                           xFract="0.00238092"
                           y3="3.27598"
                           yFract="0.74053434"
                           z3="2.07609"
                           zFract="0.12328638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44827"
                           xFract="0.86973335"
                           y3="1.72248"
                           yFract="0.38936709"
                           z3="12.62109"
                           zFract="0.74948991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52717"
                           xFract="0.44296384"
                           y3="3.00608"
                           yFract="0.67952402"
                           z3="14.70449"
                           zFract="0.87321039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5543"
                           xFract="0.13851864"
                           y3="2.18563"
                           yFract="0.49406119"
                           z3="8.41174"
                           zFract="0.49952217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21237"
                           xFract="0.97062184"
                           y3="3.02369"
                           yFract="0.68350535"
                           z3="10.46743"
                           zFract="0.62159712"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65532"
                           xFract="0.32981461"
                           y3="4.05311"
                           yFract="0.91620473"
                           z3="4.08546"
                           zFract="0.24261067"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.32477"
                           xFract="0.95475074"
                           y3="0.95654"
                           yFract="0.21622667"
                           z3="6.23642"
                           zFract="0.37034312"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1583"
                           xFract="0.81645652"
                           y3="1.75335"
                           yFract="0.39634519"
                           z3="16.83428"
                           zFract="0.99968569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04652"
                           xFract="0.53656734"
                           y3="1.20266"
                           yFract="0.27186155"
                           z3="1.96542"
                           zFract="0.11671436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57147"
                           xFract="0.32158097"
                           y3="3.83503"
                           yFract="0.8669078"
                           z3="12.75049"
                           zFract="0.75717419"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36267"
                           xFract="0.94052027"
                           y3="0.76499"
                           yFract="0.17292683"
                           z3="14.83608"
                           zFract="0.88102472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74441"
                           xFract="0.62601364"
                           y3="4.24936"
                           yFract="0.96056732"
                           z3="8.3148"
                           zFract="0.49376549"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91115"
                           xFract="0.47134087"
                           y3="0.86003"
                           yFract="0.19441007"
                           z3="10.69666"
                           zFract="0.6352097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73581"
                           xFract="0.34295519"
                           y3="1.75987"
                           yFract="0.3978185"
                           z3="4.06433"
                           zFract="0.24135588"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.98379"
                           xFract="0.94675418"
                           y3="3.20843"
                           yFract="0.72526575"
                           z3="6.31571"
                           zFract="0.37505167"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.86744"
                           xFract="0.81297872"
                           y3="3.95841"
                           yFract="0.89479836"
                           z3="0.18246"
                           zFract="0.01083519"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.65877"
                           xFract="0.50444468"
                           y3="3.3221"
                           yFract="0.75096032"
                           z3="2.23588"
                           zFract="0.13277534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76768"
                           xFract="0.33149787"
                           y3="1.6033"
                           yFract="0.36242588"
                           z3="12.78321"
                           zFract="0.75911723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10432"
                           xFract="0.94726207"
                           y3="3.00416"
                           yFract="0.67909058"
                           z3="14.70726"
                           zFract="0.87337488"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0480"
                           xFract="0.63568962"
                           y3="2.07709"
                           yFract="0.46952632"
                           z3="8.44884"
                           zFract="0.50172531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55351"
                           xFract="0.45360991"
                           y3="3.05465"
                           yFract="0.69050327"
                           z3="10.65996"
                           zFract="0.63303031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s1s2;s1;;s4s11;s5s8;s3s6;s7;s5s8s13;s1s10s12;s2s9;s3s6;s4;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s11;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s16s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.908">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93829"
                           xFract="0.84095532"
                           y3="4.08322"
                           yFract="0.92301166"
                           z3="4.17706"
                           zFract="0.24805023"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78427"
                           xFract="0.45091134"
                           y3="0.89904"
                           yFract="0.20322824"
                           z3="6.25208"
                           zFract="0.37127307"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53711"
                           xFract="0.306107"
                           y3="1.77801"
                           yFract="0.401919"
                           z3="0.00322"
                           zFract="0.00019122"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59219"
                           xFract="0.01453154"
                           y3="1.15427"
                           yFract="0.26092242"
                           z3="2.11128"
                           zFract="0.1253761"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.01527"
                           xFract="0.81759224"
                           y3="3.74318"
                           yFract="0.84614569"
                           z3="12.56561"
                           zFract="0.74619529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87195"
                           xFract="0.45521826"
                           y3="0.78528"
                           yFract="0.17751283"
                           z3="14.85598"
                           zFract="0.88220646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82391"
                           xFract="0.16883248"
                           y3="0.06671"
                           yFract="0.01507997"
                           z3="8.44939"
                           zFract="0.50175797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4543"
                           xFract="0.95807843"
                           y3="0.76163"
                           yFract="0.17216732"
                           z3="10.34811"
                           zFract="0.61451143"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2663"
                           xFract="0.84182626"
                           y3="1.79075"
                           yFract="0.40479947"
                           z3="4.30069"
                           zFract="0.25539187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.42116"
                           xFract="0.45313788"
                           y3="3.27971"
                           yFract="0.74137802"
                           z3="6.08254"
                           zFract="0.36120512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81493"
                           xFract="0.28866533"
                           y3="3.96549"
                           yFract="0.8963982"
                           z3="0.05125"
                           zFract="0.00304343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.88273"
                           xFract="0.0014064"
                           y3="3.27342"
                           yFract="0.73995566"
                           z3="2.07656"
                           zFract="0.12331429"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45036"
                           xFract="0.86997522"
                           y3="1.7210"
                           yFract="0.38903254"
                           z3="12.60425"
                           zFract="0.74848989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51886"
                           xFract="0.44097762"
                           y3="3.0029"
                           yFract="0.67880518"
                           z3="14.70468"
                           zFract="0.87322167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.55843"
                           xFract="0.13867989"
                           y3="2.19421"
                           yFract="0.4960007"
                           z3="8.42719"
                           zFract="0.50043965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22832"
                           xFract="0.97402685"
                           y3="3.02619"
                           yFract="0.68407048"
                           z3="10.46578"
                           zFract="0.62149914"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65529"
                           xFract="0.32905417"
                           y3="4.04633"
                           yFract="0.91467211"
                           z3="4.08312"
                           zFract="0.24247171"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.33257"
                           xFract="0.95639752"
                           y3="0.9576"
                           yFract="0.21646628"
                           z3="6.24257"
                           zFract="0.37070833"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15893"
                           xFract="0.81635154"
                           y3="1.75133"
                           yFract="0.39588857"
                           z3="16.82967"
                           zFract="0.99941193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02954"
                           xFract="0.53299121"
                           y3="1.20043"
                           yFract="0.27135746"
                           z3="1.97449"
                           zFract="0.11725297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56481"
                           xFract="0.323312"
                           y3="3.83881"
                           yFract="0.86776227"
                           z3="12.73909"
                           zFract="0.75649721"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36943"
                           xFract="0.94209682"
                           y3="0.76723"
                           yFract="0.17343318"
                           z3="14.84362"
                           zFract="0.88147247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74664"
                           xFract="0.62806872"
                           y3="4.26368"
                           yFract="0.96380435"
                           z3="8.30734"
                           zFract="0.49332249"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91364"
                           xFract="0.47284103"
                           y3="0.86899"
                           yFract="0.19643547"
                           z3="10.69779"
                           zFract="0.6352768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.7518"
                           xFract="0.34539488"
                           y3="1.75376"
                           yFract="0.39643734"
                           z3="4.06632"
                           zFract="0.24147406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.99166"
                           xFract="0.94810836"
                           y3="3.20678"
                           yFract="0.72489277"
                           z3="6.31535"
                           zFract="0.3750303"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.86196"
                           xFract="0.8129808"
                           y3="3.96792"
                           yFract="0.8969481"
                           z3="0.19577"
                           zFract="0.01162559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.65174"
                           xFract="0.50243665"
                           y3="3.31651"
                           yFract="0.7496967"
                           z3="2.23915"
                           zFract="0.13296952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77188"
                           xFract="0.3312859"
                           y3="1.59415"
                           yFract="0.36035752"
                           z3="12.77661"
                           zFract="0.7587253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10495"
                           xFract="0.94785446"
                           y3="3.00831"
                           yFract="0.68002868"
                           z3="14.71123"
                           zFract="0.87361064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05771"
                           xFract="0.63789679"
                           y3="2.0798"
                           yFract="0.47013891"
                           z3="8.44022"
                           zFract="0.50121342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.54342"
                           xFract="0.45200876"
                           y3="3.05796"
                           yFract="0.69125149"
                           z3="10.65559"
                           zFract="0.6327708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1;s3;s4s11;s5s8;s6;s7;s5s8s13;s1s10s12;s2s9;s6;s3s4;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.909">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93932"
                           xFract="0.84032509"
                           y3="4.07586"
                           yFract="0.92134793"
                           z3="4.17743"
                           zFract="0.24807221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78026"
                           xFract="0.45051513"
                           y3="0.90248"
                           yFract="0.20400585"
                           z3="6.26148"
                           zFract="0.37183128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53051"
                           xFract="0.30427808"
                           y3="1.77326"
                           yFract="0.40084526"
                           z3="0.00801"
                           zFract="0.00047567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59019"
                           xFract="0.01387758"
                           y3="1.14502"
                           yFract="0.25883146"
                           z3="2.10212"
                           zFract="0.12483214"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00063"
                           xFract="0.81580676"
                           y3="3.75274"
                           yFract="0.84830672"
                           z3="12.5682"
                           zFract="0.74634909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86129"
                           xFract="0.45152871"
                           y3="0.7711"
                           yFract="0.17430744"
                           z3="14.8483"
                           zFract="0.88175039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82902"
                           xFract="0.17202665"
                           y3="0.08612"
                           yFract="0.0194676"
                           z3="8.43959"
                           zFract="0.50117601"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45564"
                           xFract="0.95806837"
                           y3="0.75922"
                           yFract="0.17162254"
                           z3="10.34584"
                           zFract="0.61437663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25413"
                           xFract="0.83867862"
                           y3="1.78398"
                           yFract="0.40326911"
                           z3="4.30042"
                           zFract="0.25537584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.43314"
                           xFract="0.45587986"
                           y3="3.28322"
                           yFract="0.74217146"
                           z3="6.08948"
                           zFract="0.36161725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81513"
                           xFract="0.28726874"
                           y3="3.95348"
                           yFract="0.89368335"
                           z3="0.05815"
                           zFract="0.00345318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="-1.88622"
                           xFract="0.000496"
                           y3="3.27141"
                           yFract="0.73950129"
                           z3="2.07789"
                           zFract="0.12339327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4517"
                           xFract="0.86991091"
                           y3="1.71811"
                           yFract="0.38837925"
                           z3="12.58753"
                           zFract="0.74749699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51117"
                           xFract="0.43914441"
                           y3="3.0000"
                           yFract="0.67814964"
                           z3="14.70582"
                           zFract="0.87328937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56241"
                           xFract="0.13888632"
                           y3="2.20293"
                           yFract="0.49797185"
                           z3="8.44177"
                           zFract="0.50130547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2437"
                           xFract="0.97732819"
                           y3="3.02876"
                           yFract="0.68465143"
                           z3="10.4643"
                           zFract="0.62141125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65542"
                           xFract="0.32825676"
                           y3="4.0395"
                           yFract="0.91312819"
                           z3="4.08106"
                           zFract="0.24234938"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.34084"
                           xFract="0.95817925"
                           y3="0.95904"
                           yFract="0.2167918"
                           z3="6.24962"
                           zFract="0.37112699"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15946"
                           xFract="0.81621907"
                           y3="1.74924"
                           yFract="0.39541612"
                           z3="16.8247"
                           zFract="0.99911679"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01192"
                           xFract="0.52917563"
                           y3="1.19719"
                           yFract="0.27062505"
                           z3="1.9844"
                           zFract="0.11784147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55795"
                           xFract="0.32515904"
                           y3="3.84327"
                           yFract="0.86877045"
                           z3="12.72737"
                           zFract="0.75580123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37646"
                           xFract="0.9437217"
                           y3="0.76943"
                           yFract="0.17393049"
                           z3="14.85052"
                           zFract="0.88188222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74928"
                           xFract="0.63024926"
                           y3="4.2784"
                           yFract="0.96713181"
                           z3="8.30026"
                           zFract="0.49290205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91609"
                           xFract="0.4743164"
                           y3="0.8778"
                           yFract="0.19842697"
                           z3="10.69837"
                           zFract="0.63531124"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76737"
                           xFract="0.34781113"
                           y3="1.74817"
                           yFract="0.39517372"
                           z3="4.06933"
                           zFract="0.2416528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.99951"
                           xFract="0.94941567"
                           y3="3.20475"
                           yFract="0.72443389"
                           z3="6.31531"
                           zFract="0.37502792"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85575"
                           xFract="0.81280493"
                           y3="3.97712"
                           yFract="0.89902775"
                           z3="0.20788"
                           zFract="0.01234473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.64484"
                           xFract="0.50049136"
                           y3="3.31125"
                           yFract="0.74850768"
                           z3="2.24105"
                           zFract="0.13308235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77605"
                           xFract="0.33103529"
                           y3="1.58471"
                           yFract="0.35822361"
                           z3="12.76955"
                           zFract="0.75830605"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10537"
                           xFract="0.94843399"
                           y3="3.01271"
                           yFract="0.6810233"
                           z3="14.71547"
                           zFract="0.87386242"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06736"
                           xFract="0.64020638"
                           y3="2.08352"
                           yFract="0.47097982"
                           z3="8.43177"
                           zFract="0.50071163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53408"
                           xFract="0.45050244"
                           y3="3.06081"
                           yFract="0.69189573"
                           z3="10.65059"
                           zFract="0.63247388"/>
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                  <bondArray>
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                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1;s3;s4s11;s5s8;s6;s7;s5s8s13;s1s10s12;s2s9;s6;s3s4;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.910">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94055"
                           xFract="0.83967638"
                           y3="4.06799"
                           yFract="0.91956892"
                           z3="4.17778"
                           zFract="0.24809299"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77604"
                           xFract="0.45018292"
                           y3="0.90685"
                           yFract="0.20499369"
                           z3="6.27077"
                           zFract="0.37238296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5245"
                           xFract="0.30259518"
                           y3="1.76878"
                           yFract="0.39983255"
                           z3="0.01271"
                           zFract="0.00075477"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58831"
                           xFract="0.0131651"
                           y3="1.13546"
                           yFract="0.25667042"
                           z3="2.09332"
                           zFract="0.12430957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98608"
                           xFract="0.81411124"
                           y3="3.76294"
                           yFract="0.85061243"
                           z3="12.57096"
                           zFract="0.74651299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85066"
                           xFract="0.44792529"
                           y3="0.75763"
                           yFract="0.17126255"
                           z3="14.84031"
                           zFract="0.88127591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83327"
                           xFract="0.17492475"
                           y3="0.1044"
                           yFract="0.02359979"
                           z3="8.42979"
                           zFract="0.50059405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45701"
                           xFract="0.95805626"
                           y3="0.75674"
                           yFract="0.17106194"
                           z3="10.34469"
                           zFract="0.61430834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24186"
                           xFract="0.83557696"
                           y3="1.77779"
                           yFract="0.40186986"
                           z3="4.29918"
                           zFract="0.2553022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.44549"
                           xFract="0.45851004"
                           y3="3.2851"
                           yFract="0.74259643"
                           z3="6.09691"
                           zFract="0.36205847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81418"
                           xFract="0.28611424"
                           y3="3.94162"
                           yFract="0.8910024"
                           z3="0.06471"
                           zFract="0.00384273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21847"
                           xFract="0.999636"
                           y3="3.26983"
                           yFract="0.73914526"
                           z3="2.08009"
                           zFract="0.12352392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45232"
                           xFract="0.86956549"
                           y3="1.71398"
                           yFract="0.38744567"
                           z3="12.57112"
                           zFract="0.7465225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50415"
                           xFract="0.43747063"
                           y3="2.99735"
                           yFract="0.6775506"
                           z3="14.70783"
                           zFract="0.87340873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56612"
                           xFract="0.13916483"
                           y3="2.21182"
                           yFract="0.49998143"
                           z3="8.45538"
                           zFract="0.50211368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2583"
                           xFract="0.98049491"
                           y3="3.03149"
                           yFract="0.68526855"
                           z3="10.4630"
                           zFract="0.62133405"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6557"
                           xFract="0.32741868"
                           y3="4.03257"
                           yFract="0.91156166"
                           z3="4.07942"
                           zFract="0.24225199"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.34952"
                           xFract="0.96008984"
                           y3="0.96091"
                           yFract="0.21721451"
                           z3="6.25745"
                           zFract="0.37159197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15968"
                           xFract="0.81601462"
                           y3="1.74705"
                           yFract="0.39492107"
                           z3="16.8195"
                           zFract="0.99880799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99389"
                           xFract="0.52516677"
                           y3="1.19295"
                           yFract="0.2696666"
                           z3="1.99494"
                           zFract="0.11846738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55101"
                           xFract="0.3270839"
                           y3="3.84828"
                           yFract="0.86990296"
                           z3="12.71544"
                           zFract="0.75509278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38364"
                           xFract="0.94537029"
                           y3="0.77158"
                           yFract="0.1744165"
                           z3="14.85668"
                           zFract="0.88224803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.75232"
                           xFract="0.63253977"
                           y3="4.2934"
                           yFract="0.97052255"
                           z3="8.29364"
                           zFract="0.49250893"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91852"
                           xFract="0.47577204"
                           y3="0.88647"
                           yFract="0.20038683"
                           z3="10.6983"
                           zFract="0.63530709"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.78229"
                           xFract="0.35015891"
                           y3="1.7431"
                           yFract="0.39402765"
                           z3="4.07336"
                           zFract="0.24189212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.00734"
                           xFract="0.95067951"
                           y3="3.20237"
                           yFract="0.72389589"
                           z3="6.31554"
                           zFract="0.37504158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84883"
                           xFract="0.81243808"
                           y3="3.98586"
                           yFract="0.90100343"
                           z3="0.21868"
                           zFract="0.01298608"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6381"
                           xFract="0.49861695"
                           y3="3.30634"
                           yFract="0.74739777"
                           z3="2.24158"
                           zFract="0.13311383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78015"
                           xFract="0.33075288"
                           y3="1.57511"
                           yFract="0.35605354"
                           z3="12.76213"
                           zFract="0.75786542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10552"
                           xFract="0.94897649"
                           y3="3.01725"
                           yFract="0.68204957"
                           z3="14.71986"
                           zFract="0.87412312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.07691"
                           xFract="0.6426241"
                           y3="2.08837"
                           yFract="0.47207617"
                           z3="8.42355"
                           zFract="0.50022349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52568"
                           xFract="0.44913041"
                           y3="3.06322"
                           yFract="0.69244051"
                           z3="10.64497"
                           zFract="0.63214014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s4s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.911">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94194"
                           xFract="0.83901151"
                           y3="4.0597"
                           yFract="0.91769497"
                           z3="4.17811"
                           zFract="0.24811259"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77174"
                           xFract="0.44992887"
                           y3="0.91205"
                           yFract="0.20616915"
                           z3="6.27981"
                           zFract="0.37291979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51918"
                           xFract="0.30108014"
                           y3="1.76459"
                           yFract="0.3988854"
                           z3="0.01726"
                           zFract="0.00102497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58667"
                           xFract="0.01238303"
                           y3="1.1257"
                           yFract="0.25446418"
                           z3="2.08509"
                           zFract="0.12382084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97176"
                           xFract="0.81251952"
                           y3="3.77366"
                           yFract="0.85303568"
                           z3="12.57387"
                           zFract="0.7466858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8402"
                           xFract="0.44444556"
                           y3="0.74496"
                           yFract="0.1683985"
                           z3="14.83213"
                           zFract="0.88079015"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83659"
                           xFract="0.17750403"
                           y3="0.12147"
                           yFract="0.02745846"
                           z3="8.42011"
                           zFract="0.50001921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45843"
                           xFract="0.95804264"
                           y3="0.75416"
                           yFract="0.17047873"
                           z3="10.34466"
                           zFract="0.61430655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22972"
                           xFract="0.83255952"
                           y3="1.77212"
                           yFract="0.40058816"
                           z3="4.29702"
                           zFract="0.25517393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.45812"
                           xFract="0.46101872"
                           y3="3.28542"
                           yFract="0.74266877"
                           z3="6.10473"
                           zFract="0.36252285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81212"
                           xFract="0.28520643"
                           y3="3.93002"
                           yFract="0.88838022"
                           z3="0.07089"
                           zFract="0.00420973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21496"
                           xFract="0.99880646"
                           y3="3.26857"
                           yFract="0.73886044"
                           z3="2.08314"
                           zFract="0.12370504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45225"
                           xFract="0.86896518"
                           y3="1.70879"
                           yFract="0.38627247"
                           z3="12.55516"
                           zFract="0.74557473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49788"
                           xFract="0.43596853"
                           y3="2.99492"
                           yFract="0.6770013"
                           z3="14.71062"
                           zFract="0.87357441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56948"
                           xFract="0.13953898"
                           y3="2.22095"
                           yFract="0.50204527"
                           z3="8.4679"
                           zFract="0.50285717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2719"
                           xFract="0.98349074"
                           y3="3.03444"
                           yFract="0.6859354"
                           z3="10.46187"
                           zFract="0.62126694"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65611"
                           xFract="0.32653933"
                           y3="4.0255"
                           yFract="0.90996349"
                           z3="4.07831"
                           zFract="0.24218607"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.35856"
                           xFract="0.96212177"
                           y3="0.96323"
                           yFract="0.21773895"
                           z3="6.26593"
                           zFract="0.37209554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15945"
                           xFract="0.81570737"
                           y3="1.74473"
                           yFract="0.39439664"
                           z3="16.81419"
                           zFract="0.99849266"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97569"
                           xFract="0.52101838"
                           y3="1.18777"
                           yFract="0.26849566"
                           z3="2.00592"
                           zFract="0.11911941"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5441"
                           xFract="0.32904923"
                           y3="3.8537"
                           yFract="0.87112815"
                           z3="12.70341"
                           zFract="0.7543784"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39082"
                           xFract="0.94700872"
                           y3="0.77364"
                           yFract="0.17488217"
                           z3="14.86208"
                           zFract="0.8825687"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.75575"
                           xFract="0.63492696"
                           y3="4.30858"
                           yFract="0.97395399"
                           z3="8.28754"
                           zFract="0.49214669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9209"
                           xFract="0.47720319"
                           y3="0.89501"
                           yFract="0.20231729"
                           z3="10.69747"
                           zFract="0.6352578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.79629"
                           xFract="0.35238874"
                           y3="1.73858"
                           yFract="0.39300591"
                           z3="4.07838"
                           zFract="0.24219023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.0152"
                           xFract="0.95191079"
                           y3="3.19965"
                           yFract="0.72328104"
                           z3="6.31602"
                           zFract="0.37507008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84125"
                           xFract="0.81187534"
                           y3="3.99401"
                           yFract="0.90284573"
                           z3="0.22809"
                           zFract="0.01354488"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.63153"
                           xFract="0.49681199"
                           y3="3.30175"
                           yFract="0.7463602"
                           z3="2.2408"
                           zFract="0.13306751"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78409"
                           xFract="0.33043802"
                           y3="1.5655"
                           yFract="0.3538812"
                           z3="12.75441"
                           zFract="0.75740698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10534"
                           xFract="0.94945664"
                           y3="3.02181"
                           yFract="0.68308036"
                           z3="14.72426"
                           zFract="0.87438441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.08629"
                           xFract="0.64514983"
                           y3="2.09447"
                           yFract="0.47345507"
                           z3="8.41565"
                           zFract="0.49975436"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51841"
                           xFract="0.44792873"
                           y3="3.06518"
                           yFract="0.69288357"
                           z3="10.63875"
                           zFract="0.63177077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.912">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94347"
                           xFract="0.83834128"
                           y3="4.05112"
                           yFract="0.91575546"
                           z3="4.17845"
                           zFract="0.24813278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76749"
                           xFract="0.4497671"
                           y3="0.91798"
                           yFract="0.20750962"
                           z3="6.28847"
                           zFract="0.37343406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51467"
                           xFract="0.29975757"
                           y3="1.7607"
                           yFract="0.39800607"
                           z3="0.02161"
                           zFract="0.00128329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58537"
                           xFract="0.0115231"
                           y3="1.11584"
                           yFract="0.25223533"
                           z3="2.07762"
                           zFract="0.12337724"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95782"
                           xFract="0.81104061"
                           y3="3.78472"
                           yFract="0.85553579"
                           z3="12.5769"
                           zFract="0.74686574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83001"
                           xFract="0.44111928"
                           y3="0.73318"
                           yFract="0.16573563"
                           z3="14.82388"
                           zFract="0.88030024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83896"
                           xFract="0.17974814"
                           y3="0.13722"
                           yFract="0.03101874"
                           z3="8.41067"
                           zFract="0.49945863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.45992"
                           xFract="0.95802578"
                           y3="0.75143"
                           yFract="0.16986162"
                           z3="10.34573"
                           zFract="0.61437009"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2179"
                           xFract="0.82965446"
                           y3="1.76689"
                           yFract="0.39940591"
                           z3="4.29403"
                           zFract="0.25499637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.47094"
                           xFract="0.46339618"
                           y3="3.28425"
                           yFract="0.74240429"
                           z3="6.11288"
                           zFract="0.36300683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8090"
                           xFract="0.28454794"
                           y3="3.91879"
                           yFract="0.88584168"
                           z3="0.07662"
                           zFract="0.00455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21139"
                           xFract="0.99798664"
                           y3="3.2675"
                           yFract="0.73861856"
                           z3="2.08703"
                           zFract="0.12393604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45151"
                           xFract="0.86813312"
                           y3="1.70271"
                           yFract="0.38489809"
                           z3="12.53979"
                           zFract="0.744662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49239"
                           xFract="0.434644"
                           y3="2.99271"
                           yFract="0.67650173"
                           z3="14.71411"
                           zFract="0.87378166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5724"
                           xFract="0.14002639"
                           y3="2.23032"
                           yFract="0.50416336"
                           z3="8.47923"
                           zFract="0.50352999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2843"
                           xFract="0.98628442"
                           y3="3.03768"
                           yFract="0.68666781"
                           z3="10.4609"
                           zFract="0.62120934"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65662"
                           xFract="0.32561893"
                           y3="4.01824"
                           yFract="0.90832237"
                           z3="4.07785"
                           zFract="0.24215875"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.36789"
                           xFract="0.96426473"
                           y3="0.96603"
                           yFract="0.21837189"
                           z3="6.2749"
                           zFract="0.37262822"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15862"
                           xFract="0.81526911"
                           y3="1.74229"
                           yFract="0.39384507"
                           z3="16.80888"
                           zFract="0.99817733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95755"
                           xFract="0.51678114"
                           y3="1.1817"
                           yFract="0.26712353"
                           z3="2.01713"
                           zFract="0.1197851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53731"
                           xFract="0.33101933"
                           y3="3.85937"
                           yFract="0.87240986"
                           z3="12.69138"
                           zFract="0.75366401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39787"
                           xFract="0.94861152"
                           y3="0.77561"
                           yFract="0.17532749"
                           z3="14.86665"
                           zFract="0.88284009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.75956"
                           xFract="0.63740098"
                           y3="4.32387"
                           yFract="0.97741029"
                           z3="8.28203"
                           zFract="0.49181948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92324"
                           xFract="0.47861069"
                           y3="0.90341"
                           yFract="0.20421611"
                           z3="10.6958"
                           zFract="0.63515863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.80915"
                           xFract="0.35445982"
                           y3="1.73463"
                           yFract="0.39211301"
                           z3="4.08438"
                           zFract="0.24254653"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.02311"
                           xFract="0.95311795"
                           y3="3.19663"
                           yFract="0.72259837"
                           z3="6.31671"
                           zFract="0.37511106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83308"
                           xFract="0.81111232"
                           y3="4.00141"
                           yFract="0.9045185"
                           z3="0.23603"
                           zFract="0.01401639"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.62513"
                           xFract="0.49507648"
                           y3="3.29748"
                           yFract="0.74539497"
                           z3="2.23875"
                           zFract="0.13294577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78782"
                           xFract="0.33009675"
                           y3="1.55602"
                           yFract="0.35173825"
                           z3="12.74648"
                           zFract="0.75693606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10477"
                           xFract="0.94985028"
                           y3="3.02628"
                           yFract="0.6840908"
                           z3="14.72859"
                           zFract="0.87464154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.09545"
                           xFract="0.64778394"
                           y3="2.10191"
                           yFract="0.47513688"
                           z3="8.40815"
                           zFract="0.49930898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51244"
                           xFract="0.44693181"
                           y3="3.0667"
                           yFract="0.69322716"
                           z3="10.63197"
                           zFract="0.63136815"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s13s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.913">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94512"
                           xFract="0.83767306"
                           y3="4.04235"
                           yFract="0.913773"
                           z3="4.17883"
                           zFract="0.24815534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76343"
                           xFract="0.44971487"
                           y3="0.92455"
                           yFract="0.20899477"
                           z3="6.29661"
                           zFract="0.37391744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51106"
                           xFract="0.29864736"
                           y3="1.75713"
                           yFract="0.39719907"
                           z3="0.02569"
                           zFract="0.00152557"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58452"
                           xFract="0.0105762"
                           y3="1.10599"
                           yFract="0.25000873"
                           z3="2.07111"
                           zFract="0.12299065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94437"
                           xFract="0.80968024"
                           y3="3.79598"
                           yFract="0.85808111"
                           z3="12.58006"
                           zFract="0.74705339"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82019"
                           xFract="0.43797507"
                           y3="0.72237"
                           yFract="0.16329203"
                           z3="14.81566"
                           zFract="0.8798121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.84033"
                           xFract="0.1816439"
                           y3="0.15162"
                           yFract="0.03427386"
                           z3="8.40156"
                           zFract="0.49891764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46153"
                           xFract="0.95801431"
                           y3="0.74854"
                           yFract="0.16920833"
                           z3="10.34786"
                           zFract="0.61449658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20664"
                           xFract="0.82690198"
                           y3="1.76204"
                           yFract="0.39830957"
                           z3="4.2903"
                           zFract="0.25477487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.48387"
                           xFract="0.46563808"
                           y3="3.28169"
                           yFract="0.74182561"
                           z3="6.1213"
                           zFract="0.36350684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80489"
                           xFract="0.28413638"
                           y3="3.90803"
                           yFract="0.88340938"
                           z3="0.08187"
                           zFract="0.00486176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20772"
                           xFract="0.99715516"
                           y3="3.2665"
                           yFract="0.73839251"
                           z3="2.09171"
                           zFract="0.12421396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.45014"
                           xFract="0.86709975"
                           y3="1.69594"
                           yFract="0.38336773"
                           z3="12.52515"
                           zFract="0.74379262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48772"
                           xFract="0.43350033"
                           y3="2.99068"
                           yFract="0.67604285"
                           z3="14.71821"
                           zFract="0.87402514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57479"
                           xFract="0.14065033"
                           y3="2.23998"
                           yFract="0.506347"
                           z3="8.48928"
                           zFract="0.5041268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.29534"
                           xFract="0.98885029"
                           y3="3.04126"
                           yFract="0.68747707"
                           z3="10.46009"
                           zFract="0.62116124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65719"
                           xFract="0.32465965"
                           y3="4.01074"
                           yFract="0.90662699"
                           z3="4.07815"
                           zFract="0.24217657"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.37744"
                           xFract="0.96650501"
                           y3="0.96931"
                           yFract="0.21911334"
                           z3="6.28424"
                           zFract="0.37318286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15705"
                           xFract="0.81466789"
                           y3="1.73969"
                           yFract="0.39325734"
                           z3="16.80367"
                           zFract="0.99786794"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.93967"
                           xFract="0.51249873"
                           y3="1.17478"
                           yFract="0.26555926"
                           z3="2.0284"
                           zFract="0.12045436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53074"
                           xFract="0.33295766"
                           y3="3.86514"
                           yFract="0.87371417"
                           z3="12.67944"
                           zFract="0.75295496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40468"
                           xFract="0.9501549"
                           y3="0.77747"
                           yFract="0.17574794"
                           z3="14.87037"
                           zFract="0.88306099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.7637"
                           xFract="0.63994299"
                           y3="4.33919"
                           yFract="0.98087338"
                           z3="8.27716"
                           zFract="0.49153028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92553"
                           xFract="0.47999371"
                           y3="0.91168"
                           yFract="0.20608554"
                           z3="10.69318"
                           zFract="0.63500304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.82063"
                           xFract="0.35632518"
                           y3="1.73125"
                           yFract="0.39134897"
                           z3="4.09134"
                           zFract="0.24295984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.03112"
                           xFract="0.95431418"
                           y3="3.19334"
                           yFract="0.72185467"
                           z3="6.31757"
                           zFract="0.37516213"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8244"
                           xFract="0.81015227"
                           y3="4.00795"
                           yFract="0.90599686"
                           z3="0.2424"
                           zFract="0.01439466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.6189"
                           xFract="0.49340702"
                           y3="3.2935"
                           yFract="0.74449529"
                           z3="2.23552"
                           zFract="0.13275396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79126"
                           xFract="0.32972922"
                           y3="1.54681"
                           yFract="0.34965633"
                           z3="12.73839"
                           zFract="0.75645565"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10377"
                           xFract="0.95013826"
                           y3="3.03056"
                           yFract="0.68505829"
                           z3="14.73272"
                           zFract="0.8748868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10435"
                           xFract="0.65052426"
                           y3="2.11074"
                           yFract="0.47713291"
                           z3="8.40111"
                           zFract="0.49889092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50794"
                           xFract="0.44617406"
                           y3="3.06779"
                           yFract="0.69347355"
                           z3="10.62464"
                           zFract="0.63093287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s4s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s15s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.914">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94685"
                           xFract="0.83701033"
                           y3="4.03349"
                           yFract="0.9117702"
                           z3="4.17927"
                           zFract="0.24818147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75968"
                           xFract="0.4497821"
                           y3="0.93164"
                           yFract="0.21059746"
                           z3="6.30412"
                           zFract="0.37436341"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50843"
                           xFract="0.29776404"
                           y3="1.75387"
                           yFract="0.39646215"
                           z3="0.02946"
                           zFract="0.00174945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58424"
                           xFract="0.00953015"
                           y3="1.09625"
                           yFract="0.24780701"
                           z3="2.06572"
                           zFract="0.12267057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93155"
                           xFract="0.80845111"
                           y3="3.80731"
                           yFract="0.86064225"
                           z3="12.58334"
                           zFract="0.74724817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81084"
                           xFract="0.43503815"
                           y3="0.71258"
                           yFract="0.161079"
                           z3="14.80753"
                           zFract="0.87932931"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.8407"
                           xFract="0.18318679"
                           y3="0.16463"
                           yFract="0.03721477"
                           z3="8.3929"
                           zFract="0.49840338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46327"
                           xFract="0.95800909"
                           y3="0.74548"
                           yFract="0.16851662"
                           z3="10.35099"
                           zFract="0.61468245"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19612"
                           xFract="0.82433053"
                           y3="1.75751"
                           yFract="0.39728556"
                           z3="4.28591"
                           zFract="0.25451417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.49685"
                           xFract="0.46774396"
                           y3="3.27784"
                           yFract="0.74095532"
                           z3="6.12993"
                           zFract="0.36401933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79989"
                           xFract="0.28396009"
                           y3="3.89781"
                           yFract="0.88109915"
                           z3="0.08661"
                           zFract="0.00514324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20392"
                           xFract="0.99629371"
                           y3="3.26546"
                           yFract="0.73815742"
                           z3="2.0971"
                           zFract="0.12453404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44819"
                           xFract="0.86589292"
                           y3="1.68864"
                           yFract="0.38171756"
                           z3="12.51134"
                           zFract="0.74297252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4839"
                           xFract="0.43254455"
                           y3="2.98884"
                           yFract="0.67562691"
                           z3="14.72282"
                           zFract="0.8742989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57657"
                           xFract="0.1414276"
                           y3="2.24994"
                           yFract="0.50859845"
                           z3="8.4980"
                           zFract="0.50464463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.30485"
                           xFract="0.99116299"
                           y3="3.04525"
                           yFract="0.68837901"
                           z3="10.45947"
                           zFract="0.62112442"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65778"
                           xFract="0.32366482"
                           y3="4.00296"
                           yFract="0.90486833"
                           z3="4.07931"
                           zFract="0.24224545"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.38714"
                           xFract="0.96883003"
                           y3="0.97308"
                           yFract="0.21996555"
                           z3="6.2938"
                           zFract="0.37375057"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15463"
                           xFract="0.81388558"
                           y3="1.73696"
                           yFract="0.39264023"
                           z3="16.79865"
                           zFract="0.99756984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92224"
                           xFract="0.508214"
                           y3="1.16706"
                           yFract="0.26381415"
                           z3="2.03955"
                           zFract="0.12111649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52448"
                           xFract="0.33483078"
                           y3="3.87087"
                           yFract="0.87500943"
                           z3="12.66768"
                           zFract="0.75225661"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41115"
                           xFract="0.95161816"
                           y3="0.77921"
                           yFract="0.17614127"
                           z3="14.87322"
                           zFract="0.88323024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.76816"
                           xFract="0.64254312"
                           y3="4.35447"
                           yFract="0.98432742"
                           z3="8.27299"
                           zFract="0.49128265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92777"
                           xFract="0.48135112"
                           y3="0.91981"
                           yFract="0.20792333"
                           z3="10.68951"
                           zFract="0.6347851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83052"
                           xFract="0.35794595"
                           y3="1.72846"
                           yFract="0.39071829"
                           z3="4.09924"
                           zFract="0.24342898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.03926"
                           xFract="0.95551099"
                           y3="3.18983"
                           yFract="0.72106124"
                           z3="6.31857"
                           zFract="0.37522151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81527"
                           xFract="0.80899336"
                           y3="4.01351"
                           yFract="0.9072537"
                           z3="0.24714"
                           zFract="0.01467614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.61285"
                           xFract="0.49180332"
                           y3="3.28979"
                           yFract="0.74365664"
                           z3="2.23119"
                           zFract="0.13249683"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79435"
                           xFract="0.32934064"
                           y3="1.53802"
                           yFract="0.34766935"
                           z3="12.7302"
                           zFract="0.75596929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10229"
                           xFract="0.9502995"
                           y3="3.03455"
                           yFract="0.68596023"
                           z3="14.7366"
                           zFract="0.87511721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11291"
                           xFract="0.6533619"
                           y3="2.12102"
                           yFract="0.4794567"
                           z3="8.3946"
                           zFract="0.49850433"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50505"
                           xFract="0.44568629"
                           y3="3.06848"
                           yFract="0.69362953"
                           z3="10.61681"
                           zFract="0.63046789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.915">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94861"
                           xFract="0.8363546"
                           y3="4.02464"
                           yFract="0.90976966"
                           z3="4.17981"
                           zFract="0.24821354"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7564"
                           xFract="0.44998881"
                           y3="0.93915"
                           yFract="0.2122951"
                           z3="6.3109"
                           zFract="0.37476604"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50684"
                           xFract="0.29711596"
                           y3="1.75089"
                           yFract="0.39578852"
                           z3="0.0329"
                           zFract="0.00195373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5846"
                           xFract="0.00838029"
                           y3="1.0867"
                           yFract="0.24564823"
                           z3="2.06158"
                           zFract="0.12242472"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91945"
                           xFract="0.80735389"
                           y3="3.81856"
                           yFract="0.8631853"
                           z3="12.58675"
                           zFract="0.74745067"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80204"
                           xFract="0.43233097"
                           y3="0.70387"
                           yFract="0.1591101"
                           z3="14.79959"
                           zFract="0.8788578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.84007"
                           xFract="0.18437794"
                           y3="0.17626"
                           yFract="0.03984373"
                           z3="8.38478"
                           zFract="0.49792118"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46517"
                           xFract="0.95801371"
                           y3="0.74223"
                           yFract="0.16778196"
                           z3="10.35508"
                           zFract="0.61492533"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18651"
                           xFract="0.82196435"
                           y3="1.75322"
                           yFract="0.39631581"
                           z3="4.28094"
                           zFract="0.25421904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.50982"
                           xFract="0.46971564"
                           y3="3.27282"
                           yFract="0.73982055"
                           z3="6.13874"
                           zFract="0.3645425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79407"
                           xFract="0.28401327"
                           y3="3.8882"
                           yFract="0.87892682"
                           z3="0.09084"
                           zFract="0.00539444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19995"
                           xFract="0.99538315"
                           y3="3.26428"
                           yFract="0.73789068"
                           z3="2.10314"
                           zFract="0.12489272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44567"
                           xFract="0.86453608"
                           y3="1.6810"
                           yFract="0.37999054"
                           z3="12.49844"
                           zFract="0.74220647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48094"
                           xFract="0.43177633"
                           y3="2.98717"
                           yFract="0.67524941"
                           z3="14.72785"
                           zFract="0.8745976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57767"
                           xFract="0.1423719"
                           y3="2.2602"
                           yFract="0.51091772"
                           z3="8.50535"
                           zFract="0.5050811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31272"
                           xFract="0.99320549"
                           y3="3.04969"
                           yFract="0.68938267"
                           z3="10.45906"
                           zFract="0.62110008"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65836"
                           xFract="0.32263577"
                           y3="3.99486"
                           yFract="0.90303732"
                           z3="4.0814"
                           zFract="0.24236957"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.39692"
                           xFract="0.97122384"
                           y3="0.97732"
                           yFract="0.220924"
                           z3="6.30345"
                           zFract="0.37432363"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15129"
                           xFract="0.81290622"
                           y3="1.73408"
                           yFract="0.3919892"
                           z3="16.79391"
                           zFract="0.99728836"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90541"
                           xFract="0.50395856"
                           y3="1.15856"
                           yFract="0.26189272"
                           z3="2.05046"
                           zFract="0.12176437"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.5186"
                           xFract="0.33660916"
                           y3="3.87642"
                           yFract="0.87626401"
                           z3="12.65618"
                           zFract="0.75157369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41717"
                           xFract="0.95297977"
                           y3="0.78083"
                           yFract="0.17650747"
                           z3="14.87518"
                           zFract="0.88334663"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.77289"
                           xFract="0.6451882"
                           y3="4.36968"
                           yFract="0.98776564"
                           z3="8.26957"
                           zFract="0.49107956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92995"
                           xFract="0.48268209"
                           y3="0.92781"
                           yFract="0.20973173"
                           z3="10.6847"
                           zFract="0.63449946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83863"
                           xFract="0.35928608"
                           y3="1.72627"
                           yFract="0.39022324"
                           z3="4.10804"
                           zFract="0.24395156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.04759"
                           xFract="0.95672351"
                           y3="3.18613"
                           yFract="0.72022485"
                           z3="6.31964"
                           zFract="0.37528505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.80579"
                           xFract="0.80764273"
                           y3="4.01798"
                           yFract="0.90826414"
                           z3="0.25019"
                           zFract="0.01485727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.60697"
                           xFract="0.4902589"
                           y3="3.28631"
                           yFract="0.74286999"
                           z3="2.22585"
                           zFract="0.13217972"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79703"
                           xFract="0.32893057"
                           y3="1.52975"
                           yFract="0.34579992"
                           z3="12.72197"
                           zFract="0.75548056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10029"
                           xFract="0.95031599"
                           y3="3.03816"
                           yFract="0.68677627"
                           z3="14.74015"
                           zFract="0.87532802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12107"
                           xFract="0.65628739"
                           y3="2.13277"
                           yFract="0.48211279"
                           z3="8.38867"
                           zFract="0.49815218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50388"
                           xFract="0.44549115"
                           y3="3.06878"
                           yFract="0.69369734"
                           z3="10.6085"
                           zFract="0.62997441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s6s13s14s19s22;s2s7s16s23s24s26;s5s15s21s23s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.916">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95039"
                           xFract="0.83571183"
                           y3="4.01587"
                           yFract="0.90778721"
                           z3="4.18046"
                           zFract="0.24825214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75371"
                           xFract="0.45034945"
                           y3="0.9470"
                           yFract="0.21406959"
                           z3="6.31685"
                           zFract="0.37511937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50632"
                           xFract="0.2967056"
                           y3="1.74816"
                           yFract="0.3951714"
                           z3="0.03597"
                           zFract="0.00213604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.5857"
                           xFract="0.00711607"
                           y3="1.07742"
                           yFract="0.24355049"
                           z3="2.05881"
                           zFract="0.12226023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90817"
                           xFract="0.80639459"
                           y3="3.82961"
                           yFract="0.86568315"
                           z3="12.59028"
                           zFract="0.74766029"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79389"
                           xFract="0.4298765"
                           y3="0.69627"
                           yFract="0.15739212"
                           z3="14.79187"
                           zFract="0.87839936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83844"
                           xFract="0.18522187"
                           y3="0.18655"
                           yFract="0.04216978"
                           z3="8.37729"
                           zFract="0.49747639"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46725"
                           xFract="0.95803662"
                           y3="0.73883"
                           yFract="0.16701339"
                           z3="10.36005"
                           zFract="0.61522047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17799"
                           xFract="0.81983077"
                           y3="1.7491"
                           yFract="0.39538448"
                           z3="4.27547"
                           zFract="0.25389421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.52273"
                           xFract="0.4715569"
                           y3="3.26675"
                           yFract="0.73844843"
                           z3="6.14772"
                           zFract="0.36507577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78755"
                           xFract="0.28427695"
                           y3="3.87924"
                           yFract="0.87690141"
                           z3="0.09453"
                           zFract="0.00561356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19577"
                           xFract="0.99440436"
                           y3="3.26286"
                           yFract="0.73756969"
                           z3="2.10973"
                           zFract="0.12528406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.44264"
                           xFract="0.86305793"
                           y3="1.67317"
                           yFract="0.37822057"
                           z3="12.48654"
                           zFract="0.7414998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47884"
                           xFract="0.43119456"
                           y3="2.98566"
                           yFract="0.67490807"
                           z3="14.73323"
                           zFract="0.87491708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57803"
                           xFract="0.14349723"
                           y3="2.27078"
                           yFract="0.51330933"
                           z3="8.5113"
                           zFract="0.50543443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31885"
                           xFract="0.99496161"
                           y3="3.05461"
                           yFract="0.69049484"
                           z3="10.45886"
                           zFract="0.6210882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65888"
                           xFract="0.32157891"
                           y3="3.98641"
                           yFract="0.9011272"
                           z3="4.0845"
                           zFract="0.24255366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.40672"
                           xFract="0.97367355"
                           y3="0.98202"
                           yFract="0.22198644"
                           z3="6.31307"
                           zFract="0.3748949"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14695"
                           xFract="0.81171752"
                           y3="1.73108"
                           yFract="0.39131105"
                           z3="16.78949"
                           zFract="0.99702588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8893"
                           xFract="0.4997627"
                           y3="1.14934"
                           yFract="0.25980854"
                           z3="2.06102"
                           zFract="0.12239147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51319"
                           xFract="0.33825937"
                           y3="3.88165"
                           yFract="0.87744625"
                           z3="12.64499"
                           zFract="0.75090919"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42268"
                           xFract="0.95422797"
                           y3="0.78233"
                           yFract="0.17684655"
                           z3="14.87624"
                           zFract="0.88340958"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.77785"
                           xFract="0.64786814"
                           y3="4.3848"
                           yFract="0.99118352"
                           z3="8.26693"
                           zFract="0.49092278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93209"
                           xFract="0.4839894"
                           y3="0.93567"
                           yFract="0.21150848"
                           z3="10.67865"
                           zFract="0.63414019"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84479"
                           xFract="0.36031002"
                           y3="1.72466"
                           yFract="0.38985931"
                           z3="4.11773"
                           zFract="0.24452699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.05615"
                           xFract="0.95796411"
                           y3="3.18228"
                           yFract="0.71935456"
                           z3="6.32076"
                           zFract="0.37535156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79605"
                           xFract="0.80610896"
                           y3="4.02128"
                           yFract="0.9090101"
                           z3="0.25149"
                           zFract="0.01493446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.60126"
                           xFract="0.48876923"
                           y3="3.28302"
                           yFract="0.74212628"
                           z3="2.21961"
                           zFract="0.13180916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79923"
                           xFract="0.32850113"
                           y3="1.52214"
                           yFract="0.34407968"
                           z3="12.71373"
                           zFract="0.75499124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09775"
                           xFract="0.95017591"
                           y3="3.04132"
                           yFract="0.68749059"
                           z3="14.74331"
                           zFract="0.87551567"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12877"
                           xFract="0.65929123"
                           y3="2.14601"
                           yFract="0.48510569"
                           z3="8.38337"
                           zFract="0.49783745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50454"
                           xFract="0.44561245"
                           y3="3.06871"
                           yFract="0.69368152"
                           z3="10.59975"
                           zFract="0.6294548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s6s13s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.917">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95213"
                           xFract="0.83507932"
                           y3="4.00726"
                           yFract="0.90584092"
                           z3="4.18126"
                           zFract="0.24829965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75175"
                           xFract="0.450879"
                           y3="0.95508"
                           yFract="0.21589607"
                           z3="6.32192"
                           zFract="0.37542045"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50689"
                           xFract="0.29653236"
                           y3="1.74564"
                           yFract="0.39460176"
                           z3="0.03868"
                           zFract="0.00229697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.58762"
                           xFract="0.00573089"
                           y3="1.06849"
                           yFract="0.24153187"
                           z3="2.05749"
                           zFract="0.12218184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8978"
                           xFract="0.80557614"
                           y3="3.84033"
                           yFract="0.86810641"
                           z3="12.59395"
                           zFract="0.74787823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78644"
                           xFract="0.42768904"
                           y3="0.68982"
                           yFract="0.1559341"
                           z3="14.78443"
                           zFract="0.87795754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83586"
                           xFract="0.18573176"
                           y3="0.19553"
                           yFract="0.04419971"
                           z3="8.37051"
                           zFract="0.49707377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.46955"
                           xFract="0.95808903"
                           y3="0.73531"
                           yFract="0.16621769"
                           z3="10.36584"
                           zFract="0.61556431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1707"
                           xFract="0.81794816"
                           y3="1.74507"
                           yFract="0.3944735"
                           z3="4.26956"
                           zFract="0.25354325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.53555"
                           xFract="0.47327317"
                           y3="3.25973"
                           yFract="0.73686157"
                           z3="6.15684"
                           zFract="0.36561735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78043"
                           xFract="0.28473608"
                           y3="3.87097"
                           yFract="0.87503198"
                           z3="0.09768"
                           zFract="0.00580062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19135"
                           xFract="0.99334128"
                           y3="3.26111"
                           yFract="0.7371741"
                           z3="2.11678"
                           zFract="0.12570271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.4391"
                           xFract="0.8614788"
                           y3="1.66533"
                           yFract="0.37644834"
                           z3="12.4757"
                           zFract="0.74085608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4776"
                           xFract="0.43080035"
                           y3="2.98432"
                           yFract="0.67460517"
                           z3="14.73888"
                           zFract="0.8752526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57759"
                           xFract="0.14481308"
                           y3="2.28166"
                           yFract="0.51576875"
                           z3="8.51583"
                           zFract="0.50570344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.3232"
                           xFract="0.99642691"
                           y3="3.06004"
                           yFract="0.69172229"
                           z3="10.45891"
                           zFract="0.62109117"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65929"
                           xFract="0.32050064"
                           y3="3.97758"
                           yFract="0.89913118"
                           z3="4.08867"
                           zFract="0.24280129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.41647"
                           xFract="0.9761632"
                           y3="0.98716"
                           yFract="0.22314834"
                           z3="6.32254"
                           zFract="0.37545727"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14157"
                           xFract="0.81031167"
                           y3="1.72796"
                           yFract="0.39060578"
                           z3="16.78547"
                           zFract="0.99678716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87402"
                           xFract="0.49564795"
                           y3="1.1394"
                           yFract="0.2575616"
                           z3="2.07113"
                           zFract="0.12299184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50832"
                           xFract="0.33975414"
                           y3="3.88644"
                           yFract="0.87852903"
                           z3="12.63416"
                           zFract="0.75026606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42758"
                           xFract="0.95534658"
                           y3="0.78374"
                           yFract="0.17716528"
                           z3="14.87639"
                           zFract="0.88341849"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.78297"
                           xFract="0.65056696"
                           y3="4.39981"
                           yFract="0.99457652"
                           z3="8.26512"
                           zFract="0.4908153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93417"
                           xFract="0.48526576"
                           y3="0.94336"
                           yFract="0.2132468"
                           z3="10.67128"
                           zFract="0.63370253"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84885"
                           xFract="0.36098954"
                           y3="1.72364"
                           yFract="0.38962874"
                           z3="4.12829"
                           zFract="0.24515408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.06501"
                           xFract="0.95925101"
                           y3="3.17832"
                           yFract="0.71845941"
                           z3="6.32185"
                           zFract="0.37541629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.78614"
                           xFract="0.80440176"
                           y3="4.02334"
                           yFract="0.90947576"
                           z3="0.25099"
                           zFract="0.01490477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.59569"
                           xFract="0.48732392"
                           y3="3.27988"
                           yFract="0.74141648"
                           z3="2.21259"
                           zFract="0.13139229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80092"
                           xFract="0.32805775"
                           y3="1.51529"
                           yFract="0.34253124"
                           z3="12.70549"
                           zFract="0.75450191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09466"
                           xFract="0.94986938"
                           y3="3.04396"
                           yFract="0.68808736"
                           z3="14.74604"
                           zFract="0.87567779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13594"
                           xFract="0.66235746"
                           y3="2.16072"
                           yFract="0.48843088"
                           z3="8.37874"
                           zFract="0.4975625"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5071"
                           xFract="0.44606839"
                           y3="3.06831"
                           yFract="0.6935911"
                           z3="10.59059"
                           zFract="0.62891084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s5s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s13s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.918">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95379"
                           xFract="0.83445601"
                           y3="3.99887"
                           yFract="0.90394436"
                           z3="4.18225"
                           zFract="0.24835844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75065"
                           xFract="0.45159272"
                           y3="0.9633"
                           yFract="0.2177542"
                           z3="6.32604"
                           zFract="0.37566511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.50854"
                           xFract="0.29658864"
                           y3="1.74328"
                           yFract="0.39406828"
                           z3="0.04102"
                           zFract="0.00243593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59043"
                           xFract="0.00421442"
                           y3="1.05994"
                           yFract="0.23959914"
                           z3="2.05768"
                           zFract="0.12219312"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88843"
                           xFract="0.80490598"
                           y3="3.85063"
                           yFract="0.87043472"
                           z3="12.59779"
                           zFract="0.74810627"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77976"
                           xFract="0.42578343"
                           y3="0.68453"
                           yFract="0.15473829"
                           z3="14.7773"
                           zFract="0.87753413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83236"
                           xFract="0.18591914"
                           y3="0.20325"
                           yFract="0.04594481"
                           z3="8.36451"
                           zFract="0.49671747"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47209"
                           xFract="0.95818051"
                           y3="0.73172"
                           yFract="0.16540618"
                           z3="10.37237"
                           zFract="0.61595208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16476"
                           xFract="0.81633208"
                           y3="1.74106"
                           yFract="0.39356703"
                           z3="4.26329"
                           zFract="0.25317091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.54825"
                           xFract="0.47487326"
                           y3="3.25189"
                           yFract="0.73508934"
                           z3="6.16612"
                           zFract="0.36616843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77283"
                           xFract="0.28536829"
                           y3="3.8634"
                           yFract="0.87332079"
                           z3="0.1003"
                           zFract="0.00595621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18665"
                           xFract="0.99217818"
                           y3="3.25896"
                           yFract="0.73668809"
                           z3="2.1242"
                           zFract="0.12614334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43509"
                           xFract="0.85982123"
                           y3="1.65761"
                           yFract="0.37470324"
                           z3="12.4660"
                           zFract="0.74028006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47722"
                           xFract="0.43059259"
                           y3="2.98314"
                           yFract="0.67433843"
                           z3="14.74472"
                           zFract="0.8755994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5763"
                           xFract="0.14633037"
                           y3="2.29285"
                           yFract="0.51829825"
                           z3="8.51895"
                           zFract="0.50588872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32573"
                           xFract="0.99759696"
                           y3="3.06601"
                           yFract="0.69307181"
                           z3="10.45923"
                           zFract="0.62111017"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65956"
                           xFract="0.31940569"
                           y3="3.96836"
                           yFract="0.897047"
                           z3="4.09395"
                           zFract="0.24311484"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.42613"
                           xFract="0.97867932"
                           y3="0.99269"
                           yFract="0.22439839"
                           z3="6.33174"
                           zFract="0.3760036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13513"
                           xFract="0.808687"
                           y3="1.72474"
                           yFract="0.38987789"
                           z3="16.78188"
                           zFract="0.99657397"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85965"
                           xFract="0.49163335"
                           y3="1.12877"
                           yFract="0.25515869"
                           z3="2.08073"
                           zFract="0.12356192"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50405"
                           xFract="0.34106815"
                           y3="3.89067"
                           yFract="0.87948522"
                           z3="12.6237"
                           zFract="0.7496449"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43181"
                           xFract="0.95632273"
                           y3="0.78505"
                           yFract="0.17746141"
                           z3="14.87564"
                           zFract="0.88337395"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.78821"
                           xFract="0.65327797"
                           y3="4.41472"
                           yFract="0.99794693"
                           z3="8.26417"
                           zFract="0.49075888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93621"
                           xFract="0.4865162"
                           y3="0.95089"
                           yFract="0.21494896"
                           z3="10.6625"
                           zFract="0.63318114"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.85067"
                           xFract="0.36129497"
                           y3="1.72319"
                           yFract="0.38952701"
                           z3="4.13969"
                           zFract="0.24583106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.07423"
                           xFract="0.96060273"
                           y3="3.17431"
                           yFract="0.71755295"
                           z3="6.32286"
                           zFract="0.37547627"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.77616"
                           xFract="0.80253732"
                           y3="4.02413"
                           yFract="0.90965434"
                           z3="0.24866"
                           zFract="0.01476641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.59027"
                           xFract="0.48591928"
                           y3="3.27684"
                           yFract="0.74072929"
                           z3="2.20489"
                           zFract="0.13093503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80203"
                           xFract="0.32759577"
                           y3="1.50928"
                           yFract="0.34117268"
                           z3="12.69729"
                           zFract="0.75401497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09099"
                           xFract="0.94938376"
                           y3="3.04602"
                           yFract="0.68855302"
                           z3="14.7483"
                           zFract="0.875812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.14251"
                           xFract="0.66547238"
                           y3="2.1769"
                           yFract="0.49208837"
                           z3="8.37481"
                           zFract="0.49732912"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.5116"
                           xFract="0.44686909"
                           y3="3.0676"
                           yFract="0.69343061"
                           z3="10.58103"
                           zFract="0.62834313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s5s8;s6;s7;s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s10s15;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.919">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95534"
                           xFract="0.83384168"
                           y3="3.99075"
                           yFract="0.90210883"
                           z3="4.18346"
                           zFract="0.24843029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75054"
                           xFract="0.45250591"
                           y3="0.97157"
                           yFract="0.21962363"
                           z3="6.32921"
                           zFract="0.37585336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51125"
                           xFract="0.29686146"
                           y3="1.7410"
                           yFract="0.39355289"
                           z3="0.04299"
                           zFract="0.00255292"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59419"
                           xFract="0.00256059"
                           y3="1.05182"
                           yFract="0.23776361"
                           z3="2.0594"
                           zFract="0.12229526"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88014"
                           xFract="0.80438395"
                           y3="3.86037"
                           yFract="0.87263644"
                           z3="12.60179"
                           zFract="0.7483438"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77391"
                           xFract="0.42417141"
                           y3="0.6804"
                           yFract="0.1538047"
                           z3="14.77049"
                           zFract="0.87712973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82799"
                           xFract="0.18580396"
                           y3="0.2098"
                           yFract="0.04742544"
                           z3="8.35936"
                           zFract="0.49641164"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47489"
                           xFract="0.95832176"
                           y3="0.72812"
                           yFract="0.1645924"
                           z3="10.37957"
                           zFract="0.61637965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16027"
                           xFract="0.81499309"
                           y3="1.73699"
                           yFract="0.39264701"
                           z3="4.25671"
                           zFract="0.25278016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.56083"
                           xFract="0.47637075"
                           y3="3.24335"
                           yFract="0.73315888"
                           z3="6.1756"
                           zFract="0.36673139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76487"
                           xFract="0.28615123"
                           y3="3.85654"
                           yFract="0.87177009"
                           z3="0.10238"
                           zFract="0.00607973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18165"
                           xFract="0.99090436"
                           y3="3.25635"
                           yFract="0.7360981"
                           z3="2.13187"
                           zFract="0.12659882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.43059"
                           xFract="0.85810052"
                           y3="1.65018"
                           yFract="0.37302368"
                           z3="12.45748"
                           zFract="0.73977411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47768"
                           xFract="0.43056962"
                           y3="2.98214"
                           yFract="0.67411238"
                           z3="14.75068"
                           zFract="0.87595333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57411"
                           xFract="0.14806001"
                           y3="2.30436"
                           yFract="0.52090009"
                           z3="8.52066"
                           zFract="0.50599027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32648"
                           xFract="0.99847957"
                           y3="3.07252"
                           yFract="0.69454339"
                           z3="10.45983"
                           zFract="0.6211458"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65964"
                           xFract="0.31830272"
                           y3="3.95874"
                           yFract="0.8948724"
                           z3="4.10038"
                           zFract="0.24349667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.43563"
                           xFract="0.98120706"
                           y3="0.9986"
                           yFract="0.22573435"
                           z3="6.34057"
                           zFract="0.37652796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12763"
                           xFract="0.80684352"
                           y3="1.72142"
                           yFract="0.38912741"
                           z3="16.77877"
                           zFract="0.99638928"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84625"
                           xFract="0.48773405"
                           y3="1.11748"
                           yFract="0.25260658"
                           z3="2.08978"
                           zFract="0.12409935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50044"
                           xFract="0.34217836"
                           y3="3.89424"
                           yFract="0.88029222"
                           z3="12.61363"
                           zFract="0.74904691"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43531"
                           xFract="0.95714919"
                           y3="0.7863"
                           yFract="0.17774397"
                           z3="14.87398"
                           zFract="0.88327537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.34758"
                           xFract="0.65598707"
                           y3="0.00574"
                           yFract="0.00129826"
                           z3="8.2641"
                           zFract="0.49075473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93822"
                           xFract="0.48773816"
                           y3="0.95822"
                           yFract="0.21660591"
                           z3="10.65223"
                           zFract="0.63257127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.85014"
                           xFract="0.36120026"
                           y3="1.72327"
                           yFract="0.3895451"
                           z3="4.15187"
                           zFract="0.24655435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.08386"
                           xFract="0.96203358"
                           y3="3.17029"
                           yFract="0.71664423"
                           z3="6.32375"
                           zFract="0.37552912"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.76621"
                           xFract="0.80053069"
                           y3="4.02361"
                           yFract="0.90953679"
                           z3="0.24449"
                           zFract="0.01451878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.58497"
                           xFract="0.48454378"
                           y3="3.27385"
                           yFract="0.7400534"
                           z3="2.19662"
                           zFract="0.13044393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80252"
                           xFract="0.32711866"
                           y3="1.50421"
                           yFract="0.34002661"
                           z3="12.68912"
                           zFract="0.7535298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08674"
                           xFract="0.94871225"
                           y3="3.04744"
                           yFract="0.68887401"
                           z3="14.75008"
                           zFract="0.8759177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.14839"
                           xFract="0.66861385"
                           y3="2.19451"
                           yFract="0.49606911"
                           z3="8.37162"
                           zFract="0.49713969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51805"
                           xFract="0.44801875"
                           y3="3.0666"
                           yFract="0.69320456"
                           z3="10.57112"
                           zFract="0.62775464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s8;s6;s7;s8s13;s1s10;s2s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s4s9s10s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.920">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95674"
                           xFract="0.83323189"
                           y3="3.98293"
                           yFract="0.90034113"
                           z3="4.18492"
                           zFract="0.24851699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75157"
                           xFract="0.45363661"
                           y3="0.97979"
                           yFract="0.22148176"
                           z3="6.33141"
                           zFract="0.375984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51498"
                           xFract="0.29733623"
                           y3="1.73874"
                           yFract="0.39304201"
                           z3="0.04462"
                           zFract="0.00264971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-0.59895"
                           xFract="0.00076184"
                           y3="1.04415"
                           yFract="0.23602981"
                           z3="2.06263"
                           zFract="0.12248707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8730"
                           xFract="0.80401246"
                           y3="3.86945"
                           yFract="0.87468897"
                           z3="12.6060"
                           zFract="0.74859381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76894"
                           xFract="0.42286503"
                           y3="0.67745"
                           yFract="0.15313786"
                           z3="14.76402"
                           zFract="0.87674551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82284"
                           xFract="0.18541289"
                           y3="0.21526"
                           yFract="0.04865967"
                           z3="8.3551"
                           zFract="0.49615866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.47796"
                           xFract="0.95852265"
                           y3="0.72458"
                           yFract="0.16379218"
                           z3="10.38737"
                           zFract="0.61684284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15729"
                           xFract="0.81393726"
                           y3="1.73281"
                           yFract="0.39170212"
                           z3="4.24986"
                           zFract="0.25237338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.57329"
                           xFract="0.47778032"
                           y3="3.23424"
                           yFract="0.73109956"
                           z3="6.1853"
                           zFract="0.36730742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75669"
                           xFract="0.28705861"
                           y3="3.8504"
                           yFract="0.87038214"
                           z3="0.10393"
                           zFract="0.00617177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17631"
                           xFract="0.98950408"
                           y3="3.25321"
                           yFract="0.7353883"
                           z3="2.13971"
                           zFract="0.12706439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42563"
                           xFract="0.85633496"
                           y3="1.64315"
                           yFract="0.37143455"
                           z3="12.45018"
                           zFract="0.7393406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.47897"
                           xFract="0.43072948"
                           y3="2.98132"
                           yFract="0.67392702"
                           z3="14.7567"
                           zFract="0.87631082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.57102"
                           xFract="0.15000088"
                           y3="2.31618"
                           yFract="0.523572"
                           z3="8.52099"
                           zFract="0.50600986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32549"
                           xFract="0.99908485"
                           y3="3.07959"
                           yFract="0.69614156"
                           z3="10.46075"
                           zFract="0.62120043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65951"
                           xFract="0.31719679"
                           y3="3.94873"
                           yFract="0.89260964"
                           z3="4.10799"
                           zFract="0.24394859"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.44493"
                           xFract="0.98373069"
                           y3="1.00482"
                           yFract="0.22714038"
                           z3="6.34895"
                           zFract="0.3770256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11907"
                           xFract="0.80478349"
                           y3="1.71802"
                           yFract="0.38835884"
                           z3="16.77617"
                           zFract="0.99623489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83385"
                           xFract="0.48395704"
                           y3="1.10554"
                           yFract="0.24990755"
                           z3="2.09827"
                           zFract="0.12460352"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49755"
                           xFract="0.34306059"
                           y3="3.89704"
                           yFract="0.88092516"
                           z3="12.60396"
                           zFract="0.74847266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43802"
                           xFract="0.9578176"
                           y3="0.78752"
                           yFract="0.17801975"
                           z3="14.87143"
                           zFract="0.88312394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.35284"
                           xFract="0.65868731"
                           y3="0.02052"
                           yFract="0.00463928"
                           z3="8.26494"
                           zFract="0.49080461"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94022"
                           xFract="0.48893443"
                           y3="0.96534"
                           yFract="0.21821538"
                           z3="10.64041"
                           zFract="0.63186935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84721"
                           xFract="0.36069448"
                           y3="1.72387"
                           yFract="0.38968073"
                           z3="4.16478"
                           zFract="0.247321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.09397"
                           xFract="0.96356293"
                           y3="3.16631"
                           yFract="0.71574456"
                           z3="6.32444"
                           zFract="0.3755701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7564"
                           xFract="0.79840453"
                           y3="4.02179"
                           yFract="0.90912538"
                           z3="0.23847"
                           zFract="0.01416129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.57979"
                           xFract="0.48319177"
                           y3="3.27086"
                           yFract="0.73937751"
                           z3="2.18792"
                           zFract="0.12992729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80237"
                           xFract="0.32663154"
                           y3="1.50016"
                           yFract="0.33911111"
                           z3="12.6810"
                           zFract="0.7530476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08193"
                           xFract="0.94785539"
                           y3="3.04819"
                           yFract="0.68904355"
                           z3="14.75134"
                           zFract="0.87599253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.15352"
                           xFract="0.67176673"
                           y3="2.21352"
                           yFract="0.50036632"
                           z3="8.36918"
                           zFract="0.49699479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52643"
                           xFract="0.44951684"
                           y3="3.06534"
                           yFract="0.69291974"
                           z3="10.56087"
                           zFract="0.62714595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s2;;s1s2;s1s2;s3;s1s9;s8;s6;s7;s8s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s4s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s4s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.921">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95794"
                           xFract="0.83262138"
                           y3="3.97545"
                           yFract="0.89865027"
                           z3="4.18667"
                           zFract="0.24862091"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75385"
                           xFract="0.45499846"
                           y3="0.98789"
                           yFract="0.22331276"
                           z3="6.33266"
                           zFract="0.37605823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51967"
                           xFract="0.29798989"
                           y3="1.7364"
                           yFract="0.39251306"
                           z3="0.04593"
                           zFract="0.0027275"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.50342"
                           xFract="0.99881021"
                           y3="1.03693"
                           yFract="0.23439886"
                           z3="2.06735"
                           zFract="0.12276737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86707"
                           xFract="0.80379081"
                           y3="3.87776"
                           yFract="0.87656744"
                           z3="12.61041"
                           zFract="0.74885569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76489"
                           xFract="0.421871"
                           y3="0.67567"
                           yFract="0.15273549"
                           z3="14.7579"
                           zFract="0.87638208"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81697"
                           xFract="0.18476558"
                           y3="0.2197"
                           yFract="0.04966333"
                           z3="8.35175"
                           zFract="0.49595973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48133"
                           xFract="0.95880035"
                           y3="0.7212"
                           yFract="0.16302813"
                           z3="10.39568"
                           zFract="0.61733632"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15585"
                           xFract="0.81316257"
                           y3="1.72845"
                           yFract="0.39071654"
                           z3="4.2428"
                           zFract="0.25195413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.58561"
                           xFract="0.47911162"
                           y3="3.22468"
                           yFract="0.72893853"
                           z3="6.19527"
                           zFract="0.36789947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74841"
                           xFract="0.28806695"
                           y3="3.84498"
                           yFract="0.86915695"
                           z3="0.10493"
                           zFract="0.00623116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17062"
                           xFract="0.98797199"
                           y3="3.24951"
                           yFract="0.73455192"
                           z3="2.1476"
                           zFract="0.12753293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.42017"
                           xFract="0.85453368"
                           y3="1.63667"
                           yFract="0.36996975"
                           z3="12.44415"
                           zFract="0.73898252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48106"
                           xFract="0.43106855"
                           y3="2.9807"
                           yFract="0.67378687"
                           z3="14.76272"
                           zFract="0.87666831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56698"
                           xFract="0.15216163"
                           y3="2.3283"
                           yFract="0.52631172"
                           z3="8.51995"
                           zFract="0.5059481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.32285"
                           xFract="0.9994259"
                           y3="3.08718"
                           yFract="0.69785728"
                           z3="10.46199"
                           zFract="0.62127407"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65911"
                           xFract="0.31609964"
                           y3="3.93833"
                           yFract="0.89025873"
                           z3="4.11679"
                           zFract="0.24447116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.45396"
                           xFract="0.98623085"
                           y3="1.0113"
                           yFract="0.22860519"
                           z3="6.35677"
                           zFract="0.37748998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10949"
                           xFract="0.80251587"
                           y3="1.71455"
                           yFract="0.38757444"
                           z3="16.77411"
                           zFract="0.99611256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82247"
                           xFract="0.48031078"
                           y3="1.09299"
                           yFract="0.24707062"
                           z3="2.10619"
                           zFract="0.12507384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49543"
                           xFract="0.34369714"
                           y3="3.8990"
                           yFract="0.88136822"
                           z3="12.59466"
                           zFract="0.74792039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43988"
                           xFract="0.95831849"
                           y3="0.78873"
                           yFract="0.17829327"
                           z3="14.8680"
                           zFract="0.88292025"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.35801"
                           xFract="0.6613654"
                           y3="0.03526"
                           yFract="0.00797126"
                           z3="8.26672"
                           zFract="0.49091031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94221"
                           xFract="0.49009822"
                           y3="0.97219"
                           yFract="0.21976382"
                           z3="10.62701"
                           zFract="0.63107361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84183"
                           xFract="0.3597622"
                           y3="1.72494"
                           yFract="0.3899226"
                           z3="4.17833"
                           zFract="0.24812565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.1046"
                           xFract="0.9652065"
                           y3="3.16244"
                           yFract="0.71486974"
                           z3="6.3249"
                           zFract="0.37559741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74686"
                           xFract="0.79618543"
                           y3="4.01868"
                           yFract="0.90842236"
                           z3="0.23061"
                           zFract="0.01369453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.57472"
                           xFract="0.48185452"
                           y3="3.26781"
                           yFract="0.73868806"
                           z3="2.17889"
                           zFract="0.12939105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80154"
                           xFract="0.32613337"
                           y3="1.49719"
                           yFract="0.33843974"
                           z3="12.67291"
                           zFract="0.75256719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07657"
                           xFract="0.94680948"
                           y3="3.04822"
                           yFract="0.68905033"
                           z3="14.75209"
                           zFract="0.87603706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.15782"
                           xFract="0.67490745"
                           y3="2.23386"
                           yFract="0.50496417"
                           z3="8.36752"
                           zFract="0.49689621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53669"
                           xFract="0.45135698"
                           y3="3.06385"
                           yFract="0.69258292"
                           z3="10.55032"
                           zFract="0.62651945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7;s8s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.922">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95892"
                           xFract="0.83201075"
                           y3="3.96835"
                           yFract="0.89704532"
                           z3="4.18876"
                           zFract="0.24874503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7575"
                           xFract="0.45660025"
                           y3="0.99574"
                           yFract="0.22508726"
                           z3="6.3330"
                           zFract="0.37607842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52525"
                           xFract="0.29879969"
                           y3="1.7339"
                           yFract="0.39194794"
                           z3="0.04695"
                           zFract="0.00278808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.49653"
                           xFract="0.99669621"
                           y3="1.03016"
                           yFract="0.2328685"
                           z3="2.07349"
                           zFract="0.12313198"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86243"
                           xFract="0.80372224"
                           y3="3.88519"
                           yFract="0.87824699"
                           z3="12.61506"
                           zFract="0.74913183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7618"
                           xFract="0.42119714"
                           y3="0.67506"
                           yFract="0.15259759"
                           z3="14.75212"
                           zFract="0.87603884"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81048"
                           xFract="0.18389291"
                           y3="0.22322"
                           yFract="0.05045902"
                           z3="8.34934"
                           zFract="0.49581661"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.4850"
                           xFract="0.95916617"
                           y3="0.71808"
                           yFract="0.16232286"
                           z3="10.40445"
                           zFract="0.61785712"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15594"
                           xFract="0.81266027"
                           y3="1.72385"
                           yFract="0.38967671"
                           z3="4.23556"
                           zFract="0.25152419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.5978"
                           xFract="0.4803847"
                           y3="3.21483"
                           yFract="0.72671194"
                           z3="6.20555"
                           zFract="0.36850994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7402"
                           xFract="0.2891407"
                           y3="3.84026"
                           yFract="0.86809"
                           z3="0.10537"
                           zFract="0.00625728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.16455"
                           xFract="0.98629656"
                           y3="3.2452"
                           yFract="0.73357764"
                           z3="2.15544"
                           zFract="0.1279985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.41421"
                           xFract="0.85271024"
                           y3="1.63086"
                           yFract="0.3686564"
                           z3="12.43941"
                           zFract="0.73870104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48392"
                           xFract="0.43158323"
                           y3="2.9803"
                           yFract="0.67369645"
                           z3="14.76868"
                           zFract="0.87702224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.56201"
                           xFract="0.15453723"
                           y3="2.34071"
                           yFract="0.529117"
                           z3="8.51761"
                           zFract="0.50580915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.3187"
                           xFract="0.99953124"
                           y3="3.0953"
                           yFract="0.69969281"
                           z3="10.46358"
                           zFract="0.62136849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65843"
                           xFract="0.31501548"
                           y3="3.92756"
                           yFract="0.88782417"
                           z3="4.12679"
                           zFract="0.245065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.46269"
                           xFract="0.98869376"
                           y3="1.01797"
                           yFract="0.23011294"
                           z3="6.36395"
                           zFract="0.37791635"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09895"
                           xFract="0.80005579"
                           y3="1.71104"
                           yFract="0.386781"
                           z3="16.77261"
                           zFract="0.99602348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81214"
                           xFract="0.47680225"
                           y3="1.07984"
                           yFract="0.24409806"
                           z3="2.11358"
                           zFract="0.12551268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49414"
                           xFract="0.34406722"
                           y3="3.90004"
                           yFract="0.88160331"
                           z3="12.58574"
                           zFract="0.74739069"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44084"
                           xFract="0.9586477"
                           y3="0.78998"
                           yFract="0.17857583"
                           z3="14.86369"
                           zFract="0.88266431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36299"
                           xFract="0.66400856"
                           y3="0.05002"
                           yFract="0.01130776"
                           z3="8.26946"
                           zFract="0.49107302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94422"
                           xFract="0.49123202"
                           y3="0.97874"
                           yFract="0.22124445"
                           z3="10.61201"
                           zFract="0.63018285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.8340"
                           xFract="0.35839551"
                           y3="1.72641"
                           yFract="0.39025489"
                           z3="4.19244"
                           zFract="0.24896356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.11581"
                           xFract="0.96698057"
                           y3="3.15872"
                           yFract="0.71402884"
                           z3="6.32506"
                           zFract="0.37560691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73771"
                           xFract="0.79390139"
                           y3="4.01432"
                           yFract="0.90743678"
                           z3="0.22095"
                           zFract="0.01312088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.56974"
                           xFract="0.48052245"
                           y3="3.26465"
                           yFract="0.73797374"
                           z3="2.16967"
                           zFract="0.12884353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80002"
                           xFract="0.32563124"
                           y3="1.49538"
                           yFract="0.33803059"
                           z3="12.66485"
                           zFract="0.75208855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0707"
                           xFract="0.94558123"
                           y3="3.04752"
                           yFract="0.68889209"
                           z3="14.7523"
                           zFract="0.87604953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16122"
                           xFract="0.6780144"
                           y3="2.25546"
                           yFract="0.50984685"
                           z3="8.36663"
                           zFract="0.49684336"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.54874"
                           xFract="0.45352494"
                           y3="3.06216"
                           yFract="0.6922009"
                           z3="10.5395"
                           zFract="0.62587692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7;s8s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.923">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95963"
                           xFract="0.83139248"
                           y3="3.96165"
                           yFract="0.89553079"
                           z3="4.19121"
                           zFract="0.24889052"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76264"
                           xFract="0.4584553"
                           y3="1.00325"
                           yFract="0.22678489"
                           z3="6.33249"
                           zFract="0.37604814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53162"
                           xFract="0.29973476"
                           y3="1.73114"
                           yFract="0.39132404"
                           z3="0.04771"
                           zFract="0.00283321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.48853"
                           xFract="0.99441352"
                           y3="1.02382"
                           yFract="0.23143534"
                           z3="2.08095"
                           zFract="0.12357499"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85911"
                           xFract="0.80380131"
                           y3="3.89164"
                           yFract="0.87970501"
                           z3="12.61997"
                           zFract="0.7494234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7597"
                           xFract="0.42084594"
                           y3="0.67559"
                           yFract="0.1527174"
                           z3="14.74669"
                           zFract="0.87571639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.80347"
                           xFract="0.18282577"
                           y3="0.22592"
                           yFract="0.05106936"
                           z3="8.34788"
                           zFract="0.49572991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.48897"
                           xFract="0.9596348"
                           y3="0.71535"
                           yFract="0.16170574"
                           z3="10.41359"
                           zFract="0.61839989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15753"
                           xFract="0.81241659"
                           y3="1.71894"
                           yFract="0.38856681"
                           z3="4.22819"
                           zFract="0.25108653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.60985"
                           xFract="0.48161567"
                           y3="3.20485"
                           yFract="0.72445597"
                           z3="6.2162"
                           zFract="0.36914238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7322"
                           xFract="0.29025133"
                           y3="3.83623"
                           yFract="0.86717902"
                           z3="0.10525"
                           zFract="0.00625016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15809"
                           xFract="0.98447244"
                           y3="3.24025"
                           yFract="0.73245869"
                           z3="2.16311"
                           zFract="0.12845397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40772"
                           xFract="0.85087008"
                           y3="1.62582"
                           yFract="0.3675171"
                           z3="12.43598"
                           zFract="0.73849735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48752"
                           xFract="0.43226763"
                           y3="2.98012"
                           yFract="0.67365576"
                           z3="14.77453"
                           zFract="0.87736964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.55613"
                           xFract="0.15712261"
                           y3="2.3534"
                           yFract="0.53198557"
                           z3="8.51399"
                           zFract="0.50559418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.31319"
                           xFract="0.99942233"
                           y3="3.10388"
                           yFract="0.70163231"
                           z3="10.46553"
                           zFract="0.62148429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65743"
                           xFract="0.31395779"
                           y3="3.91647"
                           yFract="0.88531728"
                           z3="4.13797"
                           zFract="0.24572892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.47107"
                           xFract="0.99110284"
                           y3="1.02477"
                           yFract="0.23165008"
                           z3="6.37043"
                           zFract="0.37830116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08753"
                           xFract="0.79742004"
                           y3="1.7075"
                           yFract="0.38598079"
                           z3="16.77171"
                           zFract="0.99597003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80284"
                           xFract="0.47343319"
                           y3="1.06614"
                           yFract="0.24100118"
                           z3="2.12045"
                           zFract="0.12592065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49371"
                           xFract="0.34415931"
                           y3="3.90011"
                           yFract="0.88161914"
                           z3="12.57717"
                           zFract="0.74688177"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44087"
                           xFract="0.95880164"
                           y3="0.79129"
                           yFract="0.17887196"
                           z3="14.85852"
                           zFract="0.88235729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36769"
                           xFract="0.66660143"
                           y3="0.06482"
                           yFract="0.01465329"
                           z3="8.27316"
                           zFract="0.49129275"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94627"
                           xFract="0.49233183"
                           y3="0.98492"
                           yFract="0.22264144"
                           z3="10.59542"
                           zFract="0.62919767"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.82377"
                           xFract="0.35659855"
                           y3="1.72823"
                           yFract="0.3906663"
                           z3="4.20699"
                           zFract="0.24982759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.12764"
                           xFract="0.96890088"
                           y3="3.15522"
                           yFract="0.71323767"
                           z3="6.32487"
                           zFract="0.37559563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72908"
                           xFract="0.79158578"
                           y3="4.00878"
                           yFract="0.90618446"
                           z3="0.20953"
                           zFract="0.01244271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.56486"
                           xFract="0.47919187"
                           y3="3.26133"
                           yFract="0.73722325"
                           z3="2.16038"
                           zFract="0.12829185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79779"
                           xFract="0.3251246"
                           y3="1.49476"
                           yFract="0.33789044"
                           z3="12.6568"
                           zFract="0.75161051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06436"
                           xFract="0.94417506"
                           y3="3.04606"
                           yFract="0.68856206"
                           z3="14.75197"
                           zFract="0.87602994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16365"
                           xFract="0.68106482"
                           y3="2.27824"
                           yFract="0.51499627"
                           z3="8.36651"
                           zFract="0.49683623"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.56247"
                           xFract="0.45600369"
                           y3="3.06031"
                           yFract="0.69178271"
                           z3="10.52845"
                           zFract="0.62522073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7;s8s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.924">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96006"
                           xFract="0.83076573"
                           y3="3.95536"
                           yFract="0.89410893"
                           z3="4.19406"
                           zFract="0.24905976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76936"
                           xFract="0.46056653"
                           y3="1.01029"
                           yFract="0.22837628"
                           z3="6.33122"
                           zFract="0.37597272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53867"
                           xFract="0.30076227"
                           y3="1.72802"
                           yFract="0.39061877"
                           z3="0.04825"
                           zFract="0.00286527"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.47945"
                           xFract="0.99196686"
                           y3="1.0179"
                           yFract="0.23009712"
                           z3="2.08959"
                           zFract="0.12408806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85717"
                           xFract="0.80402735"
                           y3="3.8970"
                           yFract="0.88091664"
                           z3="12.62514"
                           zFract="0.74973042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7586"
                           xFract="0.42081596"
                           y3="0.67723"
                           yFract="0.15308812"
                           z3="14.7416"
                           zFract="0.87541413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.79606"
                           xFract="0.18159894"
                           y3="0.2279"
                           yFract="0.05151693"
                           z3="8.34735"
                           zFract="0.49569844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49324"
                           xFract="0.9602198"
                           y3="0.71313"
                           yFract="0.16120391"
                           z3="10.42303"
                           zFract="0.61896047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16051"
                           xFract="0.81240658"
                           y3="1.71369"
                           yFract="0.38738005"
                           z3="4.22074"
                           zFract="0.25064412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.62179"
                           xFract="0.48282964"
                           y3="3.19491"
                           yFract="0.72220904"
                           z3="6.22724"
                           zFract="0.36979798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7246"
                           xFract="0.29135937"
                           y3="3.83287"
                           yFract="0.86641949"
                           z3="0.10456"
                           zFract="0.00620918"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15124"
                           xFract="0.98249964"
                           y3="3.23466"
                           yFract="0.73119507"
                           z3="2.1705"
                           zFract="0.12889282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.40068"
                           xFract="0.84902058"
                           y3="1.62165"
                           yFract="0.36657448"
                           z3="12.43389"
                           zFract="0.73837324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.4918"
                           xFract="0.43311342"
                           y3="2.98019"
                           yFract="0.67367158"
                           z3="14.78019"
                           zFract="0.87770575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54936"
                           xFract="0.15991162"
                           y3="2.36635"
                           yFract="0.53491292"
                           z3="8.50917"
                           zFract="0.50530795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.30651"
                           xFract="0.99913184"
                           y3="3.11288"
                           yFract="0.70366676"
                           z3="10.46784"
                           zFract="0.62162147"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65608"
                           xFract="0.31294037"
                           y3="3.90513"
                           yFract="0.88275387"
                           z3="4.15029"
                           zFract="0.24646053"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.47904"
                           xFract="0.99343391"
                           y3="1.03159"
                           yFract="0.23319174"
                           z3="6.37611"
                           zFract="0.37863846"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07533"
                           xFract="0.79462934"
                           y3="1.70394"
                           yFract="0.38517604"
                           z3="16.77143"
                           zFract="0.99595341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79457"
                           xFract="0.47020813"
                           y3="1.05193"
                           yFract="0.23778901"
                           z3="2.12686"
                           zFract="0.1263013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49418"
                           xFract="0.34395993"
                           y3="3.89916"
                           yFract="0.88140439"
                           z3="12.56894"
                           zFract="0.74639304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43995"
                           xFract="0.95878316"
                           y3="0.79272"
                           yFract="0.17919521"
                           z3="14.85252"
                           zFract="0.88200099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37202"
                           xFract="0.66913203"
                           y3="0.07971"
                           yFract="0.01801918"
                           z3="8.27782"
                           zFract="0.49156947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9484"
                           xFract="0.49339871"
                           y3="0.99067"
                           yFract="0.22394123"
                           z3="10.57728"
                           zFract="0.62812044"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.81123"
                           xFract="0.35437875"
                           y3="1.73031"
                           yFract="0.39113648"
                           z3="4.22184"
                           zFract="0.25070945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.14009"
                           xFract="0.97097534"
                           y3="3.15201"
                           yFract="0.71251205"
                           z3="6.3243"
                           zFract="0.37556178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72112"
                           xFract="0.78927474"
                           y3="4.00212"
                           yFract="0.90467897"
                           z3="0.19643"
                           zFract="0.01166479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.56009"
                           xFract="0.47786023"
                           y3="3.25781"
                           yFract="0.73642756"
                           z3="2.15117"
                           zFract="0.12774493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79485"
                           xFract="0.32461913"
                           y3="1.49538"
                           yFract="0.33803059"
                           z3="12.64875"
                           zFract="0.75113247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05762"
                           xFract="0.94260695"
                           y3="3.04386"
                           yFract="0.68806474"
                           z3="14.7511"
                           zFract="0.87597827"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16505"
                           xFract="0.68403228"
                           y3="2.30207"
                           yFract="0.52038304"
                           z3="8.36713"
                           zFract="0.49687305"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57774"
                           xFract="0.45877149"
                           y3="3.05835"
                           yFract="0.69133966"
                           z3="10.51725"
                           zFract="0.62455563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7;s8s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.925">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96016"
                           xFract="0.83012411"
                           y3="3.94951"
                           yFract="0.89278654"
                           z3="4.19734"
                           zFract="0.24925454"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77773"
                           xFract="0.46293522"
                           y3="1.01675"
                           yFract="0.22983657"
                           z3="6.32927"
                           zFract="0.37585692"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54625"
                           xFract="0.3018438"
                           y3="1.72446"
                           yFract="0.38981403"
                           z3="0.04861"
                           zFract="0.00288665"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.4693"
                           xFract="0.98935369"
                           y3="1.01236"
                           yFract="0.2288448"
                           z3="2.09927"
                           zFract="0.1246629"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85662"
                           xFract="0.80439551"
                           y3="3.90121"
                           yFract="0.88186831"
                           z3="12.63058"
                           zFract="0.75005346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75851"
                           xFract="0.42110238"
                           y3="0.67992"
                           yFract="0.1536962"
                           z3="14.73683"
                           zFract="0.87513086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.78837"
                           xFract="0.18024723"
                           y3="0.22926"
                           yFract="0.05182436"
                           z3="8.34773"
                           zFract="0.495721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.49778"
                           xFract="0.96093225"
                           y3="0.71157"
                           yFract="0.16085128"
                           z3="10.43269"
                           zFract="0.61953412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16479"
                           xFract="0.812607"
                           y3="1.70805"
                           yFract="0.38610513"
                           z3="4.21328"
                           zFract="0.25020112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.63359"
                           xFract="0.48404106"
                           y3="3.18519"
                           yFract="0.72001183"
                           z3="6.23871"
                           zFract="0.37047911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71756"
                           xFract="0.29243013"
                           y3="3.83015"
                           yFract="0.86580464"
                           z3="0.10328"
                           zFract="0.00613317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.14402"
                           xFract="0.98038207"
                           y3="3.22843"
                           yFract="0.72978678"
                           z3="2.1775"
                           zFract="0.12930851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.39306"
                           xFract="0.84716718"
                           y3="1.61845"
                           yFract="0.36585111"
                           z3="12.43314"
                           zFract="0.7383287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49668"
                           xFract="0.43410492"
                           y3="2.98051"
                           yFract="0.67374392"
                           z3="14.7856"
                           zFract="0.87802702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.54177"
                           xFract="0.16288827"
                           y3="2.37954"
                           yFract="0.53789452"
                           z3="8.50323"
                           zFract="0.50495521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.29886"
                           xFract="0.99868764"
                           y3="3.1222"
                           yFract="0.70577354"
                           z3="10.47052"
                           zFract="0.62178062"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65438"
                           xFract="0.31197225"
                           y3="3.89362"
                           yFract="0.88015204"
                           z3="4.16367"
                           zFract="0.24725508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.48655"
                           xFract="0.9956659"
                           y3="1.03833"
                           yFract="0.23471532"
                           z3="6.38094"
                           zFract="0.37892529"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06249"
                           xFract="0.79171449"
                           y3="1.70039"
                           yFract="0.38437357"
                           z3="16.77178"
                           zFract="0.99597419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78731"
                           xFract="0.46712993"
                           y3="1.03727"
                           yFract="0.23447511"
                           z3="2.13285"
                           zFract="0.12665701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49558"
                           xFract="0.34346094"
                           y3="3.89717"
                           yFract="0.88095455"
                           z3="12.56104"
                           zFract="0.74592391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43805"
                           xFract="0.95858979"
                           y3="0.7943"
                           yFract="0.17955237"
                           z3="14.84572"
                           zFract="0.88159718"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37587"
                           xFract="0.67158223"
                           y3="0.09472"
                           yFract="0.02141219"
                           z3="8.28344"
                           zFract="0.49190321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95065"
                           xFract="0.49442917"
                           y3="0.99589"
                           yFract="0.22512121"
                           z3="10.55767"
                           zFract="0.62695592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.79652"
                           xFract="0.35175561"
                           y3="1.73258"
                           yFract="0.39164961"
                           z3="4.23684"
                           zFract="0.25160021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.15317"
                           xFract="0.97321156"
                           y3="3.14914"
                           yFract="0.71186329"
                           z3="6.32331"
                           zFract="0.37550299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71397"
                           xFract="0.78700812"
                           y3="3.99445"
                           yFract="0.90294517"
                           z3="0.18174"
                           zFract="0.01079244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.55544"
                           xFract="0.47652269"
                           y3="3.25403"
                           yFract="0.73557309"
                           z3="2.14217"
                           zFract="0.12721047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79124"
                           xFract="0.32412604"
                           y3="1.49727"
                           yFract="0.33845782"
                           z3="12.6407"
                           zFract="0.75065443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05056"
                           xFract="0.94089256"
                           y3="3.04092"
                           yFract="0.68740016"
                           z3="14.74971"
                           zFract="0.87589573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16538"
                           xFract="0.68689312"
                           y3="2.32681"
                           yFract="0.52597551"
                           z3="8.36846"
                           zFract="0.49695203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59436"
                           xFract="0.46179566"
                           y3="3.05632"
                           yFract="0.69088078"
                           z3="10.50597"
                           zFract="0.62388578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s14s19s22;s2s7s16s23s24s26;s5s15s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.926">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95993"
                           xFract="0.82946423"
                           y3="3.94407"
                           yFract="0.89155683"
                           z3="4.20107"
                           zFract="0.24947604"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78782"
                           xFract="0.46556152"
                           y3="1.02251"
                           yFract="0.23113862"
                           z3="6.32677"
                           zFract="0.37570846"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.55419"
                           xFract="0.3029325"
                           y3="1.72034"
                           yFract="0.38888271"
                           z3="0.04883"
                           zFract="0.00289972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.45816"
                           xFract="0.98658627"
                           y3="1.00717"
                           yFract="0.2276716"
                           z3="2.1098"
                           zFract="0.12528821"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85748"
                           xFract="0.80489955"
                           y3="3.90418"
                           yFract="0.88253968"
                           z3="12.63628"
                           zFract="0.75039195"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75941"
                           xFract="0.42169676"
                           y3="0.68362"
                           yFract="0.15453258"
                           z3="14.73238"
                           zFract="0.87486661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.78054"
                           xFract="0.17881046"
                           y3="0.23011"
                           yFract="0.0520165"
                           z3="8.34897"
                           zFract="0.49579464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50256"
                           xFract="0.96178437"
                           y3="0.71083"
                           yFract="0.160684"
                           z3="10.44251"
                           zFract="0.62011727"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17019"
                           xFract="0.81298145"
                           y3="1.70201"
                           yFract="0.38473979"
                           z3="4.20588"
                           zFract="0.24976168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.64526"
                           xFract="0.48527563"
                           y3="3.1759"
                           yFract="0.71791183"
                           z3="6.25063"
                           zFract="0.37118697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71126"
                           xFract="0.29342383"
                           y3="3.82803"
                           yFract="0.86532542"
                           z3="0.1014"
                           zFract="0.00602153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13643"
                           xFract="0.978122"
                           y3="3.22158"
                           yFract="0.72823834"
                           z3="2.18401"
                           zFract="0.12969509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.38484"
                           xFract="0.8453116"
                           y3="1.61627"
                           yFract="0.36535832"
                           z3="12.43371"
                           zFract="0.73836255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5021"
                           xFract="0.43523378"
                           y3="2.98111"
                           yFract="0.67387955"
                           z3="14.79071"
                           zFract="0.87833047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53345"
                           xFract="0.16603044"
                           y3="2.39293"
                           yFract="0.54092133"
                           z3="8.49625"
                           zFract="0.50454071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2905"
                           xFract="0.9981293"
                           y3="3.13174"
                           yFract="0.70793006"
                           z3="10.47355"
                           zFract="0.62196055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.65232"
                           xFract="0.31106783"
                           y3="3.88205"
                           yFract="0.87753664"
                           z3="4.17803"
                           zFract="0.24810784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.49357"
                           xFract="0.99777822"
                           y3="1.04486"
                           yFract="0.23619143"
                           z3="6.38487"
                           zFract="0.37915867"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04917"
                           xFract="0.78870905"
                           y3="1.69687"
                           yFract="0.38357787"
                           z3="16.77279"
                           zFract="0.99603417"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78102"
                           xFract="0.46420093"
                           y3="1.02225"
                           yFract="0.23107984"
                           z3="2.13847"
                           zFract="0.12699075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.49789"
                           xFract="0.34266739"
                           y3="3.89415"
                           yFract="0.88027188"
                           z3="12.55346"
                           zFract="0.74547378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43518"
                           xFract="0.95822913"
                           y3="0.79608"
                           yFract="0.17995474"
                           z3="14.83816"
                           zFract="0.88114824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37915"
                           xFract="0.67393554"
                           y3="0.10986"
                           yFract="0.02483458"
                           z3="8.28998"
                           zFract="0.49229158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95305"
                           xFract="0.49542118"
                           y3="1.00051"
                           yFract="0.22616556"
                           z3="10.53673"
                           zFract="0.62571242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77981"
                           xFract="0.34875225"
                           y3="1.73495"
                           yFract="0.39218534"
                           z3="4.25181"
                           zFract="0.25248918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.16686"
                           xFract="0.97561467"
                           y3="3.14669"
                           yFract="0.71130947"
                           z3="6.32188"
                           zFract="0.37541807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70779"
                           xFract="0.78483306"
                           y3="3.98591"
                           yFract="0.9010147"
                           z3="0.16561"
                           zFract="0.00983457"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.55093"
                           xFract="0.47517865"
                           y3="3.24995"
                           yFract="0.7346508"
                           z3="2.1335"
                           zFract="0.12669561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78697"
                           xFract="0.32364502"
                           y3="1.50041"
                           yFract="0.33916762"
                           z3="12.63263"
                           zFract="0.7501752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04327"
                           xFract="0.93905402"
                           y3="3.03728"
                           yFract="0.68657733"
                           z3="14.74779"
                           zFract="0.87578171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16463"
                           xFract="0.68962505"
                           y3="2.35228"
                           yFract="0.531733"
                           z3="8.37045"
                           zFract="0.49707021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.61213"
                           xFract="0.46504609"
                           y3="3.0543"
                           yFract="0.69042416"
                           z3="10.4947"
                           zFract="0.62321652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s6s14s19s22;s2s7s16s23s24s26;s5s15s16s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.927">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95936"
                           xFract="0.82878526"
                           y3="3.93905"
                           yFract="0.89042206"
                           z3="4.20528"
                           zFract="0.24972605"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79962"
                           xFract="0.46842988"
                           y3="1.02745"
                           yFract="0.23225531"
                           z3="6.32382"
                           zFract="0.37553328"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56231"
                           xFract="0.30398751"
                           y3="1.71561"
                           yFract="0.38781349"
                           z3="0.04895"
                           zFract="0.00290684"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.44611"
                           xFract="0.98367687"
                           y3="1.0023"
                           yFract="0.22657074"
                           z3="2.12097"
                           zFract="0.12595153"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8597"
                           xFract="0.80552516"
                           y3="3.90587"
                           yFract="0.8829217"
                           z3="12.64221"
                           zFract="0.7507441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76127"
                           xFract="0.42258306"
                           y3="0.68824"
                           yFract="0.15557693"
                           z3="14.72823"
                           zFract="0.87462016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.77272"
                           xFract="0.1773327"
                           y3="0.23058"
                           yFract="0.05212274"
                           z3="8.3510"
                           zFract="0.49591519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.50754"
                           xFract="0.96278527"
                           y3="0.71106"
                           yFract="0.16073599"
                           z3="10.45238"
                           zFract="0.62070339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17654"
                           xFract="0.81349329"
                           y3="1.69554"
                           yFract="0.38327725"
                           z3="4.19864"
                           zFract="0.24933174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.65677"
                           xFract="0.48654895"
                           y3="3.16723"
                           yFract="0.71595198"
                           z3="6.26301"
                           zFract="0.37192214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70588"
                           xFract="0.29430073"
                           y3="3.82647"
                           yFract="0.86497278"
                           z3="0.0989"
                           zFract="0.00587307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12852"
                           xFract="0.97573485"
                           y3="3.21416"
                           yFract="0.72656105"
                           z3="2.18991"
                           zFract="0.13004546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.37603"
                           xFract="0.84345806"
                           y3="1.61513"
                           yFract="0.36510062"
                           z3="12.43558"
                           zFract="0.7384736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50794"
                           xFract="0.43647651"
                           y3="2.98199"
                           yFract="0.67407848"
                           z3="14.79542"
                           zFract="0.87861017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5245"
                           xFract="0.1693129"
                           y3="2.40647"
                           yFract="0.54398205"
                           z3="8.48837"
                           zFract="0.50407276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.28168"
                           xFract="0.99748883"
                           y3="3.14135"
                           yFract="0.71010239"
                           z3="10.47691"
                           zFract="0.62216008"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64991"
                           xFract="0.31023757"
                           y3="3.87053"
                           yFract="0.87493255"
                           z3="4.19323"
                           zFract="0.24901047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.50004"
                           xFract="0.99974557"
                           y3="1.05106"
                           yFract="0.23759294"
                           z3="6.38785"
                           zFract="0.37933563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03556"
                           xFract="0.78565136"
                           y3="1.69339"
                           yFract="0.38279121"
                           z3="16.77448"
                           zFract="0.99613453"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77563"
                           xFract="0.46141873"
                           y3="1.00697"
                           yFract="0.2276258"
                           z3="2.14378"
                           zFract="0.12730608"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50109"
                           xFract="0.34158432"
                           y3="3.89011"
                           yFract="0.87935864"
                           z3="12.5462"
                           zFract="0.74504265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43136"
                           xFract="0.95770735"
                           y3="0.79808"
                           yFract="0.18040683"
                           z3="14.82992"
                           zFract="0.88065891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38176"
                           xFract="0.67617577"
                           y3="0.12516"
                           yFract="0.02829314"
                           z3="8.29739"
                           zFract="0.49273162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95567"
                           xFract="0.49637714"
                           y3="1.00443"
                           yFract="0.22705167"
                           z3="10.51462"
                           zFract="0.62439945"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76133"
                           xFract="0.34540126"
                           y3="1.73731"
                           yFract="0.39271882"
                           z3="4.26654"
                           zFract="0.25336391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.18109"
                           xFract="0.97817661"
                           y3="3.14471"
                           yFract="0.7108619"
                           z3="6.32002"
                           zFract="0.37530762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7027"
                           xFract="0.78278662"
                           y3="3.97662"
                           yFract="0.89891469"
                           z3="0.1482"
                           zFract="0.0088007"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.54657"
                           xFract="0.4738278"
                           y3="3.24555"
                           yFract="0.73365618"
                           z3="2.1253"
                           zFract="0.12620866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7821"
                           xFract="0.32318783"
                           y3="1.5048"
                           yFract="0.34015997"
                           z3="12.62455"
                           zFract="0.74969538"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03587"
                           xFract="0.93711935"
                           y3="3.03298"
                           yFract="0.68560532"
                           z3="14.74537"
                           zFract="0.875638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.16278"
                           xFract="0.69220153"
                           y3="2.37828"
                           yFract="0.53761029"
                           z3="8.37302"
                           zFract="0.49722282"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.63081"
                           xFract="0.46848032"
                           y3="3.05233"
                           yFract="0.68997885"
                           z3="10.48353"
                           zFract="0.6225532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s13;s1s10;s9;s6;s3s4s9s12;s5s14;s6s19;s2s7s8s18;s7s8s13s16;s1s2s9s10s17s20;s1s2s9s10s18;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s6s14s19s22;s2s7s15s16s23s24s26;s5s15s16s21s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.928">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95843"
                           xFract="0.82808102"
                           y3="3.93443"
                           yFract="0.88937771"
                           z3="4.20996"
                           zFract="0.25000397"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81312"
                           xFract="0.4715282"
                           y3="1.03148"
                           yFract="0.23316629"
                           z3="6.32057"
                           zFract="0.37534028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57041"
                           xFract="0.30496286"
                           y3="1.71021"
                           yFract="0.38659282"
                           z3="0.0490"
                           zFract="0.00290981"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.43328"
                           xFract="0.98064643"
                           y3="0.99771"
                           yFract="0.22553317"
                           z3="2.13254"
                           zFract="0.1266386"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86323"
                           xFract="0.80626142"
                           y3="3.90627"
                           yFract="0.88301212"
                           z3="12.64832"
                           zFract="0.75110694"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76403"
                           xFract="0.42373823"
                           y3="0.69368"
                           yFract="0.15680664"
                           z3="14.72434"
                           zFract="0.87438916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.76505"
                           xFract="0.17585266"
                           y3="0.23077"
                           yFract="0.05216569"
                           z3="8.35374"
                           zFract="0.4960779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.51263"
                           xFract="0.96393543"
                           y3="0.71242"
                           yFract="0.16104342"
                           z3="10.46225"
                           zFract="0.62128951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18361"
                           xFract="0.81410086"
                           y3="1.68867"
                           yFract="0.38172429"
                           z3="4.19164"
                           zFract="0.24891605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.66813"
                           xFract="0.48788446"
                           y3="3.15937"
                           yFract="0.71417523"
                           z3="6.27582"
                           zFract="0.37268285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70157"
                           xFract="0.29502354"
                           y3="3.8254"
                           yFract="0.86473091"
                           z3="0.0958"
                           zFract="0.00568898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12031"
                           xFract="0.97322907"
                           y3="3.20621"
                           yFract="0.72476395"
                           z3="2.19512"
                           zFract="0.13035485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.36664"
                           xFract="0.84161079"
                           y3="1.61505"
                           yFract="0.36508254"
                           z3="12.43872"
                           zFract="0.73866006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5141"
                           xFract="0.43781127"
                           y3="2.98313"
                           yFract="0.67433618"
                           z3="14.79968"
                           zFract="0.87886314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.51505"
                           xFract="0.17270114"
                           y3="2.42008"
                           yFract="0.54705859"
                           z3="8.47971"
                           zFract="0.5035585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.27266"
                           xFract="0.99680242"
                           y3="3.1509"
                           yFract="0.71226117"
                           z3="10.48059"
                           zFract="0.62237861"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64716"
                           xFract="0.30949648"
                           y3="3.85921"
                           yFract="0.87237366"
                           z3="4.20911"
                           zFract="0.24995349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.60223"
                           xFract="0.00154724"
                           y3="1.05678"
                           yFract="0.23888482"
                           z3="6.38987"
                           zFract="0.37945559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02187"
                           xFract="0.7825848"
                           y3="1.68997"
                           yFract="0.38201812"
                           z3="16.77684"
                           zFract="0.99627467"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7711"
                           xFract="0.45878568"
                           y3="0.99152"
                           yFract="0.22413333"
                           z3="2.14885"
                           zFract="0.12760716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.50516"
                           xFract="0.34022356"
                           y3="3.88512"
                           yFract="0.87823065"
                           z3="12.53925"
                           zFract="0.74462993"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42664"
                           xFract="0.95704104"
                           y3="0.80036"
                           yFract="0.18092223"
                           z3="14.82106"
                           zFract="0.88013277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38361"
                           xFract="0.67828644"
                           y3="0.14063"
                           yFract="0.03179014"
                           z3="8.30561"
                           zFract="0.49321975"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95856"
                           xFract="0.49729554"
                           y3="1.00755"
                           yFract="0.22775695"
                           z3="10.49157"
                           zFract="0.62303065"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74138"
                           xFract="0.34174893"
                           y3="1.73955"
                           yFract="0.39322516"
                           z3="4.28084"
                           zFract="0.2542131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.19578"
                           xFract="0.98088964"
                           y3="3.14327"
                           yFract="0.71053639"
                           z3="6.31773"
                           zFract="0.37517163"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69884"
                           xFract="0.78091541"
                           y3="3.96675"
                           yFract="0.89668358"
                           z3="0.12971"
                           zFract="0.00770269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.54241"
                           xFract="0.47247429"
                           y3="3.24078"
                           yFract="0.73257792"
                           z3="2.1177"
                           zFract="0.12575735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7767"
                           xFract="0.32276138"
                           y3="1.51038"
                           yFract="0.34142133"
                           z3="12.61646"
                           zFract="0.74921496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0285"
                           xFract="0.93512501"
                           y3="3.0281"
                           yFract="0.68450219"
                           z3="14.74249"
                           zFract="0.87546698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.15986"
                           xFract="0.69459907"
                           y3="2.40455"
                           yFract="0.54354862"
                           z3="8.37609"
                           zFract="0.49740513"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65012"
                           xFract="0.47205257"
                           y3="3.05049"
                           yFract="0.68956292"
                           z3="10.47259"
                           zFract="0.62190354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s19;s2s7s8;s7s8s13s16;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s24;s5s6s14s19s22;s2s7s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.929">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95718"
                           xFract="0.82735596"
                           y3="3.93018"
                           yFract="0.888417"
                           z3="4.21512"
                           zFract="0.25031039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.82823"
                           xFract="0.47482754"
                           y3="1.0345"
                           yFract="0.23384896"
                           z3="6.31714"
                           zFract="0.37513659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57826"
                           xFract="0.3058079"
                           y3="1.70409"
                           yFract="0.3852094"
                           z3="0.04902"
                           zFract="0.002911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.41984"
                           xFract="0.97752482"
                           y3="0.99337"
                           yFract="0.22455211"
                           z3="2.14427"
                           zFract="0.12733518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86799"
                           xFract="0.8070938"
                           y3="3.90539"
                           yFract="0.8828132"
                           z3="12.65456"
                           zFract="0.75147749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76762"
                           xFract="0.42513613"
                           y3="0.69983"
                           yFract="0.15819685"
                           z3="14.7207"
                           zFract="0.874173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.75768"
                           xFract="0.17441326"
                           y3="0.2308"
                           yFract="0.05217247"
                           z3="8.35708"
                           zFract="0.49627624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.51779"
                           xFract="0.96524057"
                           y3="0.71503"
                           yFract="0.16163341"
                           z3="10.47204"
                           zFract="0.62187088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19117"
                           xFract="0.81476254"
                           y3="1.68143"
                           yFract="0.38008769"
                           z3="4.18502"
                           zFract="0.24852293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.67931"
                           xFract="0.48930002"
                           y3="3.15253"
                           yFract="0.71262906"
                           z3="6.28902"
                           zFract="0.37346672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69845"
                           xFract="0.29556312"
                           y3="3.82477"
                           yFract="0.8645885"
                           z3="0.09211"
                           zFract="0.00546985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11187"
                           xFract="0.97062854"
                           y3="3.19782"
                           yFract="0.72286739"
                           z3="2.19956"
                           zFract="0.13061851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.35668"
                           xFract="0.83976495"
                           y3="1.61597"
                           yFract="0.3652905"
                           z3="12.44305"
                           zFract="0.7389172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52043"
                           xFract="0.43921096"
                           y3="2.98455"
                           yFract="0.67465717"
                           z3="14.80341"
                           zFract="0.87908465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.50526"
                           xFract="0.17615482"
                           y3="2.43368"
                           yFract="0.55013287"
                           z3="8.47042"
                           zFract="0.50300682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.26371"
                           xFract="0.99610711"
                           y3="3.16025"
                           yFract="0.71437473"
                           z3="10.48456"
                           zFract="0.62261437"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64412"
                           xFract="0.30885172"
                           y3="3.84824"
                           yFract="0.8698939"
                           z3="4.22547"
                           zFract="0.25092501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.59691"
                           xFract="0.00316288"
                           y3="1.06186"
                           yFract="0.24003315"
                           z3="6.39093"
                           zFract="0.37951853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00835"
                           xFract="0.77956055"
                           y3="1.68663"
                           yFract="0.38126311"
                           z3="16.77986"
                           zFract="0.99645401"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76734"
                           xFract="0.45629998"
                           y3="0.97604"
                           yFract="0.22063408"
                           z3="2.15372"
                           zFract="0.12789636"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51001"
                           xFract="0.33861064"
                           y3="3.87925"
                           yFract="0.87690373"
                           z3="12.53263"
                           zFract="0.74423681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42109"
                           xFract="0.95624728"
                           y3="0.80295"
                           yFract="0.1815077"
                           z3="14.81169"
                           zFract="0.87957635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38461"
                           xFract="0.68024991"
                           y3="0.15627"
                           yFract="0.03532556"
                           z3="8.31455"
                           zFract="0.49375065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96175"
                           xFract="0.49817208"
                           y3="1.00978"
                           yFract="0.22826104"
                           z3="10.46785"
                           zFract="0.62162206"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72027"
                           xFract="0.33784577"
                           y3="1.74158"
                           yFract="0.39368404"
                           z3="4.29448"
                           zFract="0.25502309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.21082"
                           xFract="0.98373561"
                           y3="3.1424"
                           yFract="0.71033973"
                           z3="6.31506"
                           zFract="0.37501307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69629"
                           xFract="0.77925431"
                           y3="3.95647"
                           yFract="0.89435979"
                           z3="0.11037"
                           zFract="0.0065542"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.53847"
                           xFract="0.47112203"
                           y3="3.23564"
                           yFract="0.73141603"
                           z3="2.1108"
                           zFract="0.1253476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77083"
                           xFract="0.32236951"
                           y3="1.51708"
                           yFract="0.34293586"
                           z3="12.60838"
                           zFract="0.74873514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02131"
                           xFract="0.93310938"
                           y3="3.02272"
                           yFract="0.68328604"
                           z3="14.73918"
                           zFract="0.87527042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.15594"
                           xFract="0.6968031"
                           y3="2.43084"
                           yFract="0.54949147"
                           z3="8.37955"
                           zFract="0.4976106"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.66977"
                           xFract="0.47571511"
                           y3="3.04886"
                           yFract="0.68919447"
                           z3="10.46199"
                           zFract="0.62127407"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a3 a20" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a21" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s19;s2s7s8;s7s8s13s16;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s14s19s22;s2s7s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.930">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9556"
                           xFract="0.82660246"
                           y3="3.92625"
                           yFract="0.88752862"
                           z3="4.22072"
                           zFract="0.25064294"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.84484"
                           xFract="0.47830073"
                           y3="1.03646"
                           yFract="0.23429203"
                           z3="6.31364"
                           zFract="0.37492875"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58563"
                           xFract="0.30647647"
                           y3="1.69724"
                           yFract="0.38366096"
                           z3="0.04904"
                           zFract="0.00291219"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.40598"
                           xFract="0.97434133"
                           y3="0.98921"
                           yFract="0.22361174"
                           z3="2.1559"
                           zFract="0.12802581"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.87384"
                           xFract="0.80799941"
                           y3="3.90327"
                           yFract="0.88233398"
                           z3="12.66085"
                           zFract="0.75185102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77193"
                           xFract="0.42674053"
                           y3="0.70656"
                           yFract="0.15971817"
                           z3="14.71726"
                           zFract="0.87396872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.75075"
                           xFract="0.17305774"
                           y3="0.23081"
                           yFract="0.05217473"
                           z3="8.36089"
                           zFract="0.4965025"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52291"
                           xFract="0.96669273"
                           y3="0.71901"
                           yFract="0.16253309"
                           z3="10.48168"
                           zFract="0.62244334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19896"
                           xFract="0.81543421"
                           y3="1.67388"
                           yFract="0.37838101"
                           z3="4.17891"
                           zFract="0.24816009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.69031"
                           xFract="0.49080919"
                           y3="3.14683"
                           yFract="0.71134057"
                           z3="6.30255"
                           zFract="0.37427018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69664"
                           xFract="0.29588807"
                           y3="3.82451"
                           yFract="0.86452972"
                           z3="0.08784"
                           zFract="0.00521628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10325"
                           xFract="0.96795208"
                           y3="3.18907"
                           yFract="0.72088945"
                           z3="2.20315"
                           zFract="0.1308317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.34619"
                           xFract="0.83792274"
                           y3="1.61784"
                           yFract="0.36571321"
                           z3="12.4485"
                           zFract="0.73924084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5268"
                           xFract="0.4406456"
                           y3="2.98621"
                           yFract="0.67503241"
                           z3="14.80655"
                           zFract="0.87927111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.49527"
                           xFract="0.17963748"
                           y3="2.44719"
                           yFract="0.5531868"
                           z3="8.46068"
                           zFract="0.50242842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.25509"
                           xFract="0.99543345"
                           y3="3.16922"
                           yFract="0.7164024"
                           z3="10.48878"
                           zFract="0.62286497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.64082"
                           xFract="0.30831776"
                           y3="3.8378"
                           yFract="0.86753394"
                           z3="4.24211"
                           zFract="0.25191316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.59219"
                           xFract="0.00457516"
                           y3="1.06618"
                           yFract="0.24100969"
                           z3="6.39105"
                           zFract="0.37952566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99525"
                           xFract="0.77662983"
                           y3="1.68339"
                           yFract="0.3805307"
                           z3="16.78352"
                           zFract="0.99667136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76427"
                           xFract="0.45395952"
                           y3="0.96065"
                           yFract="0.21715517"
                           z3="2.15845"
                           zFract="0.12817724"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.51557"
                           xFract="0.33677171"
                           y3="3.87261"
                           yFract="0.87540276"
                           z3="12.52635"
                           zFract="0.74386388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41481"
                           xFract="0.95534678"
                           y3="0.80586"
                           yFract="0.1821655"
                           z3="14.8019"
                           zFract="0.87899498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38472"
                           xFract="0.68205724"
                           y3="0.17207"
                           yFract="0.03889714"
                           z3="8.32411"
                           zFract="0.49431836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96531"
                           xFract="0.49901367"
                           y3="1.01106"
                           yFract="0.22855039"
                           z3="10.44372"
                           zFract="0.62018913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69835"
                           xFract="0.33374788"
                           y3="1.74329"
                           yFract="0.39407058"
                           z3="4.30728"
                           zFract="0.25578321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.22607"
                           xFract="0.98669277"
                           y3="3.14215"
                           yFract="0.71028322"
                           z3="6.31207"
                           zFract="0.37483552"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69512"
                           xFract="0.77783624"
                           y3="3.94595"
                           yFract="0.89198174"
                           z3="0.09044"
                           zFract="0.00537068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.53477"
                           xFract="0.4697738"
                           y3="3.23012"
                           yFract="0.73016823"
                           z3="2.10468"
                           zFract="0.12498417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76459"
                           xFract="0.32202049"
                           y3="1.5248"
                           yFract="0.34468097"
                           z3="12.60033"
                           zFract="0.7482571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01444"
                           xFract="0.93111006"
                           y3="3.01693"
                           yFract="0.68197721"
                           z3="14.73551"
                           zFract="0.87505248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.15109"
                           xFract="0.69879456"
                           y3="2.45686"
                           yFract="0.55537329"
                           z3="8.38326"
                           zFract="0.49783092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68946"
                           xFract="0.47941714"
                           y3="3.04751"
                           yFract="0.6888893"
                           z3="10.45186"
                           zFract="0.62067251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s14s19s22;s2s7s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.931">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95375"
                           xFract="0.82582888"
                           y3="3.92261"
                           yFract="0.8867058"
                           z3="4.22675"
                           zFract="0.25100102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.86277"
                           xFract="0.48191025"
                           y3="1.03734"
                           yFract="0.23449095"
                           z3="6.31017"
                           zFract="0.37472269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59232"
                           xFract="0.30693167"
                           y3="1.68968"
                           yFract="0.38195203"
                           z3="0.04908"
                           zFract="0.00291456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.39189"
                           xFract="0.97113091"
                           y3="0.98521"
                           yFract="0.22270753"
                           z3="2.16717"
                           zFract="0.12869507"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88065"
                           xFract="0.80896072"
                           y3="3.89998"
                           yFract="0.88159027"
                           z3="12.66711"
                           zFract="0.75222276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77685"
                           xFract="0.42851408"
                           y3="0.71373"
                           yFract="0.16133895"
                           z3="14.7140"
                           zFract="0.87377513"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.7444"
                           xFract="0.17182594"
                           y3="0.23091"
                           yFract="0.05219733"
                           z3="8.36505"
                           zFract="0.49674953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.52793"
                           xFract="0.96829032"
                           y3="0.72445"
                           yFract="0.16376281"
                           z3="10.49112"
                           zFract="0.62300392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20672"
                           xFract="0.81607175"
                           y3="1.66608"
                           yFract="0.37661783"
                           z3="4.17342"
                           zFract="0.24783408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.70113"
                           xFract="0.49243006"
                           y3="3.14243"
                           yFract="0.71034596"
                           z3="6.31633"
                           zFract="0.37508849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69619"
                           xFract="0.29597842"
                           y3="3.82453"
                           yFract="0.86453425"
                           z3="0.08305"
                           zFract="0.00493184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0945"
                           xFract="0.96522078"
                           y3="3.18006"
                           yFract="0.71885274"
                           z3="2.20585"
                           zFract="0.13099204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.33524"
                           xFract="0.83608541"
                           y3="1.62055"
                           yFract="0.36632581"
                           z3="12.45496"
                           zFract="0.73962446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53307"
                           xFract="0.4420844"
                           y3="2.98808"
                           yFract="0.67545513"
                           z3="14.80904"
                           zFract="0.87941898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.48527"
                           xFract="0.18310063"
                           y3="2.46051"
                           yFract="0.55619779"
                           z3="8.45066"
                           zFract="0.50183339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24706"
                           xFract="0.99481765"
                           y3="3.17768"
                           yFract="0.71831478"
                           z3="10.49319"
                           zFract="0.62312685"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63732"
                           xFract="0.30790094"
                           y3="3.82805"
                           yFract="0.86532995"
                           z3="4.25878"
                           zFract="0.25290309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.58806"
                           xFract="0.00577021"
                           y3="1.0696"
                           yFract="0.24178278"
                           z3="6.39029"
                           zFract="0.37948053"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98282"
                           xFract="0.77384158"
                           y3="1.68025"
                           yFract="0.3798209"
                           z3="16.78779"
                           zFract="0.99692493"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76181"
                           xFract="0.45176448"
                           y3="0.94549"
                           yFract="0.21372825"
                           z3="2.16306"
                           zFract="0.128451"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52171"
                           xFract="0.33474576"
                           y3="3.86532"
                           yFract="0.87375486"
                           z3="12.52042"
                           zFract="0.74351173"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40789"
                           xFract="0.95435942"
                           y3="0.80911"
                           yFract="0.18290016"
                           z3="14.7918"
                           zFract="0.8783952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38389"
                           xFract="0.68369977"
                           y3="0.18804"
                           yFract="0.04250716"
                           z3="8.33417"
                           zFract="0.49491576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96925"
                           xFract="0.49981437"
                           y3="1.01132"
                           yFract="0.22860916"
                           z3="10.41951"
                           zFract="0.61875144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6760"
                           xFract="0.32951834"
                           y3="1.74458"
                           yFract="0.39436218"
                           z3="4.31908"
                           zFract="0.25648394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.24136"
                           xFract="0.98973009"
                           y3="3.14254"
                           yFract="0.71037138"
                           z3="6.30885"
                           zFract="0.3746443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69535"
                           xFract="0.77668546"
                           y3="3.93537"
                           yFract="0.88959014"
                           z3="0.07017"
                           zFract="0.00416697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.53134"
                           xFract="0.46843322"
                           y3="3.2242"
                           yFract="0.72883002"
                           z3="2.09941"
                           zFract="0.12467121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75805"
                           xFract="0.32171559"
                           y3="1.53343"
                           yFract="0.34663178"
                           z3="12.59236"
                           zFract="0.74778381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00805"
                           xFract="0.9291708"
                           y3="3.01084"
                           yFract="0.68060057"
                           z3="14.73154"
                           zFract="0.87481672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.14542"
                           xFract="0.70056219"
                           y3="2.48232"
                           yFract="0.56112852"
                           z3="8.38709"
                           zFract="0.49805836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70888"
                           xFract="0.48310587"
                           y3="3.04651"
                           yFract="0.68866326"
                           z3="10.44235"
                           zFract="0.62010777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.932">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95166"
                           xFract="0.82503206"
                           y3="3.91918"
                           yFract="0.88593045"
                           z3="4.23316"
                           zFract="0.25138167"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.88181"
                           xFract="0.48561727"
                           y3="1.03716"
                           yFract="0.23445027"
                           z3="6.30683"
                           zFract="0.37452434"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59809"
                           xFract="0.30712877"
                           y3="1.68143"
                           yFract="0.38008712"
                           z3="0.04917"
                           zFract="0.00291991"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.37778"
                           xFract="0.96792674"
                           y3="0.9813"
                           yFract="0.22182368"
                           z3="2.17784"
                           zFract="0.1293287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88825"
                           xFract="0.809958"
                           y3="3.89564"
                           yFract="0.88060922"
                           z3="12.67324"
                           zFract="0.75258678"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78227"
                           xFract="0.43041943"
                           y3="0.7212"
                           yFract="0.16302754"
                           z3="14.71088"
                           zFract="0.87358985"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73871"
                           xFract="0.17074708"
                           y3="0.23122"
                           yFract="0.05226741"
                           z3="8.36939"
                           zFract="0.49700726"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.53275"
                           xFract="0.97001943"
                           y3="0.7314"
                           yFract="0.16533385"
                           z3="10.5003"
                           zFract="0.62354907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21419"
                           xFract="0.81663443"
                           y3="1.65812"
                           yFract="0.37481847"
                           z3="4.16869"
                           zFract="0.24755319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.71177"
                           xFract="0.49416827"
                           y3="3.13938"
                           yFract="0.70965651"
                           z3="6.33022"
                           zFract="0.37591333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69711"
                           xFract="0.29582318"
                           y3="3.82475"
                           yFract="0.86458398"
                           z3="0.07776"
                           zFract="0.00461769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0857"
                           xFract="0.96246274"
                           y3="3.1709"
                           yFract="0.71678212"
                           z3="2.20763"
                           zFract="0.13109774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.32388"
                           xFract="0.83424807"
                           y3="1.62397"
                           yFract="0.36709889"
                           z3="12.46231"
                           zFract="0.74006093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53909"
                           xFract="0.44349574"
                           y3="2.99014"
                           yFract="0.67592079"
                           z3="14.81082"
                           zFract="0.87952468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.47543"
                           xFract="0.18649854"
                           y3="2.47353"
                           yFract="0.55914096"
                           z3="8.44053"
                           zFract="0.50123183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23984"
                           xFract="0.9942847"
                           y3="3.18547"
                           yFract="0.7200757"
                           z3="10.49776"
                           zFract="0.62339823"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.63368"
                           xFract="0.30760873"
                           y3="3.81916"
                           yFract="0.86332037"
                           z3="4.27523"
                           zFract="0.25387995"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.58448"
                           xFract="0.00674344"
                           y3="1.07201"
                           yFract="0.24232756"
                           z3="6.38873"
                           zFract="0.37938789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97132"
                           xFract="0.77124895"
                           y3="1.67723"
                           yFract="0.37913823"
                           z3="16.79262"
                           zFract="0.99721175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75983"
                           xFract="0.44970183"
                           y3="0.93067"
                           yFract="0.21037819"
                           z3="2.1676"
                           zFract="0.1287206"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.52832"
                           xFract="0.33257242"
                           y3="3.85754"
                           yFract="0.87199619"
                           z3="12.51488"
                           zFract="0.74318274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40048"
                           xFract="0.9533157"
                           y3="0.81271"
                           yFract="0.18371394"
                           z3="14.7815"
                           zFract="0.87778354"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38211"
                           xFract="0.68517214"
                           y3="0.20415"
                           yFract="0.04614882"
                           z3="8.34461"
                           zFract="0.49553573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97362"
                           xFract="0.5005817"
                           y3="1.01054"
                           yFract="0.22843284"
                           z3="10.39554"
                           zFract="0.61732801"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65362"
                           xFract="0.32522755"
                           y3="1.74538"
                           yFract="0.39454302"
                           z3="4.32973"
                           zFract="0.25711638"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.25651"
                           xFract="0.99281348"
                           y3="3.14358"
                           yFract="0.71060648"
                           z3="6.30549"
                           zFract="0.37444477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69698"
                           xFract="0.77582005"
                           y3="3.92489"
                           yFract="0.88722114"
                           z3="0.04983"
                           zFract="0.0029591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.5282"
                           xFract="0.46710533"
                           y3="3.21789"
                           yFract="0.72740364"
                           z3="2.09501"
                           zFract="0.12440992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75132"
                           xFract="0.32146053"
                           y3="1.54283"
                           yFract="0.34875664"
                           z3="12.5845"
                           zFract="0.74731705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00228"
                           xFract="0.92733257"
                           y3="3.00457"
                           yFract="0.67918323"
                           z3="14.72733"
                           zFract="0.87456672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13908"
                           xFract="0.70210259"
                           y3="2.50693"
                           yFract="0.5666916"
                           z3="8.39088"
                           zFract="0.49828342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72771"
                           xFract="0.48672543"
                           y3="3.04592"
                           yFract="0.68852989"
                           z3="10.43357"
                           zFract="0.61958638"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
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                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s7s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.933">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94937"
                           xFract="0.82421529"
                           y3="3.91592"
                           yFract="0.88519352"
                           z3="4.23989"
                           zFract="0.25178133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.90175"
                           xFract="0.48938406"
                           y3="1.03595"
                           yFract="0.23417675"
                           z3="6.3037"
                           zFract="0.37433847"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60277"
                           xFract="0.30704242"
                           y3="1.67256"
                           yFract="0.37808206"
                           z3="0.0493"
                           zFract="0.00292763"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.36388"
                           xFract="0.9647682"
                           y3="0.97743"
                           yFract="0.22094886"
                           z3="2.18769"
                           zFract="0.12991363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89645"
                           xFract="0.81096989"
                           y3="3.89039"
                           yFract="0.87942246"
                           z3="12.67912"
                           zFract="0.75293596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78804"
                           xFract="0.4324125"
                           y3="0.72884"
                           yFract="0.16475456"
                           z3="14.70785"
                           zFract="0.87340992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73378"
                           xFract="0.16985316"
                           y3="0.23185"
                           yFract="0.05240982"
                           z3="8.3738"
                           zFract="0.49726914"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.53731"
                           xFract="0.97186831"
                           y3="0.73986"
                           yFract="0.16724624"
                           z3="10.50919"
                           zFract="0.62407699"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22112"
                           xFract="0.81708575"
                           y3="1.65011"
                           yFract="0.37300781"
                           z3="4.16484"
                           zFract="0.24732456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.72225"
                           xFract="0.49603339"
                           y3="3.13773"
                           yFract="0.70928353"
                           z3="6.3441"
                           zFract="0.37673758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.69938"
                           xFract="0.29541836"
                           y3="3.8251"
                           yFract="0.86466309"
                           z3="0.07204"
                           zFract="0.00427802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07691"
                           xFract="0.95970326"
                           y3="3.16171"
                           yFract="0.71470472"
                           z3="2.20848"
                           zFract="0.13114822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.31219"
                           xFract="0.83240942"
                           y3="1.62795"
                           yFract="0.36799857"
                           z3="12.47043"
                           zFract="0.74054313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54471"
                           xFract="0.44484459"
                           y3="2.99234"
                           yFract="0.6764181"
                           z3="14.81187"
                           zFract="0.87958703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.46593"
                           xFract="0.18978581"
                           y3="2.48616"
                           yFract="0.56199597"
                           z3="8.43048"
                           zFract="0.50063502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23363"
                           xFract="0.9938613"
                           y3="3.19248"
                           yFract="0.72166031"
                           z3="10.50243"
                           zFract="0.62367556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62995"
                           xFract="0.30744604"
                           y3="3.81126"
                           yFract="0.86153458"
                           z3="4.29123"
                           zFract="0.2548301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.58143"
                           xFract="0.00748858"
                           y3="1.07332"
                           yFract="0.24262369"
                           z3="6.38648"
                           zFract="0.37925427"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96097"
                           xFract="0.76889388"
                           y3="1.67432"
                           yFract="0.37848042"
                           z3="16.79797"
                           zFract="0.99752946"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75826"
                           xFract="0.44777031"
                           y3="0.9163"
                           yFract="0.20712986"
                           z3="2.17209"
                           zFract="0.12898724"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.53527"
                           xFract="0.33029296"
                           y3="3.84941"
                           yFract="0.8701584"
                           z3="12.50975"
                           zFract="0.7428781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3927"
                           xFract="0.95224022"
                           y3="0.81667"
                           yFract="0.18460909"
                           z3="14.77112"
                           zFract="0.87716714"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37941"
                           xFract="0.68647911"
                           y3="0.22039"
                           yFract="0.04981987"
                           z3="8.35527"
                           zFract="0.49616876"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9784"
                           xFract="0.50131288"
                           y3="1.00873"
                           yFract="0.22802369"
                           z3="10.37213"
                           zFract="0.61593783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63159"
                           xFract="0.32093858"
                           y3="1.74559"
                           yFract="0.39459048"
                           z3="4.33915"
                           zFract="0.25767578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.27137"
                           xFract="0.99591129"
                           y3="3.14525"
                           yFract="0.71098398"
                           z3="6.30211"
                           zFract="0.37424405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69994"
                           xFract="0.77524327"
                           y3="3.91466"
                           yFract="0.88490865"
                           z3="0.02967"
                           zFract="0.00176192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.52536"
                           xFract="0.46579548"
                           y3="3.21122"
                           yFract="0.72589589"
                           z3="2.0915"
                           zFract="0.12420149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74448"
                           xFract="0.32125401"
                           y3="1.55285"
                           yFract="0.35102166"
                           z3="12.5768"
                           zFract="0.7468598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99725"
                           xFract="0.9256313"
                           y3="2.99823"
                           yFract="0.67775008"
                           z3="14.72298"
                           zFract="0.8743084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1322"
                           xFract="0.70341069"
                           y3="2.53042"
                           yFract="0.57200151"
                           z3="8.39451"
                           zFract="0.49849898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74569"
                           xFract="0.49023285"
                           y3="3.04581"
                           yFract="0.68850503"
                           z3="10.42564"
                           zFract="0.61911546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s1s2s9s10;s3s11s12;s1s3s11s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.934">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94693"
                           xFract="0.82337708"
                           y3="3.91273"
                           yFract="0.88447242"
                           z3="4.24688"
                           zFract="0.25219642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.92232"
                           xFract="0.4931668"
                           y3="1.03379"
                           yFract="0.23368849"
                           z3="6.30084"
                           zFract="0.37416863"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60619"
                           xFract="0.30664724"
                           y3="1.66314"
                           yFract="0.37595267"
                           z3="0.0495"
                           zFract="0.0029395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.35038"
                           xFract="0.96168684"
                           y3="0.97355"
                           yFract="0.22007178"
                           z3="2.19649"
                           zFract="0.13043621"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90509"
                           xFract="0.81198089"
                           y3="3.88437"
                           yFract="0.87806164"
                           z3="12.68468"
                           zFract="0.75326613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79403"
                           xFract="0.43445203"
                           y3="0.73651"
                           yFract="0.16648836"
                           z3="14.70488"
                           zFract="0.87323355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72965"
                           xFract="0.16916333"
                           y3="0.2329"
                           yFract="0.05264717"
                           z3="8.37812"
                           zFract="0.49752568"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54154"
                           xFract="0.97382326"
                           y3="0.74983"
                           yFract="0.16949995"
                           z3="10.51774"
                           zFract="0.62458472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22727"
                           xFract="0.81739003"
                           y3="1.64215"
                           yFract="0.37120846"
                           z3="4.16197"
                           zFract="0.24715413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.73256"
                           xFract="0.49802121"
                           y3="3.13746"
                           yFract="0.7092225"
                           z3="6.35781"
                           zFract="0.37755174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70293"
                           xFract="0.29476634"
                           y3="3.82548"
                           yFract="0.86474899"
                           z3="0.06596"
                           zFract="0.00391696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06817"
                           xFract="0.9569581"
                           y3="3.15256"
                           yFract="0.71263636"
                           z3="2.20844"
                           zFract="0.13114584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.30025"
                           xFract="0.83056816"
                           y3="1.63234"
                           yFract="0.36899093"
                           z3="12.47918"
                           zFract="0.74106274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54981"
                           xFract="0.44610295"
                           y3="2.99464"
                           yFract="0.67693802"
                           z3="14.81214"
                           zFract="0.87960307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.45692"
                           xFract="0.19292291"
                           y3="2.49831"
                           yFract="0.56474248"
                           z3="8.42066"
                           zFract="0.50005187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2286"
                           xFract="0.99356832"
                           y3="3.1986"
                           yFract="0.72304373"
                           z3="10.50714"
                           zFract="0.62395525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6262"
                           xFract="0.30741724"
                           y3="3.80451"
                           yFract="0.86000874"
                           z3="4.30653"
                           zFract="0.25573867"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57884"
                           xFract="0.0080137"
                           y3="1.07348"
                           yFract="0.24265986"
                           z3="6.38365"
                           zFract="0.37908622"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95198"
                           xFract="0.76681861"
                           y3="1.67153"
                           yFract="0.37784974"
                           z3="16.80377"
                           zFract="0.99787388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75698"
                           xFract="0.44595773"
                           y3="0.90248"
                           yFract="0.20400585"
                           z3="2.17654"
                           zFract="0.1292515"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54241"
                           xFract="0.32795483"
                           y3="3.84109"
                           yFract="0.86827766"
                           z3="12.50506"
                           zFract="0.74259959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3847"
                           xFract="0.95115785"
                           y3="0.82095"
                           yFract="0.18557658"
                           z3="14.76075"
                           zFract="0.87655133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37583"
                           xFract="0.68762397"
                           y3="0.23672"
                           yFract="0.05351126"
                           z3="8.36602"
                           zFract="0.49680714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98361"
                           xFract="0.50201183"
                           y3="1.00589"
                           yFract="0.22738171"
                           z3="10.34957"
                           zFract="0.61459813"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61026"
                           xFract="0.31671658"
                           y3="1.74518"
                           yFract="0.3944978"
                           z3="4.34725"
                           zFract="0.25815678"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.28576"
                           xFract="0.99898491"
                           y3="3.14752"
                           yFract="0.71149712"
                           z3="6.29883"
                           zFract="0.37404927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70417"
                           xFract="0.77495919"
                           y3="3.90482"
                           yFract="0.88268432"
                           z3="0.00995"
                           zFract="0.00059087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.52282"
                           xFract="0.46450367"
                           y3="3.20419"
                           yFract="0.72430676"
                           z3="2.08885"
                           zFract="0.12404412"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73761"
                           xFract="0.32109474"
                           y3="1.56334"
                           yFract="0.35339292"
                           z3="12.56931"
                           zFract="0.74641501"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9931"
                           xFract="0.92410794"
                           y3="2.99194"
                           yFract="0.67632822"
                           z3="14.71856"
                           zFract="0.87404592"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12496"
                           xFract="0.70449798"
                           y3="2.55258"
                           yFract="0.57701077"
                           z3="8.39784"
                           zFract="0.49869673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76257"
                           xFract="0.4935837"
                           y3="3.04622"
                           yFract="0.68859772"
                           z3="10.41866"
                           zFract="0.61870096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a26" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5s14;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s1s2s9s10;s3s11;s1s3s11s12s17s20s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s2s10s15s16s23s24s26;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.935">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9444"
                           xFract="0.82252463"
                           y3="3.90957"
                           yFract="0.88375811"
                           z3="4.25406"
                           zFract="0.2526228"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.9433"
                           xFract="0.49693374"
                           y3="1.03078"
                           yFract="0.23300808"
                           z3="6.29828"
                           zFract="0.37401661"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60823"
                           xFract="0.30592991"
                           y3="1.65326"
                           yFract="0.37371929"
                           z3="0.04977"
                           zFract="0.00295554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.33746"
                           xFract="0.95870998"
                           y3="0.96959"
                           yFract="0.21917662"
                           z3="2.20408"
                           zFract="0.13088693"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91398"
                           xFract="0.81297301"
                           y3="3.87775"
                           yFract="0.87656519"
                           z3="12.6898"
                           zFract="0.75357018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80011"
                           xFract="0.43649788"
                           y3="0.74408"
                           yFract="0.16819956"
                           z3="14.70193"
                           zFract="0.87305837"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72635"
                           xFract="0.16869249"
                           y3="0.23445"
                           yFract="0.05299755"
                           z3="8.38224"
                           zFract="0.49777034"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54541"
                           xFract="0.97586935"
                           y3="0.76123"
                           yFract="0.17207692"
                           z3="10.52593"
                           zFract="0.62507108"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23245"
                           xFract="0.81752249"
                           y3="1.63435"
                           yFract="0.36944527"
                           z3="4.16016"
                           zFract="0.24704665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.74275"
                           xFract="0.50013473"
                           y3="3.13851"
                           yFract="0.70945985"
                           z3="6.3712"
                           zFract="0.37834689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70768"
                           xFract="0.29387489"
                           y3="3.82582"
                           yFract="0.86482585"
                           z3="0.05957"
                           zFract="0.0035375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05954"
                           xFract="0.95425255"
                           y3="3.14357"
                           yFract="0.71060417"
                           z3="2.20753"
                           zFract="0.1310918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28813"
                           xFract="0.82871993"
                           y3="1.63698"
                           yFract="0.37003979"
                           z3="12.48844"
                           zFract="0.74161263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55428"
                           xFract="0.44724363"
                           y3="2.99699"
                           yFract="0.67746924"
                           z3="14.81164"
                           zFract="0.87957338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.44855"
                           xFract="0.19587142"
                           y3="2.5099"
                           yFract="0.5673624"
                           z3="8.41123"
                           zFract="0.49949188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22484"
                           xFract="0.99341772"
                           y3="3.20378"
                           yFract="0.72421467"
                           z3="10.51183"
                           zFract="0.62423377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62247"
                           xFract="0.30752354"
                           y3="3.79899"
                           yFract="0.85876095"
                           z3="4.32095"
                           zFract="0.25659499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57666"
                           xFract="0.00832631"
                           y3="1.07247"
                           yFract="0.24243155"
                           z3="6.38039"
                           zFract="0.37889263"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94449"
                           xFract="0.7650483"
                           y3="1.66884"
                           yFract="0.37724167"
                           z3="16.80998"
                           zFract="0.99824266"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75589"
                           xFract="0.44425128"
                           y3="0.88927"
                           yFract="0.20101973"
                           z3="2.18099"
                           zFract="0.12951576"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.54963"
                           xFract="0.32559878"
                           y3="3.83275"
                           yFract="0.86639241"
                           z3="12.50085"
                           zFract="0.74234959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37661"
                           xFract="0.9500929"
                           y3="0.82554"
                           yFract="0.18661415"
                           z3="14.75048"
                           zFract="0.87594146"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37146"
                           xFract="0.68862435"
                           y3="0.25314"
                           yFract="0.057223"
                           z3="8.3767"
                           zFract="0.49744136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98922"
                           xFract="0.50268057"
                           y3="1.00209"
                           yFract="0.22652272"
                           z3="10.32813"
                           zFract="0.61332494"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58998"
                           xFract="0.3126244"
                           y3="1.7441"
                           yFract="0.39425366"
                           z3="4.35401"
                           zFract="0.25855822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.80865"
                           xFract="0.00200091"
                           y3="3.15037"
                           yFract="0.71214024"
                           z3="6.29577"
                           zFract="0.37386756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70954"
                           xFract="0.77495366"
                           y3="3.89547"
                           yFract="0.88057075"
                           z3="16.83045"
                           zFract="0.99945825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.52057"
                           xFract="0.4632302"
                           y3="3.19682"
                           yFract="0.72264077"
                           z3="2.08703"
                           zFract="0.12393604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73079"
                           xFract="0.32098256"
                           y3="1.57416"
                           yFract="0.35583878"
                           z3="12.5621"
                           zFract="0.74598685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9899"
                           xFract="0.92278526"
                           y3="2.98578"
                           yFract="0.67493575"
                           z3="14.71415"
                           zFract="0.87378404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11752"
                           xFract="0.70537207"
                           y3="2.5732"
                           yFract="0.58167192"
                           z3="8.40076"
                           zFract="0.49887013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77813"
                           xFract="0.49673831"
                           y3="3.04718"
                           yFract="0.68881473"
                           z3="10.41273"
                           zFract="0.61834882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s10s15s17s18;s14s19;s1s3s11s12s17s20;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.936">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94181"
                           xFract="0.82165253"
                           y3="3.90634"
                           yFract="0.88302796"
                           z3="4.26138"
                           zFract="0.25305749"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.96443"
                           xFract="0.50064641"
                           y3="1.02703"
                           yFract="0.2321604"
                           z3="6.29605"
                           zFract="0.37388419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60878"
                           xFract="0.30487907"
                           y3="1.64301"
                           yFract="0.37140228"
                           z3="0.05009"
                           zFract="0.00297454"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.32529"
                           xFract="0.95586525"
                           y3="0.9655"
                           yFract="0.21825208"
                           z3="2.21031"
                           zFract="0.13125689"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92297"
                           xFract="0.81393611"
                           y3="3.8707"
                           yFract="0.87497154"
                           z3="12.6944"
                           zFract="0.75384335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80616"
                           xFract="0.43851752"
                           y3="0.75147"
                           yFract="0.16987007"
                           z3="14.69897"
                           zFract="0.87288259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72387"
                           xFract="0.16844548"
                           y3="0.23656"
                           yFract="0.05347451"
                           z3="8.38605"
                           zFract="0.4979966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.54887"
                           xFract="0.9779889"
                           y3="0.77399"
                           yFract="0.17496132"
                           z3="10.53374"
                           zFract="0.62553487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23646"
                           xFract="0.8174553"
                           y3="1.62681"
                           yFract="0.36774086"
                           z3="4.15946"
                           zFract="0.24700508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75281"
                           xFract="0.50236295"
                           y3="3.1408"
                           yFract="0.70997751"
                           z3="6.38412"
                           zFract="0.37911413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71349"
                           xFract="0.29276349"
                           y3="3.82605"
                           yFract="0.86487784"
                           z3="0.05294"
                           zFract="0.00314379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05106"
                           xFract="0.95160124"
                           y3="3.1348"
                           yFract="0.70862172"
                           z3="2.2058"
                           zFract="0.13098907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2759"
                           xFract="0.82686034"
                           y3="1.64171"
                           yFract="0.37110901"
                           z3="12.49807"
                           zFract="0.7421845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55802"
                           xFract="0.44824366"
                           y3="2.99936"
                           yFract="0.67800497"
                           z3="14.81036"
                           zFract="0.87949736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.44094"
                           xFract="0.1986022"
                           y3="2.52088"
                           yFract="0.56984443"
                           z3="8.40232"
                           zFract="0.49896277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22243"
                           xFract="0.99342176"
                           y3="3.20799"
                           yFract="0.72516634"
                           z3="10.51646"
                           zFract="0.62450871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61881"
                           xFract="0.30776646"
                           y3="3.7948"
                           yFract="0.8578138"
                           z3="4.33431"
                           zFract="0.25738836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57481"
                           xFract="0.00843982"
                           y3="1.07027"
                           yFract="0.24193424"
                           z3="6.37683"
                           zFract="0.37868122"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93862"
                           xFract="0.76360529"
                           y3="1.66624"
                           yFract="0.37665394"
                           z3="16.81654"
                           zFract="0.99863222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75491"
                           xFract="0.44264097"
                           y3="0.87672"
                           yFract="0.1981828"
                           z3="2.18542"
                           zFract="0.12977883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.55679"
                           xFract="0.3232669"
                           y3="3.82452"
                           yFract="0.86453202"
                           z3="12.49713"
                           zFract="0.74212868"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36854"
                           xFract="0.94906464"
                           y3="0.83042"
                           yFract="0.18771727"
                           z3="14.74039"
                           zFract="0.87534227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36639"
                           xFract="0.68949334"
                           y3="0.26961"
                           yFract="0.06094604"
                           z3="8.38718"
                           zFract="0.4980637"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99519"
                           xFract="0.5033192"
                           y3="0.9974"
                           yFract="0.22546255"
                           z3="10.30806"
                           zFract="0.6121331"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57103"
                           xFract="0.30871461"
                           y3="1.74233"
                           yFract="0.39385355"
                           z3="4.35942"
                           zFract="0.25887949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.79563"
                           xFract="0.00492953"
                           y3="3.15373"
                           yFract="0.71289977"
                           z3="6.29304"
                           zFract="0.37370544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71594"
                           xFract="0.77521532"
                           y3="3.8867"
                           yFract="0.8785883"
                           z3="16.81222"
                           zFract="0.99837568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51859"
                           xFract="0.46197456"
                           y3="3.18914"
                           yFract="0.7209047"
                           z3="2.08596"
                           zFract="0.1238725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72407"
                           xFract="0.32091029"
                           y3="1.58516"
                           yFract="0.35832533"
                           z3="12.5552"
                           zFract="0.7455771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98774"
                           xFract="0.92169556"
                           y3="2.97988"
                           yFract="0.67360206"
                           z3="14.70984"
                           zFract="0.87352809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11002"
                           xFract="0.70604566"
                           y3="2.59215"
                           yFract="0.58595556"
                           z3="8.40317"
                           zFract="0.49901325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79223"
                           xFract="0.49967152"
                           y3="3.04871"
                           yFract="0.68916059"
                           z3="10.40791"
                           zFract="0.61806259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s9s10s17s18s20;s10s15s17s18;s14s19;s3s11s12s17s20;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.937">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93923"
                           xFract="0.82076995"
                           y3="3.9030"
                           yFract="0.88227296"
                           z3="4.26876"
                           zFract="0.25349574"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.9855"
                           xFract="0.50427951"
                           y3="1.02268"
                           yFract="0.23117709"
                           z3="6.29419"
                           zFract="0.37377373"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60782"
                           xFract="0.30350211"
                           y3="1.63249"
                           yFract="0.36902424"
                           z3="0.05046"
                           zFract="0.00299651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.31397"
                           xFract="0.95316657"
                           y3="0.96123"
                           yFract="0.21728684"
                           z3="2.21508"
                           zFract="0.13154015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93191"
                           xFract="0.81485664"
                           y3="3.86336"
                           yFract="0.87331234"
                           z3="12.69841"
                           zFract="0.75408148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81205"
                           xFract="0.44047305"
                           y3="0.75857"
                           yFract="0.17147503"
                           z3="14.69598"
                           zFract="0.87270503"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72219"
                           xFract="0.16842515"
                           y3="0.23929"
                           yFract="0.05409163"
                           z3="8.38944"
                           zFract="0.49819791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55194"
                           xFract="0.98017225"
                           y3="0.78799"
                           yFract="0.17812602"
                           z3="10.54116"
                           zFract="0.6259755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23917"
                           xFract="0.8171743"
                           y3="1.61963"
                           yFract="0.36611782"
                           z3="4.1599"
                           zFract="0.24703121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76279"
                           xFract="0.50470549"
                           y3="3.14424"
                           yFract="0.71075512"
                           z3="6.39643"
                           zFract="0.37984514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72024"
                           xFract="0.2914466"
                           y3="3.82609"
                           yFract="0.86488688"
                           z3="0.04614"
                           zFract="0.00273997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04276"
                           xFract="0.94901568"
                           y3="3.1263"
                           yFract="0.70670029"
                           z3="2.20332"
                           zFract="0.1308418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26362"
                           xFract="0.82498417"
                           y3="1.64638"
                           yFract="0.37216466"
                           z3="12.50795"
                           zFract="0.74277121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56097"
                           xFract="0.44908677"
                           y3="3.00171"
                           yFract="0.67853619"
                           z3="14.8083"
                           zFract="0.87937503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.43419"
                           xFract="0.20108891"
                           y3="2.53119"
                           yFract="0.572175"
                           z3="8.39405"
                           zFract="0.49847167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22139"
                           xFract="0.99358436"
                           y3="3.21123"
                           yFract="0.72589874"
                           z3="10.52096"
                           zFract="0.62477594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61525"
                           xFract="0.30814466"
                           y3="3.79198"
                           yFract="0.85717634"
                           z3="4.34645"
                           zFract="0.25810928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57321"
                           xFract="0.00837554"
                           y3="1.06693"
                           yFract="0.24117923"
                           z3="6.37311"
                           zFract="0.37846031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93443"
                           xFract="0.76249682"
                           y3="1.66369"
                           yFract="0.37607751"
                           z3="16.8234"
                           zFract="0.99903959"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75396"
                           xFract="0.44111451"
                           y3="0.86486"
                           yFract="0.19550185"
                           z3="2.18986"
                           zFract="0.13004249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.56379"
                           xFract="0.32099574"
                           y3="3.81655"
                           yFract="0.8627304"
                           z3="12.49393"
                           zFract="0.74193865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36062"
                           xFract="0.94809174"
                           y3="0.83553"
                           yFract="0.18887239"
                           z3="14.73056"
                           zFract="0.87475853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36075"
                           xFract="0.69025414"
                           y3="0.28611"
                           yFract="0.06467586"
                           z3="8.39732"
                           zFract="0.49866585"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00148"
                           xFract="0.50393005"
                           y3="0.99191"
                           yFract="0.22422154"
                           z3="10.28959"
                           zFract="0.61103628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55367"
                           xFract="0.30503696"
                           y3="1.73986"
                           yFract="0.3932952"
                           z3="4.36351"
                           zFract="0.25912237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.78346"
                           xFract="0.00774601"
                           y3="3.15757"
                           yFract="0.7137678"
                           z3="6.29076"
                           zFract="0.37357004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72321"
                           xFract="0.77571738"
                           y3="3.87855"
                           yFract="0.87674599"
                           z3="16.79495"
                           zFract="0.99735012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51686"
                           xFract="0.46073507"
                           y3="3.18117"
                           yFract="0.71910309"
                           z3="2.08559"
                           zFract="0.12385053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71749"
                           xFract="0.32087222"
                           y3="1.59622"
                           yFract="0.36082544"
                           z3="12.54866"
                           zFract="0.74518873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98667"
                           xFract="0.92085767"
                           y3="2.97432"
                           yFract="0.67234522"
                           z3="14.70569"
                           zFract="0.87328165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10261"
                           xFract="0.70653795"
                           y3="2.60934"
                           yFract="0.58984136"
                           z3="8.40501"
                           zFract="0.49912252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80474"
                           xFract="0.50236128"
                           y3="3.05084"
                           yFract="0.68964207"
                           z3="10.40425"
                           zFract="0.61784524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s10s17s18s20;s10s15s17s18;s14s19;s3s11s12s17s20;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.938">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9367"
                           xFract="0.81987569"
                           y3="3.89947"
                           yFract="0.881475"
                           z3="4.27613"
                           zFract="0.2539334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.00632"
                           xFract="0.50781056"
                           y3="1.01786"
                           yFract="0.23008753"
                           z3="6.29271"
                           zFract="0.37368584"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60534"
                           xFract="0.30180612"
                           y3="1.62178"
                           yFract="0.36660324"
                           z3="0.05088"
                           zFract="0.00302145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.3036"
                           xFract="0.95062788"
                           y3="0.95673"
                           yFract="0.21626961"
                           z3="2.21834"
                           zFract="0.13173374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94066"
                           xFract="0.81572642"
                           y3="3.8559"
                           yFract="0.87162601"
                           z3="12.70177"
                           zFract="0.75428101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81768"
                           xFract="0.442337"
                           y3="0.76531"
                           yFract="0.1729986"
                           z3="14.69292"
                           zFract="0.87252332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72124"
                           xFract="0.1686212"
                           y3="0.24267"
                           yFract="0.05485567"
                           z3="8.39233"
                           zFract="0.49836953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55461"
                           xFract="0.98240501"
                           y3="0.80312"
                           yFract="0.18154615"
                           z3="10.54817"
                           zFract="0.62639178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24048"
                           xFract="0.81666896"
                           y3="1.61289"
                           yFract="0.36459424"
                           z3="4.16149"
                           zFract="0.24712563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.77269"
                           xFract="0.50714765"
                           y3="3.1487"
                           yFract="0.71176331"
                           z3="6.40797"
                           zFract="0.38053043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72776"
                           xFract="0.28995184"
                           y3="3.82589"
                           yFract="0.86484167"
                           z3="0.03922"
                           zFract="0.00232904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03466"
                           xFract="0.94650544"
                           y3="3.11812"
                           yFract="0.7048512"
                           z3="2.20014"
                           zFract="0.13065296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25135"
                           xFract="0.82308736"
                           y3="1.65085"
                           yFract="0.3731751"
                           z3="12.51796"
                           zFract="0.74336565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56308"
                           xFract="0.44975866"
                           y3="3.0040"
                           yFract="0.67905385"
                           z3="14.80548"
                           zFract="0.87920757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42839"
                           xFract="0.20331164"
                           y3="2.54081"
                           yFract="0.5743496"
                           z3="8.3865"
                           zFract="0.49802332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22172"
                           xFract="0.99390892"
                           y3="3.21353"
                           yFract="0.72641866"
                           z3="10.52527"
                           zFract="0.62503189"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61182"
                           xFract="0.3086545"
                           y3="3.79055"
                           yFract="0.85685309"
                           z3="4.35724"
                           zFract="0.25875003"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57177"
                           xFract="0.00815448"
                           y3="1.06248"
                           yFract="0.24017331"
                           z3="6.36935"
                           zFract="0.37823703"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93195"
                           xFract="0.7617265"
                           y3="1.66117"
                           yFract="0.37550786"
                           z3="16.83052"
                           zFract="0.9994624"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75296"
                           xFract="0.43965739"
                           y3="0.8537"
                           yFract="0.19297914"
                           z3="2.19429"
                           zFract="0.13030556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57055"
                           xFract="0.31881338"
                           y3="3.80895"
                           yFract="0.86101242"
                           z3="12.49127"
                           zFract="0.74178069"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35295"
                           xFract="0.94719152"
                           y3="0.84085"
                           yFract="0.19007497"
                           z3="14.72103"
                           zFract="0.8741926"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.35468"
                           xFract="0.69092964"
                           y3="0.3026"
                           yFract="0.06840342"
                           z3="8.40699"
                           zFract="0.4992401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00802"
                           xFract="0.50451525"
                           y3="0.98576"
                           yFract="0.22283133"
                           z3="10.27291"
                           zFract="0.61004576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53809"
                           xFract="0.30162978"
                           y3="1.7367"
                           yFract="0.39258088"
                           z3="4.36631"
                           zFract="0.25928864"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.77221"
                           xFract="0.01042646"
                           y3="3.1618"
                           yFract="0.714724"
                           z3="6.28902"
                           zFract="0.37346672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7312"
                           xFract="0.77643498"
                           y3="3.87106"
                           yFract="0.87505288"
                           z3="16.77878"
                           zFract="0.99638988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51534"
                           xFract="0.45950505"
                           y3="3.17292"
                           yFract="0.71723818"
                           z3="2.08584"
                           zFract="0.12386537"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71109"
                           xFract="0.32086373"
                           y3="1.60723"
                           yFract="0.36331424"
                           z3="12.54252"
                           zFract="0.74482412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98672"
                           xFract="0.92028651"
                           y3="2.96918"
                           yFract="0.67118333"
                           z3="14.70178"
                           zFract="0.87304946"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.09543"
                           xFract="0.70686955"
                           y3="2.62471"
                           yFract="0.59331574"
                           z3="8.40624"
                           zFract="0.49919556"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8156"
                           xFract="0.50479245"
                           y3="3.05354"
                           yFract="0.69025241"
                           z3="10.40178"
                           zFract="0.61769856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s10s17s18s20;s10s15s17s18;s14s19;s3s11s12s17s20;s5s6s13s14s21s24;s5s6s13s14s19s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.939">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93425"
                           xFract="0.81896996"
                           y3="3.8957"
                           yFract="0.88062279"
                           z3="4.28344"
                           zFract="0.2543675"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.02672"
                           xFract="0.51121982"
                           y3="1.01269"
                           yFract="0.22891886"
                           z3="6.29161"
                           zFract="0.37362052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60134"
                           xFract="0.29980239"
                           y3="1.61098"
                           yFract="0.36416191"
                           z3="0.05131"
                           zFract="0.00304699"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.29423"
                           xFract="0.94825443"
                           y3="0.95196"
                           yFract="0.21519135"
                           z3="2.22005"
                           zFract="0.13183529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94911"
                           xFract="0.81654085"
                           y3="3.84847"
                           yFract="0.86994646"
                           z3="12.70443"
                           zFract="0.75443897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82296"
                           xFract="0.44408608"
                           y3="0.77164"
                           yFract="0.1744295"
                           z3="14.68979"
                           zFract="0.87233744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72097"
                           xFract="0.1690261"
                           y3="0.24672"
                           yFract="0.05577118"
                           z3="8.39468"
                           zFract="0.49850908"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.5569"
                           xFract="0.98467415"
                           y3="0.81923"
                           yFract="0.18518782"
                           z3="10.55477"
                           zFract="0.62678371"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24031"
                           xFract="0.81593041"
                           y3="1.60665"
                           yFract="0.36318369"
                           z3="4.16418"
                           zFract="0.24728537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78253"
                           xFract="0.50967866"
                           y3="3.15405"
                           yFract="0.71297267"
                           z3="6.41863"
                           zFract="0.38116347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73593"
                           xFract="0.28829706"
                           y3="3.8254"
                           yFract="0.8647309"
                           z3="0.03223"
                           zFract="0.00191394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02678"
                           xFract="0.94407669"
                           y3="3.11028"
                           yFract="0.70307897"
                           z3="2.19635"
                           zFract="0.13042789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23913"
                           xFract="0.82116304"
                           y3="1.65499"
                           yFract="0.37411094"
                           z3="12.5280"
                           zFract="0.74396186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56433"
                           xFract="0.45025315"
                           y3="3.00621"
                           yFract="0.67955342"
                           z3="14.80192"
                           zFract="0.87899616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42359"
                           xFract="0.20525837"
                           y3="2.54972"
                           yFract="0.57636371"
                           z3="8.37977"
                           zFract="0.49762367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22338"
                           xFract="0.99438987"
                           y3="3.21491"
                           yFract="0.72673061"
                           z3="10.52933"
                           zFract="0.62527298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60852"
                           xFract="0.30929488"
                           y3="3.7905"
                           yFract="0.85684179"
                           z3="4.36657"
                           zFract="0.25930408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.57041"
                           xFract="0.00780134"
                           y3="1.0570"
                           yFract="0.23893456"
                           z3="6.36567"
                           zFract="0.37801849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93116"
                           xFract="0.76128364"
                           y3="1.65862"
                           yFract="0.37493143"
                           z3="16.83785"
                           zFract="0.99989769"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75185"
                           xFract="0.43825672"
                           y3="0.84323"
                           yFract="0.19061239"
                           z3="2.19873"
                           zFract="0.13056923"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.57698"
                           xFract="0.31674874"
                           y3="3.80182"
                           yFract="0.85940068"
                           z3="12.48917"
                           zFract="0.74165598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34563"
                           xFract="0.9463779"
                           y3="0.84633"
                           yFract="0.19131372"
                           z3="14.71184"
                           zFract="0.87364686"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.34832"
                           xFract="0.69154384"
                           y3="0.31905"
                           yFract="0.07212194"
                           z3="8.41607"
                           zFract="0.4997793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01474"
                           xFract="0.50507239"
                           y3="0.97905"
                           yFract="0.22131454"
                           z3="10.2582"
                           zFract="0.60917222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.52444"
                           xFract="0.29852584"
                           y3="1.73288"
                           yFract="0.39171736"
                           z3="4.36787"
                           zFract="0.25938128"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.76194"
                           xFract="0.01295462"
                           y3="3.16638"
                           yFract="0.71575931"
                           z3="6.28791"
                           zFract="0.3734008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73979"
                           xFract="0.77734238"
                           y3="3.86421"
                           yFract="0.87350444"
                           z3="16.76377"
                           zFract="0.99549853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.5140"
                           xFract="0.45827975"
                           y3="3.1644"
                           yFract="0.71531223"
                           z3="2.08664"
                           zFract="0.12391288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70488"
                           xFract="0.32087661"
                           y3="1.6181"
                           yFract="0.3657714"
                           z3="12.53681"
                           zFract="0.74448503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98789"
                           xFract="0.91998886"
                           y3="2.96452"
                           yFract="0.67012993"
                           z3="14.69818"
                           zFract="0.87283568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.08859"
                           xFract="0.70706201"
                           y3="2.63826"
                           yFract="0.59637871"
                           z3="8.40687"
                           zFract="0.49923297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8248"
                           xFract="0.50696534"
                           y3="3.05683"
                           yFract="0.69099612"
                           z3="10.4005"
                           zFract="0.61762255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s6;s3s4s9s12;s5;s6s13s19;s2s7s8;s7s8s13s16s23;s1s2s10s17s18s20;s10s15s17s18;s14s19;s3s11s12s17s20;s5s6s13s14s21;s5s6s13s14s19s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.940">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93191"
                           xFract="0.81805412"
                           y3="3.89165"
                           yFract="0.87970729"
                           z3="4.29063"
                           zFract="0.25479447"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.04656"
                           xFract="0.51449233"
                           y3="1.00728"
                           yFract="0.22769594"
                           z3="6.29093"
                           zFract="0.37358014"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59589"
                           xFract="0.29751367"
                           y3="1.60017"
                           yFract="0.36171831"
                           z3="0.05174"
                           zFract="0.00307252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2859"
                           xFract="0.94604954"
                           y3="0.94688"
                           yFract="0.21404302"
                           z3="2.22021"
                           zFract="0.13184479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95718"
                           xFract="0.81729672"
                           y3="3.84118"
                           yFract="0.86829856"
                           z3="12.70636"
                           zFract="0.75455358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82781"
                           xFract="0.44570126"
                           y3="0.77753"
                           yFract="0.17576094"
                           z3="14.68659"
                           zFract="0.87214742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72129"
                           xFract="0.16962335"
                           y3="0.25145"
                           yFract="0.05684039"
                           z3="8.39643"
                           zFract="0.498613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.55883"
                           xFract="0.98697114"
                           y3="0.83621"
                           yFract="0.18902614"
                           z3="10.56096"
                           zFract="0.6271513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23861"
                           xFract="0.81495676"
                           y3="1.60098"
                           yFract="0.36190199"
                           z3="4.16794"
                           zFract="0.24750865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.79231"
                           xFract="0.51228496"
                           y3="3.16017"
                           yFract="0.7143561"
                           z3="6.42829"
                           zFract="0.38173712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74459"
                           xFract="0.28650906"
                           y3="3.82458"
                           yFract="0.86454554"
                           z3="0.02521"
                           zFract="0.00149707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01913"
                           xFract="0.94173366"
                           y3="3.1028"
                           yFract="0.70138811"
                           z3="2.19199"
                           zFract="0.13016898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22701"
                           xFract="0.81920856"
                           y3="1.65869"
                           yFract="0.37494732"
                           z3="12.53797"
                           zFract="0.74455392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56471"
                           xFract="0.45056829"
                           y3="3.00834"
                           yFract="0.6800349"
                           z3="14.79765"
                           zFract="0.8787426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41984"
                           xFract="0.20692042"
                           y3="2.55793"
                           yFract="0.57821958"
                           z3="8.37391"
                           zFract="0.49727568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2263"
                           xFract="0.99502141"
                           y3="3.21544"
                           yFract="0.72685041"
                           z3="10.53309"
                           zFract="0.62549627"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60538"
                           xFract="0.31005764"
                           y3="3.79181"
                           yFract="0.85713791"
                           z3="4.37438"
                           zFract="0.25976787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.56903"
                           xFract="0.00734475"
                           y3="1.05057"
                           yFract="0.23748106"
                           z3="6.36219"
                           zFract="0.37781184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9320"
                           xFract="0.76115308"
                           y3="1.65601"
                           yFract="0.37434144"
                           z3="0.00579"
                           zFract="0.00034383"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75059"
                           xFract="0.43690015"
                           y3="0.83341"
                           yFract="0.18839258"
                           z3="2.20317"
                           zFract="0.13083289"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58302"
                           xFract="0.31482488"
                           y3="3.79526"
                           yFract="0.85791779"
                           z3="12.48765"
                           zFract="0.74156572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33874"
                           xFract="0.94566202"
                           y3="0.85193"
                           yFract="0.1925796"
                           z3="14.70303"
                           zFract="0.87312369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.34185"
                           xFract="0.69212859"
                           y3="0.33543"
                           yFract="0.07582464"
                           z3="8.42444"
                           zFract="0.50027635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02153"
                           xFract="0.5055969"
                           y3="0.97193"
                           yFract="0.21970507"
                           z3="10.24562"
                           zFract="0.60842517"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.51284"
                           xFract="0.29575313"
                           y3="1.72844"
                           yFract="0.3907137"
                           z3="4.36824"
                           zFract="0.25940325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.75267"
                           xFract="0.01531753"
                           y3="3.17123"
                           yFract="0.71685565"
                           z3="6.2875"
                           zFract="0.37337645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.74882"
                           xFract="0.77841051"
                           y3="3.85802"
                           yFract="0.87210519"
                           z3="16.74998"
                           zFract="0.99467962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.5128"
                           xFract="0.45705361"
                           y3="3.15563"
                           yFract="0.71332977"
                           z3="2.08791"
                           zFract="0.1239883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6989"
                           xFract="0.32090627"
                           y3="1.62872"
                           yFract="0.36817205"
                           z3="12.53157"
                           zFract="0.74417386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99019"
                           xFract="0.91997685"
                           y3="2.96043"
                           yFract="0.66920539"
                           z3="14.69494"
                           zFract="0.87264327"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.08218"
                           xFract="0.70713407"
                           y3="2.6500"
                           yFract="0.59903254"
                           z3="8.40689"
                           zFract="0.49923416"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83233"
                           xFract="0.50887686"
                           y3="3.0607"
                           yFract="0.69187093"
                           z3="10.40041"
                           zFract="0.61761721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s3s12;s3s4s9s12s19;s5;s6s13;s2s7s8;s7s8s13s16s23;s1s2s10s17s18s20;s10s15s17s18;s14;s3s11s12s17s20;s5s6s13s14s21;s5s6s13s14s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.941">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9297"
                           xFract="0.81712756"
                           y3="3.88728"
                           yFract="0.87871945"
                           z3="4.29765"
                           zFract="0.25521134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06569"
                           xFract="0.51761115"
                           y3="1.00174"
                           yFract="0.22644362"
                           z3="6.29067"
                           zFract="0.3735647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58906"
                           xFract="0.29496271"
                           y3="1.58943"
                           yFract="0.35929053"
                           z3="0.05215"
                           zFract="0.00309687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.27859"
                           xFract="0.94400817"
                           y3="0.94148"
                           yFract="0.21282235"
                           z3="2.21888"
                           zFract="0.13176581"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96479"
                           xFract="0.81799532"
                           y3="3.83418"
                           yFract="0.86671621"
                           z3="12.70752"
                           zFract="0.75462246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83215"
                           xFract="0.44716121"
                           y3="0.78293"
                           yFract="0.17698161"
                           z3="14.6833"
                           zFract="0.87195204"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72212"
                           xFract="0.17039843"
                           y3="0.25687"
                           yFract="0.05806558"
                           z3="8.39755"
                           zFract="0.49867951"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56043"
                           xFract="0.98928717"
                           y3="0.85393"
                           yFract="0.19303175"
                           z3="10.56671"
                           zFract="0.62749276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23539"
                           xFract="0.81375449"
                           y3="1.59592"
                           yFract="0.36075818"
                           z3="4.17269"
                           zFract="0.24779073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.80204"
                           xFract="0.5149538"
                           y3="3.16693"
                           yFract="0.7158842"
                           z3="6.43685"
                           zFract="0.38224544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75362"
                           xFract="0.28460793"
                           y3="3.8234"
                           yFract="0.8642788"
                           z3="0.01819"
                           zFract="0.00108019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01171"
                           xFract="0.93947748"
                           y3="3.09569"
                           yFract="0.6997809"
                           z3="2.18713"
                           zFract="0.12988037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21499"
                           xFract="0.8172115"
                           y3="1.66184"
                           yFract="0.37565938"
                           z3="12.5478"
                           zFract="0.74513766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56423"
                           xFract="0.4507015"
                           y3="3.01035"
                           yFract="0.68048926"
                           z3="14.79268"
                           zFract="0.87844746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41718"
                           xFract="0.2082911"
                           y3="2.56545"
                           yFract="0.57991947"
                           z3="8.36897"
                           zFract="0.49698232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23041"
                           xFract="0.99579661"
                           y3="3.21518"
                           yFract="0.72679164"
                           z3="10.5365"
                           zFract="0.62569877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60239"
                           xFract="0.3109391"
                           y3="3.79443"
                           yFract="0.85773017"
                           z3="4.38061"
                           zFract="0.26013783"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.56753"
                           xFract="0.00681444"
                           y3="1.04328"
                           yFract="0.23583315"
                           z3="6.35897"
                           zFract="0.37762062"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93441"
                           xFract="0.76131858"
                           y3="1.6533"
                           yFract="0.37372885"
                           z3="0.01345"
                           zFract="0.00079871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74912"
                           xFract="0.43557367"
                           y3="0.82422"
                           yFract="0.18631519"
                           z3="2.20759"
                           zFract="0.13109537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.58862"
                           xFract="0.31305836"
                           y3="3.78933"
                           yFract="0.85657731"
                           z3="12.48672"
                           zFract="0.74151049"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33235"
                           xFract="0.94505194"
                           y3="0.8576"
                           yFract="0.1938613"
                           z3="14.6946"
                           zFract="0.87262308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.33542"
                           xFract="0.69270987"
                           y3="0.35171"
                           yFract="0.07950473"
                           z3="8.43198"
                           zFract="0.5007241"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0283"
                           xFract="0.50608584"
                           y3="0.96453"
                           yFract="0.2180323"
                           z3="10.23533"
                           zFract="0.60781411"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.50333"
                           xFract="0.29332289"
                           y3="1.72341"
                           yFract="0.38957667"
                           z3="4.36748"
                           zFract="0.25935812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.7444"
                           xFract="0.01750841"
                           y3="3.17629"
                           yFract="0.71799947"
                           z3="6.28783"
                           zFract="0.37339605"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75816"
                           xFract="0.7796094"
                           y3="3.85245"
                           yFract="0.8708461"
                           z3="16.73741"
                           zFract="0.99393317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.5117"
                           xFract="0.45581652"
                           y3="3.14659"
                           yFract="0.71128628"
                           z3="2.0896"
                           zFract="0.12408866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69315"
                           xFract="0.32094591"
                           y3="1.63903"
                           yFract="0.37050262"
                           z3="12.52681"
                           zFract="0.74389119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9936"
                           xFract="0.92025108"
                           y3="2.95695"
                           yFract="0.66841874"
                           z3="14.69212"
                           zFract="0.87247581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.07629"
                           xFract="0.70710901"
                           y3="2.65998"
                           yFract="0.60128851"
                           z3="8.40636"
                           zFract="0.49920268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83825"
                           xFract="0.51053649"
                           y3="3.06513"
                           yFract="0.69287233"
                           z3="10.40148"
                           zFract="0.61768075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s3s4s12;s3s4s9s12s19;s5;s6s13;s2s7s8;s7s8s16s23;s1s2s10s17s18s20;s10s15s17s18;s14;s3s11s12s17s20s25;s5s6s13s14s21;s5s6s13s14s22s27;s2s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.942">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92766"
                           xFract="0.81619359"
                           y3="3.88255"
                           yFract="0.87765024"
                           z3="4.30445"
                           zFract="0.25561515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.08403"
                           xFract="0.52057079"
                           y3="0.99616"
                           yFract="0.22518227"
                           z3="6.29085"
                           zFract="0.37357539"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.58094"
                           xFract="0.29217277"
                           y3="1.57881"
                           yFract="0.35688988"
                           z3="0.05252"
                           zFract="0.00311884"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.27229"
                           xFract="0.94212382"
                           y3="0.93572"
                           yFract="0.2115203"
                           z3="2.21611"
                           zFract="0.13160132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97187"
                           xFract="0.8186331"
                           y3="3.82756"
                           yFract="0.86521977"
                           z3="12.7079"
                           zFract="0.75464503"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83592"
                           xFract="0.44845533"
                           y3="0.78785"
                           yFract="0.17809377"
                           z3="14.67994"
                           zFract="0.87175251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72338"
                           xFract="0.17133455"
                           y3="0.26297"
                           yFract="0.05944449"
                           z3="8.39803"
                           zFract="0.49870802"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56175"
                           xFract="0.9916162"
                           y3="0.87225"
                           yFract="0.19717298"
                           z3="10.57203"
                           zFract="0.62780868"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23068"
                           xFract="0.81233399"
                           y3="1.59151"
                           yFract="0.3597613"
                           z3="4.17833"
                           zFract="0.24812565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.81171"
                           xFract="0.51766741"
                           y3="3.17419"
                           yFract="0.71752532"
                           z3="6.44425"
                           zFract="0.38268488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76288"
                           xFract="0.28262109"
                           y3="3.82186"
                           yFract="0.86393068"
                           z3="0.01121"
                           zFract="0.00066569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00454"
                           xFract="0.9373098"
                           y3="3.08893"
                           yFract="0.6982528"
                           z3="2.18183"
                           zFract="0.12956564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2031"
                           xFract="0.81516981"
                           y3="1.66437"
                           yFract="0.37623128"
                           z3="12.55741"
                           zFract="0.74570834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56291"
                           xFract="0.45065897"
                           y3="3.01226"
                           yFract="0.68092102"
                           z3="14.78707"
                           zFract="0.87811431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41561"
                           xFract="0.20937268"
                           y3="2.5723"
                           yFract="0.58146791"
                           z3="8.36497"
                           zFract="0.49674478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.23562"
                           xFract="0.99670691"
                           y3="3.21421"
                           yFract="0.72657237"
                           z3="10.53948"
                           zFract="0.62587573"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59954"
                           xFract="0.31193218"
                           y3="3.79828"
                           yFract="0.85860046"
                           z3="4.38524"
                           zFract="0.26041278"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.56582"
                           xFract="0.00623822"
                           y3="1.03522"
                           yFract="0.23401119"
                           z3="6.3561"
                           zFract="0.37745019"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93828"
                           xFract="0.76175181"
                           y3="1.65043"
                           yFract="0.37308009"
                           z3="0.02123"
                           zFract="0.00126072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74741"
                           xFract="0.4342669"
                           y3="0.81562"
                           yFract="0.18437116"
                           z3="2.21199"
                           zFract="0.13135666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59375"
                           xFract="0.31146522"
                           y3="3.78412"
                           yFract="0.85539959"
                           z3="12.48641"
                           zFract="0.74149208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32652"
                           xFract="0.94455261"
                           y3="0.86328"
                           yFract="0.19514526"
                           z3="14.68657"
                           zFract="0.87214623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.32921"
                           xFract="0.6933184"
                           y3="0.36785"
                           yFract="0.08315317"
                           z3="8.43857"
                           zFract="0.50111544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03494"
                           xFract="0.50653125"
                           y3="0.95697"
                           yFract="0.21632337"
                           z3="10.22749"
                           zFract="0.60734854"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.49594"
                           xFract="0.29124551"
                           y3="1.71783"
                           yFract="0.38831531"
                           z3="4.36563"
                           zFract="0.25924826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.7371"
                           xFract="0.01952636"
                           y3="3.1815"
                           yFract="0.71917719"
                           z3="6.28895"
                           zFract="0.37346256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7677"
                           xFract="0.78091301"
                           y3="3.84746"
                           yFract="0.86971811"
                           z3="16.72607"
                           zFract="0.99325975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.51066"
                           xFract="0.45456292"
                           y3="3.1373"
                           yFract="0.70918628"
                           z3="2.09163"
                           zFract="0.12420921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68764"
                           xFract="0.32098845"
                           y3="1.64895"
                           yFract="0.37274504"
                           z3="12.52257"
                           zFract="0.74363941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99809"
                           xFract="0.92081246"
                           y3="2.95414"
                           yFract="0.66778354"
                           z3="14.68977"
                           zFract="0.87233626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.07097"
                           xFract="0.70700113"
                           y3="2.66824"
                           yFract="0.60315569"
                           z3="8.40533"
                           zFract="0.49914152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84262"
                           xFract="0.5119571"
                           y3="3.07013"
                           yFract="0.69400258"
                           z3="10.40367"
                           zFract="0.6178108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6;s7s10;s5s13;s1s10;s2s7s10s15;s3s4s12;s3s4s9s12s19;s5s14;s6s13;s2s7s8;s7s8s16s23;s1s2s10s17s18s20;s10s15s17s18;s14;s3s11s12s17s20s25;s5s6s13s14s21;s5s6s13s14s22s27;s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.943">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9258"
                           xFract="0.81525304"
                           y3="3.87745"
                           yFract="0.87649738"
                           z3="4.31096"
                           zFract="0.25600174"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.10146"
                           xFract="0.52335908"
                           y3="0.99064"
                           yFract="0.22393448"
                           z3="6.2915"
                           zFract="0.37361399"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.57163"
                           xFract="0.28917361"
                           y3="1.5684"
                           yFract="0.3545367"
                           z3="0.05282"
                           zFract="0.00313666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26696"
                           xFract="0.94038642"
                           y3="0.92958"
                           yFract="0.21013235"
                           z3="2.21199"
                           zFract="0.13135666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97837"
                           xFract="0.81921386"
                           y3="3.82144"
                           yFract="0.86383634"
                           z3="12.70748"
                           zFract="0.75462009"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83907"
                           xFract="0.44957269"
                           y3="0.79228"
                           yFract="0.17909517"
                           z3="14.67652"
                           zFract="0.87154942"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72499"
                           xFract="0.17241604"
                           y3="0.26975"
                           yFract="0.0609771"
                           z3="8.39785"
                           zFract="0.49869733"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56281"
                           xFract="0.99394858"
                           y3="0.89105"
                           yFract="0.20142272"
                           z3="10.5769"
                           zFract="0.62809788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22453"
                           xFract="0.81070846"
                           y3="1.58778"
                           yFract="0.35891813"
                           z3="4.18475"
                           zFract="0.2485069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.8213"
                           xFract="0.52041056"
                           y3="3.18185"
                           yFract="0.71925687"
                           z3="6.45042"
                           zFract="0.38305128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77226"
                           xFract="0.28056442"
                           y3="3.81991"
                           yFract="0.86348988"
                           z3="0.00427"
                           zFract="0.00025357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99761"
                           xFract="0.93522866"
                           y3="3.08252"
                           yFract="0.69680382"
                           z3="2.17616"
                           zFract="0.12922893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19137"
                           xFract="0.81307806"
                           y3="1.66618"
                           yFract="0.37664043"
                           z3="12.56672"
                           zFract="0.74626121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5608"
                           xFract="0.45044935"
                           y3="3.01406"
                           yFract="0.68132791"
                           z3="14.78082"
                           zFract="0.87774316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41514"
                           xFract="0.21016544"
                           y3="2.5785"
                           yFract="0.58286942"
                           z3="8.36193"
                           zFract="0.49656426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24182"
                           xFract="0.99773642"
                           y3="3.21258"
                           yFract="0.72620391"
                           z3="10.54198"
                           zFract="0.62602419"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59685"
                           xFract="0.31302391"
                           y3="3.80328"
                           yFract="0.85973071"
                           z3="4.38824"
                           zFract="0.26059093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.5638"
                           xFract="0.00564808"
                           y3="1.0265"
                           yFract="0.23204004"
                           z3="6.35362"
                           zFract="0.37730292"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94351"
                           xFract="0.76242867"
                           y3="1.64736"
                           yFract="0.37238612"
                           z3="0.02909"
                           zFract="0.00172748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74543"
                           xFract="0.4329683"
                           y3="0.80756"
                           yFract="0.18254919"
                           z3="2.21636"
                           zFract="0.13161616"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.59837"
                           xFract="0.31005783"
                           y3="3.77967"
                           yFract="0.85439367"
                           z3="12.48673"
                           zFract="0.74151109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3213"
                           xFract="0.94416705"
                           y3="0.86891"
                           yFract="0.19641792"
                           z3="14.67894"
                           zFract="0.87169313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.32339"
                           xFract="0.69398066"
                           y3="0.38379"
                           yFract="0.0867564"
                           z3="8.44411"
                           zFract="0.50144443"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04135"
                           xFract="0.50692824"
                           y3="0.94938"
                           yFract="0.21460765"
                           z3="10.22224"
                           zFract="0.60703677"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.49064"
                           xFract="0.28952077"
                           y3="1.71175"
                           yFract="0.38694092"
                           z3="4.36275"
                           zFract="0.25907724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.73076"
                           xFract="0.02136767"
                           y3="3.18681"
                           yFract="0.72037751"
                           z3="6.29088"
                           zFract="0.37357717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7773"
                           xFract="0.78228826"
                           y3="3.8430"
                           yFract="0.86870993"
                           z3="16.71594"
                           zFract="0.99265819"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50963"
                           xFract="0.45328076"
                           y3="3.12774"
                           yFract="0.70702524"
                           z3="2.09396"
                           zFract="0.12434757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68237"
                           xFract="0.32103051"
                           y3="1.65845"
                           yFract="0.37489251"
                           z3="12.51888"
                           zFract="0.74342028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00363"
                           xFract="0.92166304"
                           y3="2.95207"
                           yFract="0.66731562"
                           z3="14.68793"
                           zFract="0.87222699"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06627"
                           xFract="0.70683039"
                           y3="2.67487"
                           yFract="0.60465439"
                           z3="8.40387"
                           zFract="0.49905482"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84553"
                           xFract="0.51315633"
                           y3="3.0757"
                           yFract="0.69526168"
                           z3="10.40696"
                           zFract="0.61800617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6;s7s10;s5s8s13;s1s10;s2s7s10s15;s3s4s12;s3s4s9s12s19;s5s14;s6s13;s2s7s8;s7s8s16s23;s1s2s10s17s18s20;s10s15s17s18;s14;s3s11s12s17s20s25;s5s6s13s14s21;s5s6s13s14s22s27;s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.944">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92413"
                           xFract="0.81430561"
                           y3="3.87196"
                           yFract="0.87525637"
                           z3="4.31713"
                           zFract="0.25636814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.11788"
                           xFract="0.52596433"
                           y3="0.98525"
                           yFract="0.22271607"
                           z3="6.29264"
                           zFract="0.37368169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.56124"
                           xFract="0.28599241"
                           y3="1.55825"
                           yFract="0.35224229"
                           z3="0.05304"
                           zFract="0.00314972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26254"
                           xFract="0.93878309"
                           y3="0.92305"
                           yFract="0.20865625"
                           z3="2.20663"
                           zFract="0.13103836"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98423"
                           xFract="0.81973488"
                           y3="3.8159"
                           yFract="0.86258403"
                           z3="12.70627"
                           zFract="0.75454823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84156"
                           xFract="0.45050546"
                           y3="0.79622"
                           yFract="0.17998581"
                           z3="14.67305"
                           zFract="0.87134336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72687"
                           xFract="0.17362385"
                           y3="0.27718"
                           yFract="0.06265666"
                           z3="8.39703"
                           zFract="0.49864863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56364"
                           xFract="0.99627889"
                           y3="0.91023"
                           yFract="0.20575835"
                           z3="10.5813"
                           zFract="0.62835917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21702"
                           xFract="0.80889693"
                           y3="1.58476"
                           yFract="0.35823546"
                           z3="4.19185"
                           zFract="0.24892852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.83077"
                           xFract="0.52316187"
                           y3="3.18979"
                           yFract="0.72105171"
                           z3="6.4553"
                           zFract="0.38334108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78164"
                           xFract="0.27846367"
                           y3="3.81757"
                           yFract="0.86296092"
                           z3="16.83697"
                           zFract="0.99984543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99093"
                           xFract="0.93323376"
                           y3="3.07644"
                           yFract="0.69542943"
                           z3="2.17016"
                           zFract="0.12887263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17981"
                           xFract="0.81093031"
                           y3="1.6672"
                           yFract="0.376871"
                           z3="12.57568"
                           zFract="0.74679329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55794"
                           xFract="0.45008161"
                           y3="3.01576"
                           yFract="0.68171219"
                           z3="14.77399"
                           zFract="0.87733757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41574"
                           xFract="0.21068092"
                           y3="2.5841"
                           yFract="0.5841353"
                           z3="8.35987"
                           zFract="0.49644193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24892"
                           xFract="0.99887544"
                           y3="3.21036"
                           yFract="0.72570208"
                           z3="10.54395"
                           zFract="0.62614118"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59432"
                           xFract="0.31420187"
                           y3="3.80932"
                           yFract="0.86109605"
                           z3="4.38963"
                           zFract="0.26067348"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.56135"
                           xFract="0.00507883"
                           y3="1.01722"
                           yFract="0.2299423"
                           z3="6.35156"
                           zFract="0.37718059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94996"
                           xFract="0.76331498"
                           y3="1.64403"
                           yFract="0.37163337"
                           z3="0.03702"
                           zFract="0.00219839"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74316"
                           xFract="0.43167057"
                           y3="0.80001"
                           yFract="0.18084252"
                           z3="2.22066"
                           zFract="0.13187152"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60247"
                           xFract="0.30884604"
                           y3="3.77605"
                           yFract="0.85357537"
                           z3="12.48771"
                           zFract="0.74156928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31675"
                           xFract="0.94390022"
                           y3="0.87443"
                           yFract="0.19766572"
                           z3="14.67171"
                           zFract="0.87126378"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.31811"
                           xFract="0.69472265"
                           y3="0.3995"
                           yFract="0.09030764"
                           z3="8.44851"
                           zFract="0.50170572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0474"
                           xFract="0.50726267"
                           y3="0.94186"
                           yFract="0.21290776"
                           z3="10.21972"
                           zFract="0.60688713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.48739"
                           xFract="0.28814761"
                           y3="1.70523"
                           yFract="0.38546708"
                           z3="4.35888"
                           zFract="0.25884742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.72531"
                           xFract="0.02303927"
                           y3="3.19216"
                           yFract="0.72158688"
                           z3="6.29362"
                           zFract="0.37373988"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.78686"
                           xFract="0.78370993"
                           y3="3.83902"
                           yFract="0.86781026"
                           z3="16.7070"
                           zFract="0.9921273"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50857"
                           xFract="0.45196334"
                           y3="3.11792"
                           yFract="0.70480543"
                           z3="2.09653"
                           zFract="0.12450019"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67732"
                           xFract="0.32106139"
                           y3="1.66747"
                           yFract="0.37693148"
                           z3="12.51577"
                           zFract="0.7432356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01018"
                           xFract="0.92279836"
                           y3="2.95077"
                           yFract="0.66702175"
                           z3="14.68664"
                           zFract="0.87215039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06223"
                           xFract="0.7066148"
                           y3="2.67996"
                           yFract="0.60580499"
                           z3="8.40208"
                           zFract="0.49894852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84709"
                           xFract="0.5141557"
                           y3="3.08184"
                           yFract="0.69664963"
                           z3="10.41127"
                           zFract="0.61826212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;;s1s4s9;s5s6s8;s5s6s11;s7s10;s5s8s13;s1s10;s2s7s10s15;s3s4s12;s3s4s9s12s19;s5s14;s6s13;s2s7s8;s7s8s16s23;s1s2s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s13s14s21;s5s6s13s14s22s27;s10s15s16s23s24;s5s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.945">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92267"
                           xFract="0.81335407"
                           y3="3.86607"
                           yFract="0.87392493"
                           z3="4.32292"
                           zFract="0.25671197"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13321"
                           xFract="0.52837767"
                           y3="0.98005"
                           yFract="0.22154062"
                           z3="6.29431"
                           zFract="0.37378086"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.54989"
                           xFract="0.28265944"
                           y3="1.54842"
                           yFract="0.35002022"
                           z3="0.05314"
                           zFract="0.00315566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25899"
                           xFract="0.93730599"
                           y3="0.91613"
                           yFract="0.20709198"
                           z3="2.20014"
                           zFract="0.13065296"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98943"
                           xFract="0.82020582"
                           y3="3.81106"
                           yFract="0.86148995"
                           z3="12.70425"
                           zFract="0.75442828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84333"
                           xFract="0.45124417"
                           y3="0.79969"
                           yFract="0.1807702"
                           z3="14.66957"
                           zFract="0.8711367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.72895"
                           xFract="0.17494542"
                           y3="0.28527"
                           yFract="0.0644854"
                           z3="8.39559"
                           zFract="0.49856312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.56429"
                           xFract="0.99860447"
                           y3="0.92968"
                           yFract="0.21015502"
                           z3="10.5852"
                           zFract="0.62859076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20828"
                           xFract="0.80692711"
                           y3="1.58247"
                           yFract="0.3577178"
                           z3="4.19948"
                           zFract="0.24938162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.84006"
                           xFract="0.52589716"
                           y3="3.1979"
                           yFract="0.72288497"
                           z3="6.45888"
                           zFract="0.38355367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7909"
                           xFract="0.27634119"
                           y3="3.81483"
                           yFract="0.86234154"
                           z3="16.83017"
                           zFract="0.99944162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9845"
                           xFract="0.9313217"
                           y3="3.07066"
                           yFract="0.69412286"
                           z3="2.16389"
                           zFract="0.12850029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16843"
                           xFract="0.80872285"
                           y3="1.66738"
                           yFract="0.37691168"
                           z3="12.58421"
                           zFract="0.74729983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55439"
                           xFract="0.44956974"
                           y3="3.01738"
                           yFract="0.68207839"
                           z3="14.76659"
                           zFract="0.87689813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4174"
                           xFract="0.2109256"
                           y3="2.58914"
                           yFract="0.58527459"
                           z3="8.35877"
                           zFract="0.4963766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85137"
                           xFract="0.00010853"
                           y3="3.20762"
                           yFract="0.72508158"
                           z3="10.54534"
                           zFract="0.62622372"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59196"
                           xFract="0.31545053"
                           y3="3.81628"
                           yFract="0.86266936"
                           z3="4.38942"
                           zFract="0.26066101"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.55839"
                           xFract="0.00456082"
                           y3="1.00751"
                           yFract="0.22774735"
                           z3="6.34995"
                           zFract="0.37708498"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95754"
                           xFract="0.76438633"
                           y3="1.64038"
                           yFract="0.37080829"
                           z3="0.04496"
                           zFract="0.0026699"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7406"
                           xFract="0.43036694"
                           y3="0.79291"
                           yFract="0.17923756"
                           z3="2.22488"
                           zFract="0.13212212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60604"
                           xFract="0.30783634"
                           y3="3.7733"
                           yFract="0.85295373"
                           z3="12.48936"
                           zFract="0.74166727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31291"
                           xFract="0.94375317"
                           y3="0.87978"
                           yFract="0.19887508"
                           z3="14.66489"
                           zFract="0.87085878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.31352"
                           xFract="0.69556807"
                           y3="0.41493"
                           yFract="0.09379559"
                           z3="8.45167"
                           zFract="0.50189337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05299"
                           xFract="0.50752852"
                           y3="0.93453"
                           yFract="0.21125081"
                           z3="10.22005"
                           zFract="0.60690672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.48612"
                           xFract="0.28711572"
                           y3="1.6983"
                           yFract="0.38390055"
                           z3="4.35407"
                           zFract="0.25856178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.72069"
                           xFract="0.02454613"
                           y3="3.19749"
                           yFract="0.72279173"
                           z3="6.29715"
                           zFract="0.37394951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79627"
                           xFract="0.78514631"
                           y3="3.83543"
                           yFract="0.86699874"
                           z3="16.6992"
                           zFract="0.99166411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50744"
                           xFract="0.45060058"
                           y3="3.10782"
                           yFract="0.70252233"
                           z3="2.09931"
                           zFract="0.12466528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6725"
                           xFract="0.32107964"
                           y3="1.67598"
                           yFract="0.37885516"
                           z3="12.51328"
                           zFract="0.74308773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01767"
                           xFract="0.92421152"
                           y3="2.9503"
                           yFract="0.66691551"
                           z3="14.68593"
                           zFract="0.87210822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05887"
                           xFract="0.70636505"
                           y3="2.68357"
                           yFract="0.60662103"
                           z3="8.40006"
                           zFract="0.49882857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84742"
                           xFract="0.51497983"
                           y3="3.08856"
                           yFract="0.69816868"
                           z3="10.41656"
                           zFract="0.61857626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;;s1s2s4;s1s2;;s1s4s9;s5s6s8;s5s6s11;s7s10;s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7s8;s7s8s23;s1s2s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s13s14s21;s5s6s13s14s22s27;s10s15s23s24;s5s15s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.946">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92145"
                           xFract="0.81240431"
                           y3="3.85978"
                           yFract="0.87250308"
                           z3="4.32825"
                           zFract="0.25702849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.14736"
                           xFract="0.53058827"
                           y3="0.9751"
                           yFract="0.22042167"
                           z3="6.29654"
                           zFract="0.37391328"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.53769"
                           xFract="0.27920528"
                           y3="1.53899"
                           yFract="0.34788856"
                           z3="0.05311"
                           zFract="0.00315388"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25623"
                           xFract="0.93593608"
                           y3="0.90879"
                           yFract="0.20543277"
                           z3="2.19264"
                           zFract="0.13020758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99392"
                           xFract="0.82062253"
                           y3="3.80697"
                           yFract="0.8605654"
                           z3="12.70143"
                           zFract="0.75426082"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84435"
                           xFract="0.45178405"
                           y3="0.8027"
                           yFract="0.18145061"
                           z3="14.66609"
                           zFract="0.87093005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73119"
                           xFract="0.17636951"
                           y3="0.29399"
                           yFract="0.06645655"
                           z3="8.39355"
                           zFract="0.49844198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54341"
                           xFract="0.00091532"
                           y3="0.94931"
                           yFract="0.21459125"
                           z3="10.58857"
                           zFract="0.62879089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19842"
                           xFract="0.80482508"
                           y3="1.58095"
                           yFract="0.3573742"
                           z3="4.20752"
                           zFract="0.24985907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.84913"
                           xFract="0.52859503"
                           y3="3.20606"
                           yFract="0.72472954"
                           z3="6.46114"
                           zFract="0.38368788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79994"
                           xFract="0.27421658"
                           y3="3.81169"
                           yFract="0.86163174"
                           z3="16.82347"
                           zFract="0.99904375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97832"
                           xFract="0.92949024"
                           y3="3.06516"
                           yFract="0.69287959"
                           z3="2.15738"
                           zFract="0.1281137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15725"
                           xFract="0.80645169"
                           y3="1.66665"
                           yFract="0.37674666"
                           z3="12.59225"
                           zFract="0.74777728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55022"
                           xFract="0.44892746"
                           y3="3.01892"
                           yFract="0.68242651"
                           z3="14.75868"
                           zFract="0.8764284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42008"
                           xFract="0.21091296"
                           y3="2.59367"
                           yFract="0.5862986"
                           z3="8.35863"
                           zFract="0.49636829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84282"
                           xFract="0.00141951"
                           y3="3.20441"
                           yFract="0.72435596"
                           z3="10.54609"
                           zFract="0.62626826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58977"
                           xFract="0.31675746"
                           y3="3.82405"
                           yFract="0.86442576"
                           z3="4.38763"
                           zFract="0.26055471"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.55481"
                           xFract="0.00412915"
                           y3="0.99749"
                           yFract="0.22548233"
                           z3="6.34878"
                           zFract="0.3770155"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96609"
                           xFract="0.76560576"
                           y3="1.63636"
                           yFract="0.36989957"
                           z3="0.05288"
                           zFract="0.00314022"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73773"
                           xFract="0.42905009"
                           y3="0.78623"
                           yFract="0.17772755"
                           z3="2.22898"
                           zFract="0.13236559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.60907"
                           xFract="0.30703408"
                           y3="3.77145"
                           yFract="0.85253554"
                           z3="12.4917"
                           zFract="0.74180622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30982"
                           xFract="0.94372694"
                           y3="0.8849"
                           yFract="0.20003246"
                           z3="14.65848"
                           zFract="0.87047813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.30976"
                           xFract="0.69654093"
                           y3="0.43005"
                           yFract="0.09721346"
                           z3="8.45354"
                           zFract="0.50200442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05802"
                           xFract="0.507713"
                           y3="0.92745"
                           yFract="0.20965038"
                           z3="10.22333"
                           zFract="0.6071015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.48674"
                           xFract="0.28641314"
                           y3="1.69101"
                           yFract="0.38225265"
                           z3="4.34835"
                           zFract="0.25822211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.71682"
                           xFract="0.02589938"
                           y3="3.20276"
                           yFract="0.72398301"
                           z3="6.30145"
                           zFract="0.37420486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8054"
                           xFract="0.78656405"
                           y3="3.83216"
                           yFract="0.86625956"
                           z3="16.6925"
                           zFract="0.99126623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50619"
                           xFract="0.44918267"
                           y3="3.09744"
                           yFract="0.70017593"
                           z3="2.10225"
                           zFract="0.12483986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66789"
                           xFract="0.32107572"
                           y3="1.68393"
                           yFract="0.38065226"
                           z3="12.51145"
                           zFract="0.74297906"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02605"
                           xFract="0.92589724"
                           y3="2.9507"
                           yFract="0.66700593"
                           z3="14.68582"
                           zFract="0.87210169"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0562"
                           xFract="0.70609553"
                           y3="2.68581"
                           yFract="0.60712738"
                           z3="8.39793"
                           zFract="0.49870208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84663"
                           xFract="0.51565139"
                           y3="3.09587"
                           yFract="0.69982111"
                           z3="10.42275"
                           zFract="0.61894384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s23;s1s2s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s10s15s23s24;s5s8s15s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.947">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92046"
                           xFract="0.81145663"
                           y3="3.85311"
                           yFract="0.87099533"
                           z3="4.33307"
                           zFract="0.25731472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.16025"
                           xFract="0.53258724"
                           y3="0.97046"
                           yFract="0.21937281"
                           z3="6.29936"
                           zFract="0.37408075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.52476"
                           xFract="0.27565795"
                           y3="1.5300"
                           yFract="0.34585637"
                           z3="0.05293"
                           zFract="0.00314319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25421"
                           xFract="0.93466356"
                           y3="0.90103"
                           yFract="0.20367863"
                           z3="2.18427"
                           zFract="0.12971053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99769"
                           xFract="0.8209921"
                           y3="3.80371"
                           yFract="0.85982848"
                           z3="12.6978"
                           zFract="0.75404525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84459"
                           xFract="0.4521249"
                           y3="0.8053"
                           yFract="0.18203834"
                           z3="14.66265"
                           zFract="0.87072576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73353"
                           xFract="0.17788439"
                           y3="0.30334"
                           yFract="0.06857012"
                           z3="8.39095"
                           zFract="0.49828758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54306"
                           xFract="0.00321156"
                           y3="0.96902"
                           yFract="0.2190467"
                           z3="10.59137"
                           zFract="0.62895716"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18762"
                           xFract="0.80262718"
                           y3="1.58021"
                           yFract="0.35720692"
                           z3="4.21584"
                           zFract="0.25035314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.8579"
                           xFract="0.5312274"
                           y3="3.21416"
                           yFract="0.72656055"
                           z3="6.46209"
                           zFract="0.38374429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80864"
                           xFract="0.27211445"
                           y3="3.80816"
                           yFract="0.86083378"
                           z3="16.81688"
                           zFract="0.99865241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97241"
                           xFract="0.92773876"
                           y3="3.0599"
                           yFract="0.69169056"
                           z3="2.15069"
                           zFract="0.12771642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14629"
                           xFract="0.80411849"
                           y3="1.66499"
                           yFract="0.37637142"
                           z3="12.59975"
                           zFract="0.74822266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5455"
                           xFract="0.44817299"
                           y3="3.02042"
                           yFract="0.68276558"
                           z3="14.75029"
                           zFract="0.87593017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42373"
                           xFract="0.21065843"
                           y3="2.59774"
                           yFract="0.58721862"
                           z3="8.35942"
                           zFract="0.4964152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.8337"
                           xFract="0.00279686"
                           y3="3.2008"
                           yFract="0.72353993"
                           z3="10.54616"
                           zFract="0.62627242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58779"
                           xFract="0.31809674"
                           y3="3.83247"
                           yFract="0.86632911"
                           z3="4.38432"
                           zFract="0.26035815"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.55052"
                           xFract="0.00381612"
                           y3="0.98729"
                           yFract="0.22317663"
                           z3="6.34804"
                           zFract="0.37697156"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97549"
                           xFract="0.76694412"
                           y3="1.63192"
                           yFract="0.36889591"
                           z3="0.06073"
                           zFract="0.00360639"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73456"
                           xFract="0.42771745"
                           y3="0.77993"
                           yFract="0.17630344"
                           z3="2.23293"
                           zFract="0.13260016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61158"
                           xFract="0.30643872"
                           y3="3.77053"
                           yFract="0.85232757"
                           z3="12.49475"
                           zFract="0.74198735"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30752"
                           xFract="0.94382033"
                           y3="0.88971"
                           yFract="0.20111975"
                           z3="14.6525"
                           zFract="0.87012302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.3069"
                           xFract="0.69765043"
                           y3="0.44482"
                           yFract="0.10055222"
                           z3="8.45409"
                           zFract="0.50203708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06238"
                           xFract="0.50780474"
                           y3="0.92071"
                           yFract="0.2081268"
                           z3="10.22963"
                           zFract="0.60747562"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.48913"
                           xFract="0.28602429"
                           y3="1.68343"
                           yFract="0.38053919"
                           z3="4.34178"
                           zFract="0.25783195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.71363"
                           xFract="0.02710934"
                           y3="3.20794"
                           yFract="0.72515395"
                           z3="6.30647"
                           zFract="0.37450297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81414"
                           xFract="0.78793144"
                           y3="3.82912"
                           yFract="0.86557237"
                           z3="16.68688"
                           zFract="0.9909325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50479"
                           xFract="0.44770375"
                           y3="3.08678"
                           yFract="0.69776624"
                           z3="2.10534"
                           zFract="0.12502336"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66351"
                           xFract="0.32105013"
                           y3="1.69129"
                           yFract="0.38231598"
                           z3="12.51031"
                           zFract="0.74291136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03525"
                           xFract="0.92784747"
                           y3="2.95202"
                           yFract="0.66730432"
                           z3="14.68631"
                           zFract="0.87213079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05422"
                           xFract="0.70581303"
                           y3="2.68674"
                           yFract="0.6073376"
                           z3="8.3958"
                           zFract="0.49857559"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84485"
                           xFract="0.51619695"
                           y3="3.10378"
                           yFract="0.70160916"
                           z3="10.42977"
                           zFract="0.61936072"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a2 a23" order="S"/>
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                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a25" order="S"/>
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                     <bond atomRefs2="a10 a26" order="S"/>
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                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s23;s1s2s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.948">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91973"
                           xFract="0.81051802"
                           y3="3.84607"
                           yFract="0.86940394"
                           z3="4.3373"
                           zFract="0.25756591"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.17179"
                           xFract="0.53436262"
                           y3="0.96618"
                           yFract="0.21840531"
                           z3="6.3028"
                           zFract="0.37428503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.51124"
                           xFract="0.27205388"
                           y3="1.52153"
                           yFract="0.34394173"
                           z3="0.05256"
                           zFract="0.00312122"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25283"
                           xFract="0.93346546"
                           y3="0.89282"
                           yFract="0.20182276"
                           z3="2.17514"
                           zFract="0.12916836"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00073"
                           xFract="0.82132049"
                           y3="3.80135"
                           yFract="0.85929501"
                           z3="12.69337"
                           zFract="0.75378218"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84402"
                           xFract="0.4522631"
                           y3="0.80751"
                           yFract="0.18253791"
                           z3="14.6593"
                           zFract="0.87052683"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73596"
                           xFract="0.17948695"
                           y3="0.31331"
                           yFract="0.07082384"
                           z3="8.38786"
                           zFract="0.49810408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54282"
                           xFract="0.00548288"
                           y3="0.9887"
                           yFract="0.22349536"
                           z3="10.59357"
                           zFract="0.62908781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17603"
                           xFract="0.80036844"
                           y3="1.5803"
                           yFract="0.35722726"
                           z3="4.2243"
                           zFract="0.25085553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.8663"
                           xFract="0.53376472"
                           y3="3.22206"
                           yFract="0.72834634"
                           z3="6.46173"
                           zFract="0.38372291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81691"
                           xFract="0.27005581"
                           y3="3.80427"
                           yFract="0.85995445"
                           z3="16.81041"
                           zFract="0.99826819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96678"
                           xFract="0.92606808"
                           y3="3.05487"
                           yFract="0.69055353"
                           z3="2.14386"
                           zFract="0.12731083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13557"
                           xFract="0.80172376"
                           y3="1.66237"
                           yFract="0.37577917"
                           z3="12.60664"
                           zFract="0.74863181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54032"
                           xFract="0.44732394"
                           y3="3.02188"
                           yFract="0.68309561"
                           z3="14.74146"
                           zFract="0.87540581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42829"
                           xFract="0.21018054"
                           y3="2.60141"
                           yFract="0.58804822"
                           z3="8.36113"
                           zFract="0.49651675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.82415"
                           xFract="0.00421884"
                           y3="3.19684"
                           yFract="0.72264477"
                           z3="10.54553"
                           zFract="0.626235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58604"
                           xFract="0.31944978"
                           y3="3.84141"
                           yFract="0.86834999"
                           z3="4.37953"
                           zFract="0.2600737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.54541"
                           xFract="0.0036591"
                           y3="0.97705"
                           yFract="0.22086188"
                           z3="6.34768"
                           zFract="0.37695018"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98562"
                           xFract="0.76837113"
                           y3="1.6270"
                           yFract="0.36778375"
                           z3="0.06846"
                           zFract="0.00406542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7311"
                           xFract="0.42636535"
                           y3="0.77396"
                           yFract="0.17495392"
                           z3="2.23668"
                           zFract="0.13282285"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61358"
                           xFract="0.30605398"
                           y3="3.77059"
                           yFract="0.85234114"
                           z3="12.49853"
                           zFract="0.74221182"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30605"
                           xFract="0.94403326"
                           y3="0.89414"
                           yFract="0.20212116"
                           z3="14.64694"
                           zFract="0.86979284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.30504"
                           xFract="0.69890821"
                           y3="0.45917"
                           yFract="0.10379603"
                           z3="8.45331"
                           zFract="0.50199076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06602"
                           xFract="0.50780075"
                           y3="0.91437"
                           yFract="0.20669365"
                           z3="10.23899"
                           zFract="0.60803145"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.49317"
                           xFract="0.2859268"
                           y3="1.67557"
                           yFract="0.37876244"
                           z3="4.33441"
                           zFract="0.2573943"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.7110"
                           xFract="0.02819272"
                           y3="3.21297"
                           yFract="0.72629098"
                           z3="6.31216"
                           zFract="0.37484086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82237"
                           xFract="0.78921594"
                           y3="3.82623"
                           yFract="0.86491909"
                           z3="16.68228"
                           zFract="0.99065933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50319"
                           xFract="0.4461529"
                           y3="3.07583"
                           yFract="0.69529099"
                           z3="2.10853"
                           zFract="0.1252128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65933"
                           xFract="0.32099136"
                           y3="1.69801"
                           yFract="0.38383504"
                           z3="12.50992"
                           zFract="0.7428882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0452"
                           xFract="0.93005189"
                           y3="2.95429"
                           yFract="0.66781746"
                           z3="14.68742"
                           zFract="0.8721967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05292"
                           xFract="0.70552689"
                           y3="2.68646"
                           yFract="0.60727431"
                           z3="8.3938"
                           zFract="0.49845682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84222"
                           xFract="0.51664507"
                           y3="3.1123"
                           yFract="0.70353511"
                           z3="10.43753"
                           zFract="0.61982154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s23;s1s2s9s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.949">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91925"
                           xFract="0.80959106"
                           y3="3.8387"
                           yFract="0.86773795"
                           z3="4.34087"
                           zFract="0.25777792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.18191"
                           xFract="0.53590635"
                           y3="0.96231"
                           yFract="0.2175305"
                           z3="6.30691"
                           zFract="0.37452909"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.49725"
                           xFract="0.26842337"
                           y3="1.51364"
                           yFract="0.34215819"
                           z3="0.05199"
                           zFract="0.00308737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25205"
                           xFract="0.93233284"
                           y3="0.88415"
                           yFract="0.19986291"
                           z3="2.16541"
                           zFract="0.12859055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00304"
                           xFract="0.82161334"
                           y3="3.79994"
                           yFract="0.85897628"
                           z3="12.68818"
                           zFract="0.75347398"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84263"
                           xFract="0.45220234"
                           y3="0.80938"
                           yFract="0.18296063"
                           z3="14.65608"
                           zFract="0.87033561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.73845"
                           xFract="0.18116795"
                           y3="0.32387"
                           yFract="0.07321092"
                           z3="8.38435"
                           zFract="0.49789564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54267"
                           xFract="0.00772414"
                           y3="1.00827"
                           yFract="0.22791915"
                           z3="10.59511"
                           zFract="0.62917926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16383"
                           xFract="0.79808635"
                           y3="1.58124"
                           yFract="0.35743975"
                           z3="4.23277"
                           zFract="0.25135851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.87423"
                           xFract="0.53617499"
                           y3="3.22965"
                           yFract="0.73006206"
                           z3="6.46011"
                           zFract="0.38362671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82462"
                           xFract="0.26806836"
                           y3="3.80004"
                           yFract="0.85899826"
                           z3="16.80408"
                           zFract="0.99789229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96144"
                           xFract="0.92447566"
                           y3="3.05003"
                           yFract="0.68945945"
                           z3="2.13693"
                           zFract="0.1268993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12511"
                           xFract="0.79926917"
                           y3="1.65877"
                           yFract="0.37496538"
                           z3="12.61288"
                           zFract="0.74900237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53476"
                           xFract="0.44640164"
                           y3="3.02335"
                           yFract="0.68342791"
                           z3="14.73224"
                           zFract="0.87485829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.43367"
                           xFract="0.2095037"
                           y3="2.60474"
                           yFract="0.58880097"
                           z3="8.36373"
                           zFract="0.49667115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.81427"
                           xFract="0.0056749"
                           y3="3.19261"
                           yFract="0.72168858"
                           z3="10.54417"
                           zFract="0.62615424"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58455"
                           xFract="0.32079147"
                           y3="3.8507"
                           yFract="0.87044999"
                           z3="4.37334"
                           zFract="0.25970611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.5394"
                           xFract="0.00368958"
                           y3="0.96691"
                           yFract="0.21856973"
                           z3="6.34767"
                           zFract="0.37694958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99634"
                           xFract="0.76985261"
                           y3="1.62154"
                           yFract="0.36654952"
                           z3="0.07601"
                           zFract="0.00451377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72735"
                           xFract="0.42499038"
                           y3="0.76829"
                           yFract="0.17367221"
                           z3="2.24018"
                           zFract="0.13303069"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6151"
                           xFract="0.30587396"
                           y3="3.77163"
                           yFract="0.85257623"
                           z3="12.50305"
                           zFract="0.74248023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30543"
                           xFract="0.9443606"
                           y3="0.89811"
                           yFract="0.20301857"
                           z3="14.64183"
                           zFract="0.86948939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.3042"
                           xFract="0.70031595"
                           y3="0.47308"
                           yFract="0.10694039"
                           z3="8.45127"
                           zFract="0.50186962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06888"
                           xFract="0.50769266"
                           y3="0.90846"
                           yFract="0.2053577"
                           z3="10.25142"
                           zFract="0.6087696"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.49873"
                           xFract="0.28610314"
                           y3="1.6675"
                           yFract="0.37693822"
                           z3="4.32628"
                           zFract="0.2569115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70885"
                           xFract="0.02916065"
                           y3="3.21781"
                           yFract="0.72738506"
                           z3="6.31845"
                           zFract="0.37521439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82996"
                           xFract="0.79037968"
                           y3="3.82338"
                           yFract="0.86427485"
                           z3="16.67865"
                           zFract="0.99044377"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.50134"
                           xFract="0.44452034"
                           y3="3.06459"
                           yFract="0.69275019"
                           z3="2.1118"
                           zFract="0.12540698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65536"
                           xFract="0.32089572"
                           y3="1.70404"
                           yFract="0.38519812"
                           z3="12.51031"
                           zFract="0.74291136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05582"
                           xFract="0.93249825"
                           y3="2.95754"
                           yFract="0.66855212"
                           z3="14.68911"
                           zFract="0.87229706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05226"
                           xFract="0.70523719"
                           y3="2.68504"
                           yFract="0.60695332"
                           z3="8.39203"
                           zFract="0.49835171"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83887"
                           xFract="0.51702569"
                           y3="3.12147"
                           yFract="0.70560798"
                           z3="10.44597"
                           zFract="0.62032274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s23;s1s9s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.950">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91905"
                           xFract="0.80868726"
                           y3="3.83105"
                           yFract="0.86600867"
                           z3="4.3437"
                           zFract="0.25794597"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.19052"
                           xFract="0.53720647"
                           y3="0.9589"
                           yFract="0.21675968"
                           z3="6.3117"
                           zFract="0.37481354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.48293"
                           xFract="0.26480058"
                           y3="1.50639"
                           yFract="0.34051933"
                           z3="0.05119"
                           zFract="0.00303986"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25178"
                           xFract="0.9312458"
                           y3="0.8750"
                           yFract="0.19779455"
                           z3="2.15519"
                           zFract="0.12798365"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.0046"
                           xFract="0.82187239"
                           y3="3.79953"
                           yFract="0.8588836"
                           z3="12.68222"
                           zFract="0.75312005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8404"
                           xFract="0.45194324"
                           y3="0.81095"
                           yFract="0.18331552"
                           z3="14.65304"
                           zFract="0.87015509"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.7410"
                           xFract="0.18292851"
                           y3="0.33503"
                           yFract="0.07573364"
                           z3="8.38052"
                           zFract="0.4976682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54259"
                           xFract="0.00992571"
                           y3="1.02761"
                           yFract="0.23229096"
                           z3="10.59596"
                           zFract="0.62922974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15122"
                           xFract="0.79582459"
                           y3="1.58307"
                           yFract="0.35785342"
                           z3="4.24113"
                           zFract="0.25185496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.8816"
                           xFract="0.53842591"
                           y3="3.2368"
                           yFract="0.73167832"
                           z3="6.45728"
                           zFract="0.38345866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83168"
                           xFract="0.266172"
                           y3="3.79549"
                           yFract="0.85796973"
                           z3="16.79791"
                           zFract="0.99752589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9564"
                           xFract="0.92296118"
                           y3="3.04536"
                           yFract="0.6884038"
                           z3="2.12995"
                           zFract="0.1264848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11494"
                           xFract="0.79676285"
                           y3="1.65421"
                           yFract="0.3739346"
                           z3="12.61842"
                           zFract="0.74933136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52895"
                           xFract="0.44543265"
                           y3="3.02484"
                           yFract="0.68376472"
                           z3="14.72269"
                           zFract="0.87429118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4398"
                           xFract="0.20865065"
                           y3="2.60781"
                           yFract="0.58949494"
                           z3="8.36718"
                           zFract="0.49687602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80419"
                           xFract="0.00714524"
                           y3="3.18816"
                           yFract="0.72068266"
                           z3="10.54205"
                           zFract="0.62602835"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58335"
                           xFract="0.322099"
                           y3="3.86019"
                           yFract="0.87259521"
                           z3="4.36583"
                           zFract="0.25926014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.53242"
                           xFract="0.00394046"
                           y3="0.95704"
                           yFract="0.21633862"
                           z3="6.34793"
                           zFract="0.37696502"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00751"
                           xFract="0.77135551"
                           y3="1.61549"
                           yFract="0.36518192"
                           z3="0.08332"
                           zFract="0.00494787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72333"
                           xFract="0.42359307"
                           y3="0.76289"
                           yFract="0.17245154"
                           z3="2.24336"
                           zFract="0.13321953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61618"
                           xFract="0.30589311"
                           y3="3.77367"
                           yFract="0.85303737"
                           z3="12.50831"
                           zFract="0.74279259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30568"
                           xFract="0.94479947"
                           y3="0.90156"
                           yFract="0.20379844"
                           z3="14.63716"
                           zFract="0.86921207"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.30441"
                           xFract="0.70187386"
                           y3="0.4865"
                           yFract="0.10997398"
                           z3="8.44807"
                           zFract="0.50167959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07092"
                           xFract="0.50747942"
                           y3="0.90304"
                           yFract="0.20413251"
                           z3="10.26684"
                           zFract="0.6096853"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.50566"
                           xFract="0.28652733"
                           y3="1.65925"
                           yFract="0.37507331"
                           z3="4.31746"
                           zFract="0.25638774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70707"
                           xFract="0.03003016"
                           y3="3.22242"
                           yFract="0.72842715"
                           z3="6.32525"
                           zFract="0.3756182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83678"
                           xFract="0.79138702"
                           y3="3.82048"
                           yFract="0.8636193"
                           z3="16.67595"
                           zFract="0.99028343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.4992"
                           xFract="0.44280048"
                           y3="3.05308"
                           yFract="0.69014836"
                           z3="2.11511"
                           zFract="0.12560354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65157"
                           xFract="0.32075506"
                           y3="1.70936"
                           yFract="0.3864007"
                           z3="12.51152"
                           zFract="0.74298321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06701"
                           xFract="0.93516921"
                           y3="2.96179"
                           yFract="0.66951284"
                           z3="14.69136"
                           zFract="0.87243068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05221"
                           xFract="0.70494823"
                           y3="2.68257"
                           yFract="0.60639498"
                           z3="8.3906"
                           zFract="0.49826679"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83495"
                           xFract="0.51736933"
                           y3="3.1313"
                           yFract="0.70783005"
                           z3="10.45498"
                           zFract="0.62085779"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s10s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s10s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.951">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91913"
                           xFract="0.80781003"
                           y3="3.82315"
                           yFract="0.86422287"
                           z3="4.34572"
                           zFract="0.25806593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.19756"
                           xFract="0.53825349"
                           y3="0.95597"
                           yFract="0.21609735"
                           z3="6.31717"
                           zFract="0.37513837"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46844"
                           xFract="0.26122477"
                           y3="1.49985"
                           yFract="0.33904096"
                           z3="0.05013"
                           zFract="0.00297692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25195"
                           xFract="0.93019065"
                           y3="0.86537"
                           yFract="0.19561769"
                           z3="2.14464"
                           zFract="0.12735715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00545"
                           xFract="0.82210774"
                           y3="3.80014"
                           yFract="0.85902149"
                           z3="12.67554"
                           zFract="0.75272337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83734"
                           xFract="0.45149452"
                           y3="0.81228"
                           yFract="0.18361617"
                           z3="14.65023"
                           zFract="0.86998822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.74363"
                           xFract="0.18476916"
                           y3="0.34676"
                           yFract="0.07838521"
                           z3="8.37648"
                           zFract="0.49742829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54254"
                           xFract="0.01208185"
                           y3="1.0466"
                           yFract="0.23658364"
                           z3="10.59607"
                           zFract="0.62923627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1384"
                           xFract="0.79362457"
                           y3="1.58581"
                           yFract="0.35847279"
                           z3="4.24926"
                           zFract="0.25233775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.88831"
                           xFract="0.5404832"
                           y3="3.24338"
                           yFract="0.73316573"
                           z3="6.4533"
                           zFract="0.38322231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83797"
                           xFract="0.2643936"
                           y3="3.79065"
                           yFract="0.85687565"
                           z3="16.79195"
                           zFract="0.99717196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95168"
                           xFract="0.9215229"
                           y3="3.04081"
                           yFract="0.68737527"
                           z3="2.12295"
                           zFract="0.12606911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10509"
                           xFract="0.79421406"
                           y3="1.64872"
                           yFract="0.37269358"
                           z3="12.62323"
                           zFract="0.74961699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52298"
                           xFract="0.444438"
                           y3="3.02638"
                           yFract="0.68411283"
                           z3="14.71287"
                           zFract="0.87370803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.44658"
                           xFract="0.20764888"
                           y3="2.61069"
                           yFract="0.59014596"
                           z3="8.37145"
                           zFract="0.49712959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79403"
                           xFract="0.00861656"
                           y3="3.18358"
                           yFract="0.71964736"
                           z3="10.53917"
                           zFract="0.62585732"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58248"
                           xFract="0.32334418"
                           y3="3.8697"
                           yFract="0.87474494"
                           z3="4.35708"
                           zFract="0.25874053"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.52441"
                           xFract="0.00443819"
                           y3="0.94757"
                           yFract="0.21419793"
                           z3="6.34839"
                           zFract="0.37699234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01899"
                           xFract="0.77284675"
                           y3="1.6088"
                           yFract="0.36366965"
                           z3="0.0903"
                           zFract="0.00536237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71908"
                           xFract="0.42217899"
                           y3="0.75774"
                           yFract="0.17128739"
                           z3="2.24615"
                           zFract="0.13338521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61688"
                           xFract="0.30609967"
                           y3="3.77671"
                           yFract="0.85372456"
                           z3="12.5143"
                           zFract="0.7431483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3068"
                           xFract="0.94534085"
                           y3="0.90441"
                           yFract="0.20444269"
                           z3="14.63297"
                           zFract="0.86896325"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.30565"
                           xFract="0.70357011"
                           y3="0.49936"
                           yFract="0.11288098"
                           z3="8.44384"
                           zFract="0.50142839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07213"
                           xFract="0.50716021"
                           y3="0.89812"
                           yFract="0.20302034"
                           z3="10.28515"
                           zFract="0.61077262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5138"
                           xFract="0.28717145"
                           y3="1.65085"
                           yFract="0.37317449"
                           z3="4.30801"
                           zFract="0.25582656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70556"
                           xFract="0.03081516"
                           y3="3.22675"
                           yFract="0.72940595"
                           z3="6.33246"
                           zFract="0.37604635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84271"
                           xFract="0.79220205"
                           y3="3.81742"
                           yFract="0.86292759"
                           z3="16.67415"
                           zFract="0.99017654"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.49674"
                           xFract="0.44098972"
                           y3="3.04132"
                           yFract="0.68749001"
                           z3="2.11843"
                           zFract="0.1258007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64797"
                           xFract="0.32056571"
                           y3="1.71392"
                           yFract="0.38743149"
                           z3="12.51357"
                           zFract="0.74310495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07866"
                           xFract="0.93804438"
                           y3="2.96705"
                           yFract="0.67070186"
                           z3="14.69412"
                           zFract="0.87259458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0527"
                           xFract="0.70465535"
                           y3="2.67913"
                           yFract="0.60561736"
                           z3="8.3896"
                           zFract="0.49820741"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83058"
                           xFract="0.51769947"
                           y3="3.14179"
                           yFract="0.71020131"
                           z3="10.46448"
                           zFract="0.62142194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.952">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91949"
                           xFract="0.80696952"
                           y3="3.81509"
                           yFract="0.86240091"
                           z3="4.34684"
                           zFract="0.25813244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20298"
                           xFract="0.53904328"
                           y3="0.95357"
                           yFract="0.21555483"
                           z3="6.32332"
                           zFract="0.37550359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45393"
                           xFract="0.25773433"
                           y3="1.4941"
                           yFract="0.33774117"
                           z3="0.04878"
                           zFract="0.00289675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2525"
                           xFract="0.92915225"
                           y3="0.85523"
                           yFract="0.19332554"
                           z3="2.13389"
                           zFract="0.12671877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00559"
                           xFract="0.82232164"
                           y3="3.80179"
                           yFract="0.85939447"
                           z3="12.66817"
                           zFract="0.75228571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83347"
                           xFract="0.45086802"
                           y3="0.81344"
                           yFract="0.18387839"
                           z3="14.64773"
                           zFract="0.86983976"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.74635"
                           xFract="0.18668959"
                           y3="0.35904"
                           yFract="0.0811611"
                           z3="8.37234"
                           zFract="0.49718244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54249"
                           xFract="0.01418486"
                           y3="1.06512"
                           yFract="0.24077009"
                           z3="10.59539"
                           zFract="0.62919589"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12557"
                           xFract="0.79152997"
                           y3="1.5895"
                           yFract="0.35930691"
                           z3="4.25704"
                           zFract="0.25279976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.89426"
                           xFract="0.54231032"
                           y3="3.24924"
                           yFract="0.73449038"
                           z3="6.44824"
                           zFract="0.38292183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84337"
                           xFract="0.26276456"
                           y3="3.78559"
                           yFract="0.85573183"
                           z3="16.78623"
                           zFract="0.99683229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9473"
                           xFract="0.92016475"
                           y3="3.03638"
                           yFract="0.68637387"
                           z3="2.11598"
                           zFract="0.12565521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09562"
                           xFract="0.79163907"
                           y3="1.64234"
                           yFract="0.37125138"
                           z3="12.62729"
                           zFract="0.74985809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51697"
                           xFract="0.44344568"
                           y3="3.02801"
                           yFract="0.68448129"
                           z3="14.70284"
                           zFract="0.8731124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.45388"
                           xFract="0.206534"
                           y3="2.61347"
                           yFract="0.59077438"
                           z3="8.37651"
                           zFract="0.49743007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.78394"
                           xFract="0.01006739"
                           y3="3.17894"
                           yFract="0.71859849"
                           z3="10.53555"
                           zFract="0.62564235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58196"
                           xFract="0.32450615"
                           y3="3.87908"
                           yFract="0.87686529"
                           z3="4.34721"
                           zFract="0.25815441"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.51533"
                           xFract="0.00520868"
                           y3="0.93866"
                           yFract="0.21218383"
                           z3="6.34898"
                           zFract="0.37702738"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03061"
                           xFract="0.7742908"
                           y3="1.60145"
                           yFract="0.36200819"
                           z3="0.09688"
                           zFract="0.00575312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71463"
                           xFract="0.42074949"
                           y3="0.7528"
                           yFract="0.1701707"
                           z3="2.24844"
                           zFract="0.1335212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61723"
                           xFract="0.30648664"
                           y3="3.78074"
                           yFract="0.85463554"
                           z3="12.52102"
                           zFract="0.74354736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3088"
                           xFract="0.94598104"
                           y3="0.90661"
                           yFract="0.20494"
                           z3="14.62925"
                           zFract="0.86874234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.30787"
                           xFract="0.70539039"
                           y3="0.51162"
                           yFract="0.11565235"
                           z3="8.43878"
                           zFract="0.50112791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0725"
                           xFract="0.50673759"
                           y3="0.89374"
                           yFract="0.20203024"
                           z3="10.30622"
                           zFract="0.61202384"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5230"
                           xFract="0.28801177"
                           y3="1.64235"
                           yFract="0.37125307"
                           z3="4.29799"
                           zFract="0.25523153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70422"
                           xFract="0.03153072"
                           y3="3.23076"
                           yFract="0.73031241"
                           z3="6.3400"
                           zFract="0.37649411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84763"
                           xFract="0.79278771"
                           y3="3.81408"
                           yFract="0.86217259"
                           z3="16.6732"
                           zFract="0.99012012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.49392"
                           xFract="0.43908023"
                           y3="3.02931"
                           yFract="0.68477515"
                           z3="2.12173"
                           zFract="0.12599666"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64453"
                           xFract="0.32031838"
                           y3="1.71769"
                           yFract="0.38828369"
                           z3="12.51648"
                           zFract="0.74327776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09066"
                           xFract="0.9411011"
                           y3="2.97331"
                           yFract="0.67211694"
                           z3="14.69733"
                           zFract="0.8727852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05366"
                           xFract="0.70435501"
                           y3="2.67481"
                           yFract="0.60464083"
                           z3="8.38914"
                           zFract="0.49818009"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8259"
                           xFract="0.51804579"
                           y3="3.15296"
                           yFract="0.71272629"
                           z3="10.47438"
                           zFract="0.62200984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.953">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92014"
                           xFract="0.80617674"
                           y3="3.80695"
                           yFract="0.86056087"
                           z3="4.34699"
                           zFract="0.25814135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20674"
                           xFract="0.53957026"
                           y3="0.95172"
                           yFract="0.21513664"
                           z3="6.33011"
                           zFract="0.3759068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43957"
                           xFract="0.25436819"
                           y3="1.48919"
                           yFract="0.33663126"
                           z3="0.0471"
                           zFract="0.00279698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25334"
                           xFract="0.92811071"
                           y3="0.84456"
                           yFract="0.19091359"
                           z3="2.1231"
                           zFract="0.12607802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00506"
                           xFract="0.82252418"
                           y3="3.8045"
                           yFract="0.86000706"
                           z3="12.66014"
                           zFract="0.75180885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8288"
                           xFract="0.45007247"
                           y3="0.81449"
                           yFract="0.18411574"
                           z3="14.64559"
                           zFract="0.86971267"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.74919"
                           xFract="0.18869002"
                           y3="0.37182"
                           yFract="0.08405002"
                           z3="8.36824"
                           zFract="0.49693897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54241"
                           xFract="0.01622254"
                           y3="1.08301"
                           yFract="0.24481412"
                           z3="10.5939"
                           zFract="0.6291074"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11296"
                           xFract="0.78958582"
                           y3="1.59414"
                           yFract="0.36035578"
                           z3="4.26438"
                           zFract="0.25323564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.89935"
                           xFract="0.54387528"
                           y3="3.25427"
                           yFract="0.73562741"
                           z3="6.44221"
                           zFract="0.38256374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84779"
                           xFract="0.2613059"
                           y3="3.78034"
                           yFract="0.85454507"
                           z3="16.78081"
                           zFract="0.99651043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94329"
                           xFract="0.91888582"
                           y3="3.03201"
                           yFract="0.68538603"
                           z3="2.10909"
                           zFract="0.12524605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08657"
                           xFract="0.78905361"
                           y3="1.63514"
                           yFract="0.36962382"
                           z3="12.63059"
                           zFract="0.75005406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51105"
                           xFract="0.44248455"
                           y3="3.02976"
                           yFract="0.68487688"
                           z3="14.69266"
                           zFract="0.87250788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4616"
                           xFract="0.20533352"
                           y3="2.61622"
                           yFract="0.59139601"
                           z3="8.3823"
                           zFract="0.49777391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.77406"
                           xFract="0.01148163"
                           y3="3.17434"
                           yFract="0.71755866"
                           z3="10.53123"
                           zFract="0.62538581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58184"
                           xFract="0.32555252"
                           y3="3.88813"
                           yFract="0.87891104"
                           z3="4.33634"
                           zFract="0.25750891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.50516"
                           xFract="0.0062728"
                           y3="0.93046"
                           yFract="0.21033022"
                           z3="6.34958"
                           zFract="0.37706301"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04221"
                           xFract="0.77565295"
                           y3="1.59341"
                           yFract="0.36019075"
                           z3="0.10295"
                           zFract="0.00611358"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71003"
                           xFract="0.41931662"
                           y3="0.74809"
                           yFract="0.169106"
                           z3="2.25014"
                           zFract="0.13362215"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61732"
                           xFract="0.30703189"
                           y3="3.78572"
                           yFract="0.85576127"
                           z3="12.52844"
                           zFract="0.74398799"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31166"
                           xFract="0.9467082"
                           y3="0.90809"
                           yFract="0.20527455"
                           z3="14.62603"
                           zFract="0.86855113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.31101"
                           xFract="0.7073128"
                           y3="0.52319"
                           yFract="0.11826775"
                           z3="8.43308"
                           zFract="0.50078942"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07206"
                           xFract="0.50622083"
                           y3="0.88993"
                           yFract="0.20116899"
                           z3="10.32987"
                           zFract="0.61342827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.53308"
                           xFract="0.28901759"
                           y3="1.63379"
                           yFract="0.36931809"
                           z3="4.28747"
                           zFract="0.25460681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70295"
                           xFract="0.03219075"
                           y3="3.2344"
                           yFract="0.73113523"
                           z3="6.34776"
                           zFract="0.37695493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8514"
                           xFract="0.79310416"
                           y3="3.81035"
                           yFract="0.86132942"
                           z3="16.67305"
                           zFract="0.99011122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.49071"
                           xFract="0.43707066"
                           y3="3.01709"
                           yFract="0.68201282"
                           z3="2.12498"
                           zFract="0.12618966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64124"
                           xFract="0.32000774"
                           y3="1.72064"
                           yFract="0.38895054"
                           z3="12.52027"
                           zFract="0.74350282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10288"
                           xFract="0.94430826"
                           y3="2.98052"
                           yFract="0.67374676"
                           z3="14.70092"
                           zFract="0.87299839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05503"
                           xFract="0.70404791"
                           y3="2.66972"
                           yFract="0.60349024"
                           z3="8.38929"
                           zFract="0.498189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82107"
                           xFract="0.51843846"
                           y3="3.1648"
                           yFract="0.71540272"
                           z3="10.48458"
                           zFract="0.62261555"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s10;s8s15;s1s10;s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s2s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.954">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92107"
                           xFract="0.80543878"
                           y3="3.79881"
                           yFract="0.85872082"
                           z3="4.34609"
                           zFract="0.2580879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20881"
                           xFract="0.53983195"
                           y3="0.95045"
                           yFract="0.21484956"
                           z3="6.33748"
                           zFract="0.37634446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42554"
                           xFract="0.25116838"
                           y3="1.48518"
                           yFract="0.3357248"
                           z3="0.04506"
                           zFract="0.00267584"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25443"
                           xFract="0.92705709"
                           y3="0.83335"
                           yFract="0.18837957"
                           z3="2.1124"
                           zFract="0.12544261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00391"
                           xFract="0.82272289"
                           y3="3.80825"
                           yFract="0.86085475"
                           z3="12.65149"
                           zFract="0.75129518"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82337"
                           xFract="0.44912589"
                           y3="0.81552"
                           yFract="0.18434857"
                           z3="14.6439"
                           zFract="0.86961232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.75219"
                           xFract="0.19077377"
                           y3="0.38506"
                           yFract="0.08704292"
                           z3="8.36433"
                           zFract="0.49670678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54226"
                           xFract="0.01818915"
                           y3="1.10015"
                           yFract="0.24868861"
                           z3="10.59157"
                           zFract="0.62896904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10079"
                           xFract="0.78783743"
                           y3="1.59975"
                           yFract="0.36162392"
                           z3="4.27118"
                           zFract="0.25363945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90348"
                           xFract="0.5451438"
                           y3="3.25834"
                           yFract="0.73654744"
                           z3="6.43529"
                           zFract="0.3821528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85112"
                           xFract="0.26004593"
                           y3="3.77496"
                           yFract="0.85332892"
                           z3="16.77573"
                           zFract="0.99620876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93966"
                           xFract="0.91768692"
                           y3="3.02769"
                           yFract="0.68440949"
                           z3="2.10232"
                           zFract="0.12484402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07801"
                           xFract="0.78648384"
                           y3="1.62723"
                           yFract="0.36783576"
                           z3="12.63313"
                           zFract="0.75020489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50535"
                           xFract="0.44158344"
                           y3="3.03166"
                           yFract="0.68530637"
                           z3="14.68242"
                           zFract="0.87189979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.46958"
                           xFract="0.20409004"
                           y3="2.61904"
                           yFract="0.59203347"
                           z3="8.38877"
                           zFract="0.49815812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76453"
                           xFract="0.01284318"
                           y3="3.16988"
                           yFract="0.71655048"
                           z3="10.52624"
                           zFract="0.62508949"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58212"
                           xFract="0.3264652"
                           y3="3.89669"
                           yFract="0.88084603"
                           z3="4.3246"
                           zFract="0.25681174"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.49392"
                           xFract="0.00764585"
                           y3="0.92314"
                           yFract="0.20867554"
                           z3="6.35011"
                           zFract="0.37709448"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05361"
                           xFract="0.77689457"
                           y3="1.58465"
                           yFract="0.35821055"
                           z3="0.10843"
                           zFract="0.006439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70533"
                           xFract="0.41788565"
                           y3="0.74357"
                           yFract="0.16808426"
                           z3="2.25112"
                           zFract="0.13368035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61721"
                           xFract="0.30771801"
                           y3="3.7916"
                           yFract="0.85709044"
                           z3="12.53652"
                           zFract="0.74446781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31533"
                           xFract="0.94750578"
                           y3="0.90879"
                           yFract="0.20543279"
                           z3="14.62331"
                           zFract="0.8683896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.3150"
                           xFract="0.70931457"
                           y3="0.53399"
                           yFract="0.12070909"
                           z3="8.42699"
                           zFract="0.50042777"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07082"
                           xFract="0.5056164"
                           y3="0.88673"
                           yFract="0.20044563"
                           z3="10.35585"
                           zFract="0.61497106"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.54386"
                           xFract="0.29015818"
                           y3="1.62521"
                           yFract="0.36737858"
                           z3="4.27655"
                           zFract="0.25395834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70166"
                           xFract="0.03280723"
                           y3="3.23762"
                           yFract="0.73186311"
                           z3="6.35563"
                           zFract="0.37742228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85393"
                           xFract="0.79312248"
                           y3="3.80613"
                           yFract="0.86037549"
                           z3="16.67368"
                           zFract="0.99014863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.48709"
                           xFract="0.43496161"
                           y3="3.0047"
                           yFract="0.67921207"
                           z3="2.12813"
                           zFract="0.12637672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63806"
                           xFract="0.31962369"
                           y3="1.72275"
                           yFract="0.3894275"
                           z3="12.52494"
                           zFract="0.74378015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11517"
                           xFract="0.9476331"
                           y3="2.98865"
                           yFract="0.67558455"
                           z3="14.70479"
                           zFract="0.8732282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05671"
                           xFract="0.70372577"
                           y3="2.66396"
                           yFract="0.60218819"
                           z3="8.39011"
                           zFract="0.4982377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8162"
                           xFract="0.51890016"
                           y3="3.17732"
                           yFract="0.71823286"
                           z3="10.49501"
                           zFract="0.62323493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s2s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.955">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92229"
                           xFract="0.80477002"
                           y3="3.79078"
                           yFract="0.85690564"
                           z3="4.34408"
                           zFract="0.25796854"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.2092"
                           xFract="0.53983144"
                           y3="0.94977"
                           yFract="0.21469585"
                           z3="6.34537"
                           zFract="0.376813"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41203"
                           xFract="0.24817774"
                           y3="1.48212"
                           yFract="0.33503308"
                           z3="0.04262"
                           zFract="0.00253094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25568"
                           xFract="0.92597262"
                           y3="0.82159"
                           yFract="0.18572123"
                           z3="2.10196"
                           zFract="0.12482264"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="2.00219"
                           xFract="0.82292418"
                           y3="3.81301"
                           yFract="0.86193075"
                           z3="12.64226"
                           zFract="0.75074707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81725"
                           xFract="0.44804987"
                           y3="0.8166"
                           yFract="0.1845927"
                           z3="14.64273"
                           zFract="0.86954284"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.75537"
                           xFract="0.19293796"
                           y3="0.3987"
                           yFract="0.09012624"
                           z3="8.36077"
                           zFract="0.49649537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54199"
                           xFract="0.02007528"
                           y3="1.11637"
                           yFract="0.25235514"
                           z3="10.58838"
                           zFract="0.6287796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08926"
                           xFract="0.78632397"
                           y3="1.60633"
                           yFract="0.36311132"
                           z3="4.27738"
                           zFract="0.25400763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90657"
                           xFract="0.54608666"
                           y3="3.26133"
                           yFract="0.73722333"
                           z3="6.42761"
                           zFract="0.38169674"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85327"
                           xFract="0.25900905"
                           y3="3.76951"
                           yFract="0.85209695"
                           z3="16.77106"
                           zFract="0.99593143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93644"
                           xFract="0.91656829"
                           y3="3.02337"
                           yFract="0.68343296"
                           z3="2.0957"
                           zFract="0.1244509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0700"
                           xFract="0.78395166"
                           y3="1.6187"
                           yFract="0.36590756"
                           z3="12.63492"
                           zFract="0.75031119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5000"
                           xFract="0.44077232"
                           y3="3.03375"
                           yFract="0.68577882"
                           z3="14.6722"
                           zFract="0.87129288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4777"
                           xFract="0.20283612"
                           y3="2.62201"
                           yFract="0.59270484"
                           z3="8.39587"
                           zFract="0.49857975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75551"
                           xFract="0.01413201"
                           y3="3.16566"
                           yFract="0.71559655"
                           z3="10.52065"
                           zFract="0.62475753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58281"
                           xFract="0.32722302"
                           y3="3.90459"
                           yFract="0.88263182"
                           z3="4.31214"
                           zFract="0.25607182"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.48167"
                           xFract="0.00933078"
                           y3="0.91683"
                           yFract="0.20724917"
                           z3="6.35044"
                           zFract="0.37711408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06464"
                           xFract="0.77798238"
                           y3="1.57517"
                           yFract="0.3560676"
                           z3="0.1132"
                           zFract="0.00672226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70059"
                           xFract="0.41646946"
                           y3="0.73925"
                           yFract="0.16710772"
                           z3="2.25126"
                           zFract="0.13368866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61699"
                           xFract="0.30852287"
                           y3="3.79834"
                           yFract="0.85861402"
                           z3="12.54522"
                           zFract="0.74498445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31978"
                           xFract="0.94836563"
                           y3="0.90869"
                           yFract="0.20541018"
                           z3="14.62113"
                           zFract="0.86826014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.31977"
                           xFract="0.71137071"
                           y3="0.54392"
                           yFract="0.12295376"
                           z3="8.42074"
                           zFract="0.50005663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06881"
                           xFract="0.50493244"
                           y3="0.88416"
                           yFract="0.19986468"
                           z3="10.38393"
                           zFract="0.61663856"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.55513"
                           xFract="0.29139921"
                           y3="1.61667"
                           yFract="0.36544812"
                           z3="4.26532"
                           zFract="0.25329146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70027"
                           xFract="0.03339129"
                           y3="3.24038"
                           yFract="0.73248701"
                           z3="6.36352"
                           zFract="0.37789082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85511"
                           xFract="0.7928087"
                           y3="3.80131"
                           yFract="0.85928593"
                           z3="16.67504"
                           zFract="0.99022939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.48303"
                           xFract="0.4327506"
                           y3="2.99217"
                           yFract="0.67637966"
                           z3="2.13115"
                           zFract="0.12655606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63497"
                           xFract="0.31916119"
                           y3="1.72401"
                           yFract="0.38971233"
                           z3="12.53046"
                           zFract="0.74410795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12738"
                           xFract="0.95103609"
                           y3="2.99761"
                           yFract="0.67760995"
                           z3="14.70885"
                           zFract="0.8734693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05861"
                           xFract="0.70338454"
                           y3="2.65765"
                           yFract="0.60076181"
                           z3="8.39166"
                           zFract="0.49832974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81143"
                           xFract="0.51945264"
                           y3="3.19047"
                           yFract="0.72120542"
                           z3="10.50555"
                           zFract="0.62386083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s2s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.956">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92376"
                           xFract="0.80417507"
                           y3="3.78297"
                           yFract="0.85514019"
                           z3="4.34089"
                           zFract="0.2577791"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20794"
                           xFract="0.53957912"
                           y3="0.94972"
                           yFract="0.21468454"
                           z3="6.35368"
                           zFract="0.37730648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.39924"
                           xFract="0.24543882"
                           y3="1.48004"
                           yFract="0.33456289"
                           z3="0.03975"
                           zFract="0.00236051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25706"
                           xFract="0.92484917"
                           y3="0.80926"
                           yFract="0.18293403"
                           z3="2.09194"
                           zFract="0.12422762"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99995"
                           xFract="0.82313556"
                           y3="3.81876"
                           yFract="0.86323053"
                           z3="12.63252"
                           zFract="0.75016867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8105"
                           xFract="0.44686635"
                           y3="0.81782"
                           yFract="0.18486848"
                           z3="14.64215"
                           zFract="0.86950839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.75878"
                           xFract="0.19518561"
                           y3="0.41268"
                           yFract="0.09328642"
                           z3="8.3577"
                           zFract="0.49631306"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54153"
                           xFract="0.02187766"
                           y3="1.13152"
                           yFract="0.2557798"
                           z3="10.58433"
                           zFract="0.6285391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0786"
                           xFract="0.7850848"
                           y3="1.61383"
                           yFract="0.36480669"
                           z3="4.28292"
                           zFract="0.25433662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90854"
                           xFract="0.54668029"
                           y3="3.26317"
                           yFract="0.73763926"
                           z3="6.41927"
                           zFract="0.38120147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85417"
                           xFract="0.25821574"
                           y3="3.76405"
                           yFract="0.85086272"
                           z3="16.76687"
                           zFract="0.99568262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93365"
                           xFract="0.91553045"
                           y3="3.01902"
                           yFract="0.68244964"
                           z3="2.08928"
                           zFract="0.12406965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06262"
                           xFract="0.78149195"
                           y3="1.60972"
                           yFract="0.36387763"
                           z3="12.63602"
                           zFract="0.75037651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49516"
                           xFract="0.44008477"
                           y3="3.03605"
                           yFract="0.68629873"
                           z3="14.66208"
                           zFract="0.87069192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4858"
                           xFract="0.2016155"
                           y3="2.62524"
                           yFract="0.59343498"
                           z3="8.40351"
                           zFract="0.49903344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74716"
                           xFract="0.01533376"
                           y3="3.16183"
                           yFract="0.71473078"
                           z3="10.51455"
                           zFract="0.62439529"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58393"
                           xFract="0.32780172"
                           y3="3.91165"
                           yFract="0.88422773"
                           z3="4.2991"
                           zFract="0.25529745"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.46848"
                           xFract="0.01132858"
                           y3="0.91166"
                           yFract="0.20608049"
                           z3="6.35048"
                           zFract="0.37711645"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07511"
                           xFract="0.77888257"
                           y3="1.5650"
                           yFract="0.35376868"
                           z3="0.11719"
                           zFract="0.0069592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69588"
                           xFract="0.41507949"
                           y3="0.73511"
                           yFract="0.16617187"
                           z3="2.25042"
                           zFract="0.13363878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61676"
                           xFract="0.30941558"
                           y3="3.80584"
                           yFract="0.86030939"
                           z3="12.55448"
                           zFract="0.74553435"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32494"
                           xFract="0.9492684"
                           y3="0.90774"
                           yFract="0.20519544"
                           z3="14.61947"
                           zFract="0.86816157"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.32523"
                           xFract="0.71345003"
                           y3="0.55286"
                           yFract="0.12497465"
                           z3="8.41459"
                           zFract="0.49969141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06605"
                           xFract="0.5041819"
                           y3="0.8823"
                           yFract="0.19944423"
                           z3="10.41381"
                           zFract="0.61841295"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.5667"
                           xFract="0.29270802"
                           y3="1.60821"
                           yFract="0.36353574"
                           z3="4.25389"
                           zFract="0.2526127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.69871"
                           xFract="0.03394986"
                           y3="3.24262"
                           yFract="0.73299336"
                           z3="6.3713"
                           zFract="0.37835283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85487"
                           xFract="0.79213555"
                           y3="3.79577"
                           yFract="0.85803361"
                           z3="16.67709"
                           zFract="0.99035113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.47851"
                           xFract="0.4304405"
                           y3="2.97956"
                           yFract="0.67352917"
                           z3="2.13399"
                           zFract="0.12672471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63194"
                           xFract="0.31861323"
                           y3="1.72441"
                           yFract="0.38980275"
                           z3="12.53682"
                           zFract="0.74448563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13936"
                           xFract="0.95447883"
                           y3="3.00732"
                           yFract="0.6798049"
                           z3="14.71298"
                           zFract="0.87371456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06062"
                           xFract="0.70301624"
                           y3="2.65091"
                           yFract="0.59923824"
                           z3="8.39397"
                           zFract="0.49846692"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80689"
                           xFract="0.52011796"
                           y3="3.20422"
                           yFract="0.7243136"
                           z3="10.51611"
                           zFract="0.62448793"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s15;s3s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21;s5s6s13s14s22s27;s2s7s10s15s23s24;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.957">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92547"
                           xFract="0.80366666"
                           y3="3.77551"
                           yFract="0.85345386"
                           z3="4.33649"
                           zFract="0.25751781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20507"
                           xFract="0.53908057"
                           y3="0.95028"
                           yFract="0.21481113"
                           z3="6.36229"
                           zFract="0.37781778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38737"
                           xFract="0.24299302"
                           y3="1.47896"
                           yFract="0.33431876"
                           z3="0.03641"
                           zFract="0.00216217"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25849"
                           xFract="0.92366883"
                           y3="0.79634"
                           yFract="0.18001347"
                           z3="2.08248"
                           zFract="0.12366584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99727"
                           xFract="0.82336366"
                           y3="3.82542"
                           yFract="0.86473602"
                           z3="12.62233"
                           zFract="0.74956355"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8032"
                           xFract="0.44560229"
                           y3="0.81928"
                           yFract="0.18519851"
                           z3="14.64224"
                           zFract="0.86951374"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.76243"
                           xFract="0.19750737"
                           y3="0.4269"
                           yFract="0.09650085"
                           z3="8.35531"
                           zFract="0.49617113"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54084"
                           xFract="0.02358605"
                           y3="1.14544"
                           yFract="0.25892641"
                           z3="10.57943"
                           zFract="0.62824812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06901"
                           xFract="0.78415344"
                           y3="1.6222"
                           yFract="0.36669873"
                           z3="4.28776"
                           zFract="0.25462403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90935"
                           xFract="0.5469078"
                           y3="3.26378"
                           yFract="0.73777715"
                           z3="6.4104"
                           zFract="0.38067474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85378"
                           xFract="0.25767949"
                           y3="3.75863"
                           yFract="0.84963753"
                           z3="16.76322"
                           zFract="0.99546586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93132"
                           xFract="0.91457361"
                           y3="3.01459"
                           yFract="0.68144824"
                           z3="2.0831"
                           zFract="0.12370266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05597"
                           xFract="0.77914124"
                           y3="1.60044"
                           yFract="0.36177988"
                           z3="12.63648"
                           zFract="0.75040383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49095"
                           xFract="0.43954656"
                           y3="3.03858"
                           yFract="0.68687063"
                           z3="14.65217"
                           zFract="0.87010342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.49372"
                           xFract="0.20046967"
                           y3="2.62882"
                           yFract="0.59424423"
                           z3="8.41163"
                           zFract="0.49951564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73965"
                           xFract="0.01642758"
                           y3="3.1585"
                           yFract="0.71397804"
                           z3="10.50803"
                           zFract="0.62400811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58544"
                           xFract="0.32819331"
                           y3="3.91773"
                           yFract="0.88560211"
                           z3="4.28566"
                           zFract="0.25449933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.45445"
                           xFract="0.01363097"
                           y3="0.90773"
                           yFract="0.20519212"
                           z3="6.35009"
                           zFract="0.37709329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0848"
                           xFract="0.77955208"
                           y3="1.55414"
                           yFract="0.35131378"
                           z3="0.12027"
                           zFract="0.00714211"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69127"
                           xFract="0.41373056"
                           y3="0.73116"
                           yFract="0.16527898"
                           z3="2.24846"
                           zFract="0.13352239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61662"
                           xFract="0.31036414"
                           y3="3.81399"
                           yFract="0.8621517"
                           z3="12.56423"
                           zFract="0.74611334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33073"
                           xFract="0.9501973"
                           y3="0.90593"
                           yFract="0.20478629"
                           z3="14.61836"
                           zFract="0.86809565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.3313"
                           xFract="0.71552444"
                           y3="0.5607"
                           yFract="0.12674688"
                           z3="8.40874"
                           zFract="0.49934402"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06255"
                           xFract="0.50337014"
                           y3="0.88118"
                           yFract="0.19919105"
                           z3="10.44521"
                           zFract="0.62027761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.57838"
                           xFract="0.29405418"
                           y3="1.59989"
                           yFract="0.36165501"
                           z3="4.24238"
                           zFract="0.25192919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.69693"
                           xFract="0.0344882"
                           y3="3.2443"
                           yFract="0.73337313"
                           z3="6.37889"
                           zFract="0.37880355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85316"
                           xFract="0.79108535"
                           y3="3.78944"
                           yFract="0.85660272"
                           z3="16.67979"
                           zFract="0.99051146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.47351"
                           xFract="0.42803304"
                           y3="2.96692"
                           yFract="0.6706719"
                           z3="2.1366"
                           zFract="0.1268797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62891"
                           xFract="0.31797033"
                           y3="1.72397"
                           yFract="0.38970328"
                           z3="12.54396"
                           zFract="0.74490963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15093"
                           xFract="0.95791251"
                           y3="3.01766"
                           yFract="0.68214226"
                           z3="14.71707"
                           zFract="0.87395744"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06263"
                           xFract="0.70261629"
                           y3="2.64389"
                           yFract="0.59765137"
                           z3="8.39707"
                           zFract="0.49865101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80268"
                           xFract="0.52090892"
                           y3="3.21851"
                           yFract="0.72754385"
                           z3="10.5266"
                           zFract="0.62511087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s15;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.958">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9274"
                           xFract="0.8032567"
                           y3="3.76854"
                           yFract="0.85187829"
                           z3="4.33085"
                           zFract="0.25718289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.20068"
                           xFract="0.5383568"
                           y3="0.95148"
                           yFract="0.21508239"
                           z3="6.37107"
                           zFract="0.37833917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.37661"
                           xFract="0.24087868"
                           y3="1.47889"
                           yFract="0.33430293"
                           z3="0.03259"
                           zFract="0.00193532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25991"
                           xFract="0.92242211"
                           y3="0.78285"
                           yFract="0.17696406"
                           z3="2.07375"
                           zFract="0.12314742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99423"
                           xFract="0.82361848"
                           y3="3.83294"
                           yFract="0.86643592"
                           z3="12.61174"
                           zFract="0.74893467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79544"
                           xFract="0.44428434"
                           y3="0.82106"
                           yFract="0.18560088"
                           z3="14.64307"
                           zFract="0.86956303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.76634"
                           xFract="0.19989924"
                           y3="0.44129"
                           yFract="0.0997537"
                           z3="8.35375"
                           zFract="0.4960785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53983"
                           xFract="0.02520224"
                           y3="1.15799"
                           yFract="0.26176334"
                           z3="10.5737"
                           zFract="0.62790785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0607"
                           xFract="0.78356194"
                           y3="1.63136"
                           yFract="0.36876934"
                           z3="4.2919"
                           zFract="0.25486988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90895"
                           xFract="0.54675603"
                           y3="3.26313"
                           yFract="0.73763022"
                           z3="6.40111"
                           zFract="0.38012306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85205"
                           xFract="0.25741913"
                           y3="3.75333"
                           yFract="0.84843946"
                           z3="16.76018"
                           zFract="0.99528534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92946"
                           xFract="0.91369523"
                           y3="3.01004"
                           yFract="0.68041971"
                           z3="2.07719"
                           zFract="0.1233517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05013"
                           xFract="0.77693554"
                           y3="1.59104"
                           yFract="0.35965501"
                           z3="12.63639"
                           zFract="0.75039849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48752"
                           xFract="0.43919042"
                           y3="3.04137"
                           yFract="0.68750131"
                           z3="14.64256"
                           zFract="0.86953274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.50131"
                           xFract="0.19943591"
                           y3="2.63282"
                           yFract="0.59514843"
                           z3="8.42013"
                           zFract="0.5000204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73314"
                           xFract="0.01740023"
                           y3="3.15583"
                           yFract="0.71337449"
                           z3="10.50121"
                           zFract="0.62360311"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58733"
                           xFract="0.32838279"
                           y3="3.92268"
                           yFract="0.88672106"
                           z3="4.27197"
                           zFract="0.25368636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.43971"
                           xFract="0.01622155"
                           y3="0.90512"
                           yFract="0.20460214"
                           z3="6.34918"
                           zFract="0.37703925"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09354"
                           xFract="0.77996214"
                           y3="1.54263"
                           yFract="0.34871195"
                           z3="0.12237"
                           zFract="0.00726681"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68684"
                           xFract="0.41243496"
                           y3="0.72737"
                           yFract="0.16442225"
                           z3="2.24522"
                           zFract="0.13332998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61667"
                           xFract="0.31133428"
                           y3="3.82266"
                           yFract="0.86411155"
                           z3="12.57439"
                           zFract="0.74671668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33707"
                           xFract="0.9511378"
                           y3="0.90327"
                           yFract="0.204185"
                           z3="14.6178"
                           zFract="0.8680624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.33792"
                           xFract="0.71756975"
                           y3="0.56733"
                           yFract="0.12824559"
                           z3="8.40342"
                           zFract="0.4990281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05833"
                           xFract="0.50250897"
                           y3="0.88087"
                           yFract="0.19912098"
                           z3="10.47779"
                           zFract="0.62221234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.58994"
                           xFract="0.29540059"
                           y3="1.59178"
                           yFract="0.35982175"
                           z3="4.2309"
                           zFract="0.25124746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.69489"
                           xFract="0.03500737"
                           y3="3.24536"
                           yFract="0.73361274"
                           z3="6.38619"
                           zFract="0.37923705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84995"
                           xFract="0.78964316"
                           y3="3.78224"
                           yFract="0.85497516"
                           z3="16.68312"
                           zFract="0.99070921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.46804"
                           xFract="0.42553696"
                           y3="2.95431"
                           yFract="0.66782141"
                           z3="2.13894"
                           zFract="0.12701866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62584"
                           xFract="0.31722579"
                           y3="1.7227"
                           yFract="0.3894162"
                           z3="12.55184"
                           zFract="0.74537757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16192"
                           xFract="0.96129028"
                           y3="3.02851"
                           yFract="0.6845949"
                           z3="14.72101"
                           zFract="0.87419141"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06455"
                           xFract="0.70218177"
                           y3="2.63672"
                           yFract="0.59603059"
                           z3="8.40095"
                           zFract="0.49888142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79891"
                           xFract="0.52184027"
                           y3="3.23328"
                           yFract="0.73088261"
                           z3="10.53689"
                           zFract="0.62572193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.959">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92948"
                           xFract="0.80294618"
                           y3="3.76219"
                           yFract="0.85044288"
                           z3="4.32396"
                           zFract="0.25677373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.19485"
                           xFract="0.53742232"
                           y3="0.95331"
                           yFract="0.21549606"
                           z3="6.37988"
                           zFract="0.37886234"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.36716"
                           xFract="0.23913269"
                           y3="1.47981"
                           yFract="0.3345109"
                           z3="0.02824"
                           zFract="0.001677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26128"
                           xFract="0.92110117"
                           y3="0.76879"
                           yFract="0.1737858"
                           z3="2.06586"
                           zFract="0.12267888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.99092"
                           xFract="0.82390861"
                           y3="3.84124"
                           yFract="0.86831213"
                           z3="12.60085"
                           zFract="0.74828798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78735"
                           xFract="0.44295038"
                           y3="0.82327"
                           yFract="0.18610045"
                           z3="14.64472"
                           zFract="0.86966101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.77054"
                           xFract="0.20235354"
                           y3="0.45573"
                           yFract="0.10301786"
                           z3="8.35318"
                           zFract="0.49604465"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53845"
                           xFract="0.02671793"
                           y3="1.16901"
                           yFract="0.26425441"
                           z3="10.56719"
                           zFract="0.62752126"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05386"
                           xFract="0.78333621"
                           y3="1.64121"
                           yFract="0.37099593"
                           z3="4.29531"
                           zFract="0.25507238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90733"
                           xFract="0.54622301"
                           y3="3.26122"
                           yFract="0.73719846"
                           z3="6.39152"
                           zFract="0.37955357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84899"
                           xFract="0.25743835"
                           y3="3.7482"
                           yFract="0.84727983"
                           z3="16.75783"
                           zFract="0.99514578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9281"
                           xFract="0.91289664"
                           y3="3.00533"
                           yFract="0.67935502"
                           z3="2.07156"
                           zFract="0.12301737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04522"
                           xFract="0.77492207"
                           y3="1.58173"
                           yFract="0.35755049"
                           z3="12.63585"
                           zFract="0.75036642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48499"
                           xFract="0.43904439"
                           y3="3.04446"
                           yFract="0.68819981"
                           z3="14.63338"
                           zFract="0.8689876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.50841"
                           xFract="0.19855573"
                           y3="2.63733"
                           yFract="0.59616792"
                           z3="8.42894"
                           zFract="0.50054357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72779"
                           xFract="0.01823282"
                           y3="3.15393"
                           yFract="0.71294499"
                           z3="10.49422"
                           zFract="0.62318801"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58954"
                           xFract="0.32836721"
                           y3="3.92637"
                           yFract="0.88755518"
                           z3="4.2582"
                           zFract="0.25286865"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.42441"
                           xFract="0.01907773"
                           y3="0.90389"
                           yFract="0.2043241"
                           z3="6.34765"
                           zFract="0.3769484"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10113"
                           xFract="0.78008152"
                           y3="1.53054"
                           yFract="0.34597901"
                           z3="0.12337"
                           zFract="0.0073262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68267"
                           xFract="0.41120947"
                           y3="0.72375"
                           yFract="0.16360394"
                           z3="2.24057"
                           zFract="0.13305385"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61701"
                           xFract="0.3122906"
                           y3="3.83171"
                           yFract="0.8661573"
                           z3="12.58487"
                           zFract="0.74733903"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34385"
                           xFract="0.9520695"
                           y3="0.89977"
                           yFract="0.20339382"
                           z3="14.6178"
                           zFract="0.8680624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.34504"
                           xFract="0.71956263"
                           y3="0.57263"
                           yFract="0.12944366"
                           z3="8.39879"
                           zFract="0.49875315"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05338"
                           xFract="0.50160323"
                           y3="0.88143"
                           yFract="0.19924756"
                           z3="10.51123"
                           zFract="0.62419813"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6012"
                           xFract="0.29671652"
                           y3="1.58392"
                           yFract="0.358045"
                           z3="4.21957"
                           zFract="0.25057464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.69255"
                           xFract="0.0355118"
                           y3="3.24577"
                           yFract="0.73370542"
                           z3="6.39313"
                           zFract="0.37964918"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84525"
                           xFract="0.78780191"
                           y3="3.77409"
                           yFract="0.85313285"
                           z3="16.68701"
                           zFract="0.99094022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.46209"
                           xFract="0.42295708"
                           y3="2.94179"
                           yFract="0.66499126"
                           z3="2.14096"
                           zFract="0.12713862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62268"
                           xFract="0.31637773"
                           y3="1.72067"
                           yFract="0.38895732"
                           z3="12.56036"
                           zFract="0.74588352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17219"
                           xFract="0.96456893"
                           y3="3.03973"
                           yFract="0.68713118"
                           z3="14.72467"
                           zFract="0.87440876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06627"
                           xFract="0.70170809"
                           y3="2.62955"
                           yFract="0.59440982"
                           z3="8.40561"
                           zFract="0.49915815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79566"
                           xFract="0.52291523"
                           y3="3.24842"
                           yFract="0.734305"
                           z3="10.54691"
                           zFract="0.62631695"/>
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                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s24s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.960">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93168"
                           xFract="0.80274619"
                           y3="3.75661"
                           yFract="0.84918152"
                           z3="4.31582"
                           zFract="0.25629035"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.18773"
                           xFract="0.53630426"
                           y3="0.95575"
                           yFract="0.21604762"
                           z3="6.38856"
                           zFract="0.37937779"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35919"
                           xFract="0.2377838"
                           y3="1.48168"
                           yFract="0.33493361"
                           z3="0.02336"
                           zFract="0.00138721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26253"
                           xFract="0.91969119"
                           y3="0.75415"
                           yFract="0.17047643"
                           z3="2.05894"
                           zFract="0.12226795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9874"
                           xFract="0.82423674"
                           y3="3.85024"
                           yFract="0.87034658"
                           z3="12.58974"
                           zFract="0.74762822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77903"
                           xFract="0.44162905"
                           y3="0.82599"
                           yFract="0.1867153"
                           z3="14.64726"
                           zFract="0.86981185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.77502"
                           xFract="0.20485812"
                           y3="0.47013"
                           yFract="0.10627298"
                           z3="8.35374"
                           zFract="0.4960779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53664"
                           xFract="0.02813357"
                           y3="1.1784"
                           yFract="0.26637701"
                           z3="10.55994"
                           zFract="0.62709073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04866"
                           xFract="0.78349256"
                           y3="1.6516"
                           yFract="0.37334459"
                           z3="4.29802"
                           zFract="0.25523331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.9045"
                           xFract="0.54531297"
                           y3="3.25807"
                           yFract="0.73648641"
                           z3="6.3817"
                           zFract="0.37897042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.8446"
                           xFract="0.25774394"
                           y3="3.7433"
                           yFract="0.84617218"
                           z3="16.75624"
                           zFract="0.99505136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92725"
                           xFract="0.91217415"
                           y3="3.00041"
                           yFract="0.67824285"
                           z3="2.06623"
                           zFract="0.12270086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04135"
                           xFract="0.7731461"
                           y3="1.57272"
                           yFract="0.35551378"
                           z3="12.6350"
                           zFract="0.75031594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48349"
                           xFract="0.43913276"
                           y3="3.04784"
                           yFract="0.68896385"
                           z3="14.62472"
                           zFract="0.86847333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.51487"
                           xFract="0.19786525"
                           y3="2.64241"
                           yFract="0.59731625"
                           z3="8.43794"
                           zFract="0.50107803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72372"
                           xFract="0.01891882"
                           y3="3.15295"
                           yFract="0.71272347"
                           z3="10.48718"
                           zFract="0.62276995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59202"
                           xFract="0.3281462"
                           y3="3.92871"
                           yFract="0.88808414"
                           z3="4.24451"
                           zFract="0.25205568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.40873"
                           xFract="0.02216766"
                           y3="0.90407"
                           yFract="0.20436479"
                           z3="6.34543"
                           zFract="0.37681656"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10738"
                           xFract="0.77987981"
                           y3="1.51793"
                           yFract="0.34312852"
                           z3="0.12322"
                           zFract="0.00731729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67882"
                           xFract="0.41006471"
                           y3="0.72029"
                           yFract="0.16282181"
                           z3="2.23436"
                           zFract="0.13268508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.61776"
                           xFract="0.31319039"
                           y3="3.84097"
                           yFract="0.86825052"
                           z3="12.59559"
                           zFract="0.74797562"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35095"
                           xFract="0.95297116"
                           y3="0.89545"
                           yFract="0.20241729"
                           z3="14.61836"
                           zFract="0.86809565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.35259"
                           xFract="0.72147467"
                           y3="0.57647"
                           yFract="0.13031169"
                           z3="8.39498"
                           zFract="0.4985269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04769"
                           xFract="0.50065661"
                           y3="0.88291"
                           yFract="0.19958212"
                           z3="10.5452"
                           zFract="0.62621541"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.61197"
                           xFract="0.29797383"
                           y3="1.57639"
                           yFract="0.35634284"
                           z3="4.20851"
                           zFract="0.24991786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.68992"
                           xFract="0.03599501"
                           y3="3.24549"
                           yFract="0.73364213"
                           z3="6.39961"
                           zFract="0.38003399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83909"
                           xFract="0.78556408"
                           y3="3.76496"
                           yFract="0.85106902"
                           z3="16.69144"
                           zFract="0.99120329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.45566"
                           xFract="0.42030133"
                           y3="2.92943"
                           yFract="0.66219729"
                           z3="2.1426"
                           zFract="0.12723601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61938"
                           xFract="0.31542089"
                           y3="1.71792"
                           yFract="0.38833568"
                           z3="12.56944"
                           zFract="0.74642273"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18155"
                           xFract="0.96769317"
                           y3="3.05116"
                           yFract="0.68971494"
                           z3="14.72797"
                           zFract="0.87460472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0677"
                           xFract="0.70119686"
                           y3="2.62255"
                           yFract="0.59282747"
                           z3="8.41102"
                           zFract="0.49947941"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79298"
                           xFract="0.52413569"
                           y3="3.26386"
                           yFract="0.73779521"
                           z3="10.55652"
                           zFract="0.62688763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.961">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93394"
                           xFract="0.80265966"
                           y3="3.75193"
                           yFract="0.84812361"
                           z3="4.30647"
                           zFract="0.25573511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.17945"
                           xFract="0.53502805"
                           y3="0.9588"
                           yFract="0.21673707"
                           z3="6.39696"
                           zFract="0.37987662"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35283"
                           xFract="0.23685068"
                           y3="1.48444"
                           yFract="0.3355575"
                           z3="0.01795"
                           zFract="0.00106594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26362"
                           xFract="0.91819224"
                           y3="0.7390"
                           yFract="0.16705177"
                           z3="2.05307"
                           zFract="0.12191936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98378"
                           xFract="0.82461085"
                           y3="3.85982"
                           yFract="0.87251214"
                           z3="12.57851"
                           zFract="0.74696134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77061"
                           xFract="0.44035595"
                           y3="0.82931"
                           yFract="0.18746578"
                           z3="14.65077"
                           zFract="0.87002028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.77977"
                           xFract="0.20739635"
                           y3="0.48436"
                           yFract="0.10948967"
                           z3="8.35557"
                           zFract="0.49618657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.53434"
                           xFract="0.02944847"
                           y3="1.18605"
                           yFract="0.2681063"
                           z3="10.55203"
                           zFract="0.626621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04524"
                           xFract="0.78404372"
                           y3="1.6624"
                           yFract="0.37578593"
                           z3="4.30005"
                           zFract="0.25535386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.90051"
                           xFract="0.54404247"
                           y3="3.25374"
                           yFract="0.73550761"
                           z3="6.37177"
                           zFract="0.37838074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83894"
                           xFract="0.25832866"
                           y3="3.73867"
                           yFract="0.84512557"
                           z3="16.75547"
                           zFract="0.99500564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92693"
                           xFract="0.91152604"
                           y3="2.99523"
                           yFract="0.67707191"
                           z3="2.06121"
                           zFract="0.12240275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03865"
                           xFract="0.77165908"
                           y3="1.56424"
                           yFract="0.35359687"
                           z3="12.6340"
                           zFract="0.75025656"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48313"
                           xFract="0.43947935"
                           y3="3.05153"
                           yFract="0.68979798"
                           z3="14.61671"
                           zFract="0.86799767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52055"
                           xFract="0.19739868"
                           y3="2.64812"
                           yFract="0.59860699"
                           z3="8.44702"
                           zFract="0.50161723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72107"
                           xFract="0.01944212"
                           y3="3.15299"
                           yFract="0.71273251"
                           z3="10.48024"
                           zFract="0.62235783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59472"
                           xFract="0.32771822"
                           y3="3.9296"
                           yFract="0.88828532"
                           z3="4.23106"
                           zFract="0.25125697"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.39288"
                           xFract="0.02544799"
                           y3="0.90564"
                           yFract="0.20471969"
                           z3="6.34244"
                           zFract="0.37663901"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11214"
                           xFract="0.77933554"
                           y3="1.50487"
                           yFract="0.34017631"
                           z3="0.12183"
                           zFract="0.00723474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67537"
                           xFract="0.4090152"
                           y3="0.71698"
                           yFract="0.16207358"
                           z3="2.22648"
                           zFract="0.13221713"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.6190"
                           xFract="0.31399877"
                           y3="3.85027"
                           yFract="0.87035279"
                           z3="12.60645"
                           zFract="0.74862053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35825"
                           xFract="0.95382382"
                           y3="0.89035"
                           yFract="0.20126444"
                           z3="14.61948"
                           zFract="0.86816216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36054"
                           xFract="0.72329209"
                           y3="0.57878"
                           yFract="0.13083387"
                           z3="8.39211"
                           zFract="0.49835646"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.04124"
                           xFract="0.49967197"
                           y3="0.88537"
                           yFract="0.2001382"
                           z3="10.57933"
                           zFract="0.62824218"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.62206"
                           xFract="0.29913871"
                           y3="1.56922"
                           yFract="0.35472207"
                           z3="4.19783"
                           zFract="0.24928364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6870"
                           xFract="0.03645475"
                           y3="3.2445"
                           yFract="0.73341834"
                           z3="6.40559"
                           zFract="0.3803891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.83154"
                           xFract="0.78293998"
                           y3="3.75482"
                           yFract="0.84877687"
                           z3="16.69636"
                           zFract="0.99149545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.44876"
                           xFract="0.41757842"
                           y3="2.91729"
                           yFract="0.65945304"
                           z3="2.14381"
                           zFract="0.12730786"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61588"
                           xFract="0.31435256"
                           y3="1.71453"
                           yFract="0.38756937"
                           z3="12.57897"
                           zFract="0.74698866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18987"
                           xFract="0.97062059"
                           y3="3.06265"
                           yFract="0.69231225"
                           z3="14.73081"
                           zFract="0.87477337"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06877"
                           xFract="0.70064793"
                           y3="2.61584"
                           yFract="0.59131067"
                           z3="8.41716"
                           zFract="0.49984403"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79091"
                           xFract="0.52549478"
                           y3="3.27947"
                           yFract="0.74132385"
                           z3="10.56565"
                           zFract="0.62742981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.962">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93617"
                           xFract="0.80268593"
                           y3="3.7483"
                           yFract="0.84730305"
                           z3="4.29595"
                           zFract="0.25511039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.1702"
                           xFract="0.53362864"
                           y3="0.96244"
                           yFract="0.21755989"
                           z3="6.40492"
                           zFract="0.38034931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34821"
                           xFract="0.23634975"
                           y3="1.48801"
                           yFract="0.3363645"
                           z3="0.01201"
                           zFract="0.0007132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26452"
                           xFract="0.91659959"
                           y3="0.72335"
                           yFract="0.16351409"
                           z3="2.04834"
                           zFract="0.12163848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.98014"
                           xFract="0.82503756"
                           y3="3.8699"
                           yFract="0.87479072"
                           z3="12.56726"
                           zFract="0.74629327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76225"
                           xFract="0.43917259"
                           y3="0.83332"
                           yFract="0.18837224"
                           z3="14.65529"
                           zFract="0.8702887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.78477"
                           xFract="0.20995075"
                           y3="0.4983"
                           yFract="0.11264081"
                           z3="8.35878"
                           zFract="0.4963772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5315"
                           xFract="0.03066451"
                           y3="1.19189"
                           yFract="0.26942643"
                           z3="10.54353"
                           zFract="0.62611624"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04373"
                           xFract="0.78499365"
                           y3="1.67342"
                           yFract="0.378277"
                           z3="4.30144"
                           zFract="0.25543641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.89539"
                           xFract="0.54242642"
                           y3="3.24831"
                           yFract="0.73428016"
                           z3="6.36178"
                           zFract="0.37778749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.83208"
                           xFract="0.25918447"
                           y3="3.73436"
                           yFract="0.8441513"
                           z3="16.75558"
                           zFract="0.99501217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92715"
                           xFract="0.91094747"
                           y3="2.98973"
                           yFract="0.67582864"
                           z3="2.0565"
                           zFract="0.12212305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03725"
                           xFract="0.77051359"
                           y3="1.55653"
                           yFract="0.35185403"
                           z3="12.63302"
                           zFract="0.75019836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48401"
                           xFract="0.44010598"
                           y3="3.05555"
                           yFract="0.6907067"
                           z3="14.60944"
                           zFract="0.86756595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52531"
                           xFract="0.19718907"
                           y3="2.65451"
                           yFract="0.60005145"
                           z3="8.45609"
                           zFract="0.50215585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.71994"
                           xFract="0.01979557"
                           y3="3.15416"
                           yFract="0.71299699"
                           z3="10.47354"
                           zFract="0.62195995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59755"
                           xFract="0.32709752"
                           y3="3.92901"
                           yFract="0.88815195"
                           z3="4.21799"
                           zFract="0.25048082"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.37704"
                           xFract="0.02888006"
                           y3="0.90857"
                           yFract="0.20538202"
                           z3="6.33865"
                           zFract="0.37641394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11528"
                           xFract="0.77843231"
                           y3="1.49144"
                           yFract="0.33714046"
                           z3="0.11917"
                           zFract="0.00707678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6724"
                           xFract="0.40807549"
                           y3="0.71381"
                           yFract="0.16135701"
                           z3="2.21683"
                           zFract="0.13164408"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62084"
                           xFract="0.31467048"
                           y3="3.8594"
                           yFract="0.87241662"
                           z3="12.61738"
                           zFract="0.7492696"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36562"
                           xFract="0.95460993"
                           y3="0.88454"
                           yFract="0.19995109"
                           z3="14.62118"
                           zFract="0.86826311"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.36884"
                           xFract="0.7249938"
                           y3="0.57946"
                           yFract="0.13098758"
                           z3="8.39023"
                           zFract="0.49824482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.03402"
                           xFract="0.49864961"
                           y3="0.88883"
                           yFract="0.20092033"
                           z3="10.61326"
                           zFract="0.63025708"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63133"
                           xFract="0.30019166"
                           y3="1.56248"
                           yFract="0.3531985"
                           z3="4.18761"
                           zFract="0.24867673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.68382"
                           xFract="0.03688062"
                           y3="3.24276"
                           yFract="0.73302501"
                           z3="6.41099"
                           zFract="0.38070977"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82269"
                           xFract="0.77994497"
                           y3="3.74365"
                           yFract="0.84625189"
                           z3="16.70173"
                           zFract="0.99181435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.44143"
                           xFract="0.41480412"
                           y3="2.90544"
                           yFract="0.65677435"
                           z3="2.14454"
                           zFract="0.12735121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61215"
                           xFract="0.31317704"
                           y3="1.71059"
                           yFract="0.38667873"
                           z3="12.58885"
                           zFract="0.74757537"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19701"
                           xFract="0.97330457"
                           y3="3.07403"
                           yFract="0.6948847"
                           z3="14.73313"
                           zFract="0.87491114"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0694"
                           xFract="0.70006372"
                           y3="2.60958"
                           yFract="0.5898956"
                           z3="8.42398"
                           zFract="0.50024903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78947"
                           xFract="0.52698511"
                           y3="3.29515"
                           yFract="0.74486831"
                           z3="10.57418"
                           zFract="0.62793635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.963">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93829"
                           xFract="0.80282178"
                           y3="3.74583"
                           yFract="0.8467447"
                           z3="4.28432"
                           zFract="0.25441975"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.16016"
                           xFract="0.53213674"
                           y3="0.96663"
                           yFract="0.21850703"
                           z3="6.41229"
                           zFract="0.38078697"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34542"
                           xFract="0.23628844"
                           y3="1.4923"
                           yFract="0.33733425"
                           z3="0.00556"
                           zFract="0.00033017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26519"
                           xFract="0.91491444"
                           y3="0.70728"
                           yFract="0.15988147"
                           z3="2.04478"
                           zFract="0.12142707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97657"
                           xFract="0.82552092"
                           y3="3.88036"
                           yFract="0.8771552"
                           z3="12.55614"
                           zFract="0.74563292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75409"
                           xFract="0.43811541"
                           y3="0.8381"
                           yFract="0.18945276"
                           z3="14.66087"
                           zFract="0.87062006"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.78997"
                           xFract="0.21249795"
                           y3="0.51183"
                           yFract="0.11569926"
                           z3="8.36345"
                           zFract="0.49665452"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.52812"
                           xFract="0.03177942"
                           y3="1.1959"
                           yFract="0.27033289"
                           z3="10.53453"
                           zFract="0.62558178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04423"
                           xFract="0.78634272"
                           y3="1.68449"
                           yFract="0.38077937"
                           z3="4.30222"
                           zFract="0.25548273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.88924"
                           xFract="0.54049572"
                           y3="3.24188"
                           yFract="0.73282666"
                           z3="6.3518"
                           zFract="0.37719484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82411"
                           xFract="0.26029488"
                           y3="3.73038"
                           yFract="0.84325162"
                           z3="16.75661"
                           zFract="0.99507334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92791"
                           xFract="0.91043166"
                           y3="2.98385"
                           yFract="0.67449946"
                           z3="2.05208"
                           zFract="0.12186057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03727"
                           xFract="0.76975798"
                           y3="1.54981"
                           yFract="0.35033497"
                           z3="12.63227"
                           zFract="0.75015382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48618"
                           xFract="0.44102132"
                           y3="3.05989"
                           yFract="0.69168776"
                           z3="14.60303"
                           zFract="0.86718529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52905"
                           xFract="0.19725939"
                           y3="2.66161"
                           yFract="0.6016564"
                           z3="8.46501"
                           zFract="0.50268555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72041"
                           xFract="0.01997143"
                           y3="3.15653"
                           yFract="0.71353273"
                           z3="10.46725"
                           zFract="0.62158643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60046"
                           xFract="0.32628937"
                           y3="3.9269"
                           yFract="0.88767499"
                           z3="4.20542"
                           zFract="0.24973436"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.36144"
                           xFract="0.03241209"
                           y3="0.9128"
                           yFract="0.20633822"
                           z3="6.33403"
                           zFract="0.37613959"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11669"
                           xFract="0.7771599"
                           y3="1.47774"
                           yFract="0.33404358"
                           z3="0.11519"
                           zFract="0.00684043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66996"
                           xFract="0.40725423"
                           y3="0.71077"
                           yFract="0.16066981"
                           z3="2.20534"
                           zFract="0.13096175"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62334"
                           xFract="0.3151723"
                           y3="3.86817"
                           yFract="0.87439908"
                           z3="12.6283"
                           zFract="0.74991807"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37292"
                           xFract="0.95530774"
                           y3="0.87807"
                           yFract="0.19848855"
                           z3="14.62345"
                           zFract="0.86839791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.37745"
                           xFract="0.72656631"
                           y3="0.57846"
                           yFract="0.13076154"
                           z3="8.38937"
                           zFract="0.49819375"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0260"
                           xFract="0.49759045"
                           y3="0.89335"
                           yFract="0.20194207"
                           z3="10.64659"
                           zFract="0.63223634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.63964"
                           xFract="0.30110979"
                           y3="1.55621"
                           yFract="0.35178116"
                           z3="4.17796"
                           zFract="0.24810368"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.68043"
                           xFract="0.03726509"
                           y3="3.24029"
                           yFract="0.73246667"
                           z3="6.41577"
                           zFract="0.38099363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81266"
                           xFract="0.77660594"
                           y3="3.73148"
                           yFract="0.84350086"
                           z3="16.70749"
                           zFract="0.9921564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.43367"
                           xFract="0.41198294"
                           y3="2.89392"
                           yFract="0.65417025"
                           z3="2.14473"
                           zFract="0.12736249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60814"
                           xFract="0.31189471"
                           y3="1.70619"
                           yFract="0.38568411"
                           z3="12.59897"
                           zFract="0.74817634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20286"
                           xFract="0.97570777"
                           y3="3.08516"
                           yFract="0.69740063"
                           z3="14.73487"
                           zFract="0.87501447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06955"
                           xFract="0.69944885"
                           y3="2.60388"
                           yFract="0.58860712"
                           z3="8.43145"
                           zFract="0.50069263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78862"
                           xFract="0.52858417"
                           y3="3.31077"
                           yFract="0.74839921"
                           z3="10.58201"
                           zFract="0.62840133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s3s4s9s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s11s14;s3s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.964">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94024"
                           xFract="0.80306902"
                           y3="3.74464"
                           yFract="0.84647571"
                           z3="4.27167"
                           zFract="0.25366855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.14954"
                           xFract="0.53058893"
                           y3="0.97133"
                           yFract="0.21956947"
                           z3="6.41892"
                           zFract="0.38118069"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.3445"
                           xFract="0.2366599"
                           y3="1.49718"
                           yFract="0.33843738"
                           z3="16.8382"
                           zFract="0.99991847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26557"
                           xFract="0.9131307"
                           y3="0.69084"
                           yFract="0.15616521"
                           z3="2.04241"
                           zFract="0.12128633"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.97317"
                           xFract="0.82606808"
                           y3="3.89109"
                           yFract="0.87958071"
                           z3="12.54525"
                           zFract="0.74498623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74628"
                           xFract="0.4372183"
                           y3="0.84369"
                           yFract="0.19071638"
                           z3="14.66756"
                           zFract="0.87101734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.79535"
                           xFract="0.21501824"
                           y3="0.52481"
                           yFract="0.11863339"
                           z3="8.36965"
                           zFract="0.4970227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.52417"
                           xFract="0.03280135"
                           y3="1.1981"
                           yFract="0.2708302"
                           z3="10.52514"
                           zFract="0.62502417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04682"
                           xFract="0.78808399"
                           y3="1.69541"
                           yFract="0.38324783"
                           z3="4.30244"
                           zFract="0.25549579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.88216"
                           xFract="0.53828575"
                           y3="3.23459"
                           yFract="0.73117875"
                           z3="6.34188"
                           zFract="0.37660575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81518"
                           xFract="0.2616339"
                           y3="3.72676"
                           yFract="0.84243333"
                           z3="16.75858"
                           zFract="0.99519032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92922"
                           xFract="0.90997493"
                           y3="2.97754"
                           yFract="0.67307309"
                           z3="2.04794"
                           zFract="0.12161472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03885"
                           xFract="0.76944904"
                           y3="1.54434"
                           yFract="0.34909848"
                           z3="12.63197"
                           zFract="0.75013601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.48969"
                           xFract="0.44223628"
                           y3="3.06456"
                           yFract="0.69274341"
                           z3="14.59757"
                           zFract="0.86686106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53167"
                           xFract="0.19762921"
                           y3="2.66942"
                           yFract="0.60342185"
                           z3="8.47368"
                           zFract="0.50320041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72251"
                           xFract="0.01996835"
                           y3="3.16014"
                           yFract="0.71434876"
                           z3="10.46149"
                           zFract="0.62124438"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60336"
                           xFract="0.3253125"
                           y3="3.92328"
                           yFract="0.88685669"
                           z3="4.19345"
                           zFract="0.24902354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.3463"
                           xFract="0.03599083"
                           y3="0.91824"
                           yFract="0.20756793"
                           z3="6.3286"
                           zFract="0.37581713"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11633"
                           xFract="0.7755195"
                           y3="1.46385"
                           yFract="0.33090375"
                           z3="0.10991"
                           zFract="0.00652689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66812"
                           xFract="0.40656173"
                           y3="0.70783"
                           yFract="0.16000523"
                           z3="2.1920"
                           zFract="0.13016957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.62659"
                           xFract="0.31546513"
                           y3="3.87639"
                           yFract="0.87625721"
                           z3="12.63915"
                           zFract="0.75056238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38003"
                           xFract="0.95590167"
                           y3="0.87101"
                           yFract="0.19689264"
                           z3="14.6263"
                           zFract="0.86856716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.38633"
                           xFract="0.72799953"
                           y3="0.57576"
                           yFract="0.1301512"
                           z3="8.38952"
                           zFract="0.49820266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01715"
                           xFract="0.49648861"
                           y3="0.89893"
                           yFract="0.20320343"
                           z3="10.67893"
                           zFract="0.63415682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.64689"
                           xFract="0.3018792"
                           y3="1.55046"
                           yFract="0.35048138"
                           z3="4.16895"
                           zFract="0.24756863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6769"
                           xFract="0.03759333"
                           y3="3.23708"
                           yFract="0.73174105"
                           z3="6.4199"
                           zFract="0.38123889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8016"
                           xFract="0.7729545"
                           y3="3.71833"
                           yFract="0.8405283"
                           z3="16.71361"
                           zFract="0.99251983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.42552"
                           xFract="0.40913061"
                           y3="2.8828"
                           yFract="0.65165658"
                           z3="2.14435"
                           zFract="0.12733993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60379"
                           xFract="0.31050739"
                           y3="1.70145"
                           yFract="0.38461264"
                           z3="12.60922"
                           zFract="0.74878502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20733"
                           xFract="0.9777922"
                           y3="3.09586"
                           yFract="0.69981937"
                           z3="14.73599"
                           zFract="0.87508098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06918"
                           xFract="0.69881129"
                           y3="2.59888"
                           yFract="0.58747687"
                           z3="8.4395"
                           zFract="0.50117067"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78833"
                           xFract="0.5302725"
                           y3="3.32621"
                           yFract="0.75188942"
                           z3="10.58904"
                           zFract="0.6288188"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s4s12s19;s5s14s16;s6s13;s2s7;s7s8s13s23;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s6s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.965">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94191"
                           xFract="0.80341403"
                           y3="3.7448"
                           yFract="0.84651187"
                           z3="4.25809"
                           zFract="0.25286211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13858"
                           xFract="0.52902769"
                           y3="0.9765"
                           yFract="0.22073814"
                           z3="6.42472"
                           zFract="0.38152512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34545"
                           xFract="0.23744943"
                           y3="1.50252"
                           yFract="0.33964448"
                           z3="16.83083"
                           zFract="0.99948081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26564"
                           xFract="0.91125688"
                           y3="0.67414"
                           yFract="0.15239018"
                           z3="2.0412"
                           zFract="0.12121448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96999"
                           xFract="0.82667752"
                           y3="3.90199"
                           yFract="0.88204465"
                           z3="12.53473"
                           zFract="0.74436151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73899"
                           xFract="0.43652244"
                           y3="0.85016"
                           yFract="0.19217892"
                           z3="14.67538"
                           zFract="0.87148172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.80084"
                           xFract="0.21748432"
                           y3="0.53712"
                           yFract="0.12141607"
                           z3="8.37738"
                           zFract="0.49748174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51968"
                           xFract="0.03372893"
                           y3="1.19853"
                           yFract="0.2709274"
                           z3="10.51546"
                           zFract="0.62444933"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05154"
                           xFract="0.7902038"
                           y3="1.70599"
                           yFract="0.38563944"
                           z3="4.30214"
                           zFract="0.25547798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.87424"
                           xFract="0.53582883"
                           y3="3.22657"
                           yFract="0.72936583"
                           z3="6.33205"
                           zFract="0.37602201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.80541"
                           xFract="0.26317693"
                           y3="3.72349"
                           yFract="0.84169415"
                           z3="16.76149"
                           zFract="0.99536313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93108"
                           xFract="0.90957161"
                           y3="2.97075"
                           yFract="0.67153821"
                           z3="2.04407"
                           zFract="0.12138491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04209"
                           xFract="0.76962782"
                           y3="1.54031"
                           yFract="0.3481875"
                           z3="12.63234"
                           zFract="0.75015798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.49455"
                           xFract="0.4437517"
                           y3="3.06955"
                           yFract="0.6938714"
                           z3="14.59314"
                           zFract="0.86659799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.5331"
                           xFract="0.19831337"
                           y3="2.67795"
                           yFract="0.60535005"
                           z3="8.48196"
                           zFract="0.50369211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.72624"
                           xFract="0.01978971"
                           y3="3.16502"
                           yFract="0.71545189"
                           z3="10.45643"
                           zFract="0.6209439"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60618"
                           xFract="0.32418514"
                           y3="3.91819"
                           yFract="0.88570609"
                           z3="4.18218"
                           zFract="0.24835428"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.33183"
                           xFract="0.03956273"
                           y3="0.92478"
                           yFract="0.2090463"
                           z3="6.32238"
                           zFract="0.37544776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11419"
                           xFract="0.77352274"
                           y3="1.44989"
                           yFract="0.32774809"
                           z3="0.1033"
                           zFract="0.00613436"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66691"
                           xFract="0.40600612"
                           y3="0.70501"
                           yFract="0.15936777"
                           z3="2.17682"
                           zFract="0.12926812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63061"
                           xFract="0.31552585"
                           y3="3.88389"
                           yFract="0.87795258"
                           z3="12.64986"
                           zFract="0.75119839"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38679"
                           xFract="0.9563717"
                           y3="0.86346"
                           yFract="0.19518596"
                           z3="14.62972"
                           zFract="0.86877025"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.39543"
                           xFract="0.72928368"
                           y3="0.57136"
                           yFract="0.12915659"
                           z3="8.39062"
                           zFract="0.49826798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00744"
                           xFract="0.49533822"
                           y3="0.90557"
                           yFract="0.2047044"
                           z3="10.70986"
                           zFract="0.63599356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65302"
                           xFract="0.30249037"
                           y3="1.54525"
                           yFract="0.34930366"
                           z3="4.16062"
                           zFract="0.24707396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6733"
                           xFract="0.03785616"
                           y3="3.23317"
                           yFract="0.7308572"
                           z3="6.42336"
                           zFract="0.38144435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.78967"
                           xFract="0.7690265"
                           y3="3.70424"
                           yFract="0.83734326"
                           z3="16.72004"
                           zFract="0.99290167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.41703"
                           xFract="0.40626146"
                           y3="2.87212"
                           yFract="0.64924236"
                           z3="2.14334"
                           zFract="0.12727995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59909"
                           xFract="0.30902556"
                           y3="1.69648"
                           yFract="0.38348917"
                           z3="12.61949"
                           zFract="0.7493949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21037"
                           xFract="0.97953227"
                           y3="3.10599"
                           yFract="0.70210925"
                           z3="14.7365"
                           zFract="0.87511127"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06831"
                           xFract="0.69816514"
                           y3="2.59467"
                           yFract="0.5865252"
                           z3="8.44806"
                           zFract="0.50167899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78852"
                           xFract="0.5320209"
                           y3="3.34135"
                           yFract="0.75531181"
                           z3="10.59518"
                           zFract="0.62918342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s4s12s19;s5s14s16;s6s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.966">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94323"
                           xFract="0.80384876"
                           y3="3.74636"
                           yFract="0.84686451"
                           z3="4.24372"
                           zFract="0.25200877"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.1275"
                           xFract="0.5274893"
                           y3="0.98208"
                           yFract="0.2219995"
                           z3="6.42959"
                           zFract="0.38181432"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.34823"
                           xFract="0.23863338"
                           y3="1.50818"
                           yFract="0.34092393"
                           z3="16.82309"
                           zFract="0.99902118"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26534"
                           xFract="0.90929029"
                           y3="0.65726"
                           yFract="0.14857446"
                           z3="2.04112"
                           zFract="0.12120972"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96713"
                           xFract="0.82735413"
                           y3="3.91293"
                           yFract="0.88451764"
                           z3="12.52471"
                           zFract="0.74376649"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73239"
                           xFract="0.43606113"
                           y3="0.85751"
                           yFract="0.19384038"
                           z3="14.68433"
                           zFract="0.87201321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.80638"
                           xFract="0.21986752"
                           y3="0.54861"
                           yFract="0.12401338"
                           z3="8.38665"
                           zFract="0.49803223"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51469"
                           xFract="0.03456678"
                           y3="1.1973"
                           yFract="0.27064936"
                           z3="10.50562"
                           zFract="0.62386499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05838"
                           xFract="0.79267761"
                           y3="1.71603"
                           yFract="0.38790898"
                           z3="4.30138"
                           zFract="0.25543284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.86564"
                           xFract="0.53317663"
                           y3="3.2180"
                           yFract="0.72742858"
                           z3="6.32234"
                           zFract="0.37544539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7950"
                           xFract="0.26488481"
                           y3="3.72057"
                           yFract="0.84103408"
                           z3="16.76532"
                           zFract="0.99559057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93349"
                           xFract="0.90921606"
                           y3="2.96343"
                           yFract="0.66988353"
                           z3="2.04045"
                           zFract="0.12116994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04708"
                           xFract="0.77033682"
                           y3="1.53794"
                           yFract="0.34765177"
                           z3="12.63359"
                           zFract="0.75023221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50076"
                           xFract="0.44556869"
                           y3="3.07487"
                           yFract="0.69507399"
                           z3="14.5898"
                           zFract="0.86639965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53328"
                           xFract="0.19932023"
                           y3="2.68717"
                           yFract="0.60743423"
                           z3="8.48975"
                           zFract="0.50415471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73159"
                           xFract="0.01943408"
                           y3="3.17114"
                           yFract="0.71683531"
                           z3="10.45219"
                           zFract="0.62069211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60888"
                           xFract="0.32292304"
                           y3="3.9117"
                           yFract="0.88423903"
                           z3="4.17167"
                           zFract="0.24773015"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.31826"
                           xFract="0.04306581"
                           y3="0.93227"
                           yFract="0.21073942"
                           z3="6.31542"
                           zFract="0.37503445"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11031"
                           xFract="0.77118873"
                           y3="1.43596"
                           yFract="0.32459922"
                           z3="0.09542"
                           zFract="0.00566641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66637"
                           xFract="0.40559185"
                           y3="0.70228"
                           yFract="0.15875065"
                           z3="2.15987"
                           zFract="0.12826157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63545"
                           xFract="0.31532431"
                           y3="3.89049"
                           yFract="0.87944451"
                           z3="12.66039"
                           zFract="0.7518237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39309"
                           xFract="0.95670534"
                           y3="0.8555"
                           yFract="0.19338661"
                           z3="14.63372"
                           zFract="0.86900779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.40469"
                           xFract="0.7304104"
                           y3="0.56529"
                           yFract="0.12778447"
                           z3="8.3926"
                           zFract="0.49838556"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99688"
                           xFract="0.49413898"
                           y3="0.91325"
                           yFract="0.20644046"
                           z3="10.73899"
                           zFract="0.63772342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.65802"
                           xFract="0.30294476"
                           y3="1.54061"
                           yFract="0.34825479"
                           z3="4.15301"
                           zFract="0.24662205"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66971"
                           xFract="0.03804017"
                           y3="3.22858"
                           yFract="0.72981963"
                           z3="6.42615"
                           zFract="0.38161003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.77706"
                           xFract="0.76486931"
                           y3="3.6893"
                           yFract="0.83396607"
                           z3="16.72672"
                           zFract="0.99329835"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.40823"
                           xFract="0.40338588"
                           y3="2.86192"
                           yFract="0.64693665"
                           z3="2.14167"
                           zFract="0.12718078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59401"
                           xFract="0.3074603"
                           y3="1.69143"
                           yFract="0.38234761"
                           z3="12.62971"
                           zFract="0.7500018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21195"
                           xFract="0.98090741"
                           y3="3.11542"
                           yFract="0.7042409"
                           z3="14.7364"
                           zFract="0.87510533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06694"
                           xFract="0.69752283"
                           y3="2.59136"
                           yFract="0.58577697"
                           z3="8.45706"
                           zFract="0.50221345"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78908"
                           xFract="0.53379426"
                           y3="3.35607"
                           yFract="0.75863926"
                           z3="10.60032"
                           zFract="0.62948865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s4s12s19;s5s14s16;s6s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.967">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94413"
                           xFract="0.80436289"
                           y3="3.74935"
                           yFract="0.8475404"
                           z3="4.22869"
                           zFract="0.25111623"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.11656"
                           xFract="0.52601787"
                           y3="0.98801"
                           yFract="0.22333997"
                           z3="6.43347"
                           zFract="0.38204472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35275"
                           xFract="0.24017491"
                           y3="1.51399"
                           yFract="0.34223728"
                           z3="16.81504"
                           zFract="0.99854314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26467"
                           xFract="0.90724787"
                           y3="0.64035"
                           yFract="0.14475196"
                           z3="2.04209"
                           zFract="0.12126733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96464"
                           xFract="0.82809413"
                           y3="3.92379"
                           yFract="0.88697254"
                           z3="12.51533"
                           zFract="0.74320947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72662"
                           xFract="0.4358629"
                           y3="0.86575"
                           yFract="0.19570303"
                           z3="14.69438"
                           zFract="0.87261002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81191"
                           xFract="0.22214251"
                           y3="0.55916"
                           yFract="0.12639821"
                           z3="8.39737"
                           zFract="0.49866882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50928"
                           xFract="0.03531279"
                           y3="1.19453"
                           yFract="0.2700232"
                           z3="10.49574"
                           zFract="0.62327828"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06729"
                           xFract="0.79547413"
                           y3="1.72534"
                           yFract="0.39001351"
                           z3="4.30021"
                           zFract="0.25536336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.85647"
                           xFract="0.53036763"
                           y3="3.20903"
                           yFract="0.72540091"
                           z3="6.31278"
                           zFract="0.37487768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78414"
                           xFract="0.26671695"
                           y3="3.71797"
                           yFract="0.84044635"
                           z3="16.77003"
                           zFract="0.99587027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93643"
                           xFract="0.9089021"
                           y3="2.95556"
                           yFract="0.66810452"
                           z3="2.03703"
                           zFract="0.12096684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05388"
                           xFract="0.77160586"
                           y3="1.53739"
                           yFract="0.34752744"
                           z3="12.63591"
                           zFract="0.75036998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.50826"
                           xFract="0.44767213"
                           y3="3.08049"
                           yFract="0.69634439"
                           z3="14.58763"
                           zFract="0.86627078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.53218"
                           xFract="0.20065113"
                           y3="2.69704"
                           yFract="0.60966535"
                           z3="8.49695"
                           zFract="0.50458227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.73847"
                           xFract="0.01891456"
                           y3="3.17846"
                           yFract="0.71848999"
                           z3="10.4489"
                           zFract="0.62049673"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61139"
                           xFract="0.32155234"
                           y3="3.90392"
                           yFract="0.88248036"
                           z3="4.16197"
                           zFract="0.24715413"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.30579"
                           xFract="0.04644398"
                           y3="0.94056"
                           yFract="0.21261337"
                           z3="6.30783"
                           zFract="0.37458373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1048"
                           xFract="0.76855258"
                           y3="1.42218"
                           yFract="0.32148425"
                           z3="0.08631"
                           zFract="0.00512543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66649"
                           xFract="0.40531583"
                           y3="0.69963"
                           yFract="0.15815162"
                           z3="2.14126"
                           zFract="0.12715643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64108"
                           xFract="0.31485397"
                           y3="3.89608"
                           yFract="0.88070812"
                           z3="12.67068"
                           zFract="0.75243476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3988"
                           xFract="0.95688957"
                           y3="0.84724"
                           yFract="0.19151944"
                           z3="14.63829"
                           zFract="0.86927917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.41403"
                           xFract="0.73137307"
                           y3="0.55763"
                           yFract="0.12605293"
                           z3="8.39536"
                           zFract="0.49854946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98547"
                           xFract="0.49288636"
                           y3="0.92193"
                           yFract="0.20840257"
                           z3="10.76593"
                           zFract="0.63932322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66191"
                           xFract="0.30324853"
                           y3="1.53656"
                           yFract="0.34733929"
                           z3="4.14613"
                           zFract="0.24621349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66624"
                           xFract="0.03812948"
                           y3="3.22336"
                           yFract="0.72863965"
                           z3="6.42824"
                           zFract="0.38173415"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.76398"
                           xFract="0.76053422"
                           y3="3.6736"
                           yFract="0.83041709"
                           z3="16.73362"
                           zFract="0.9937081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.3992"
                           xFract="0.40052404"
                           y3="2.85224"
                           yFract="0.64474849"
                           z3="2.1393"
                           zFract="0.12704004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58854"
                           xFract="0.30582321"
                           y3="1.68642"
                           yFract="0.3812151"
                           z3="12.63978"
                           zFract="0.7505998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21207"
                           xFract="0.98190179"
                           y3="3.12401"
                           yFract="0.70618267"
                           z3="14.73574"
                           zFract="0.87506614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06511"
                           xFract="0.69689897"
                           y3="2.58901"
                           yFract="0.58524575"
                           z3="8.46638"
                           zFract="0.50276691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78989"
                           xFract="0.53555326"
                           y3="3.37023"
                           yFract="0.76184013"
                           z3="10.60438"
                           zFract="0.62972975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s4s12s19;s5s14s16;s6s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.968">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94454"
                           xFract="0.80493934"
                           y3="3.75374"
                           yFract="0.84853276"
                           z3="4.21316"
                           zFract="0.25019399"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.10599"
                           xFract="0.52465052"
                           y3="0.99422"
                           yFract="0.22474374"
                           z3="6.43631"
                           zFract="0.38221338"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.35887"
                           xFract="0.24202854"
                           y3="1.51979"
                           yFract="0.34354837"
                           z3="16.80679"
                           zFract="0.99805322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26358"
                           xFract="0.90513454"
                           y3="0.62354"
                           yFract="0.14095206"
                           z3="2.0440"
                           zFract="0.12138075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96256"
                           xFract="0.8288884"
                           y3="3.93442"
                           yFract="0.88937545"
                           z3="12.50673"
                           zFract="0.74269876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72183"
                           xFract="0.43595258"
                           y3="0.87484"
                           yFract="0.19775782"
                           z3="14.70549"
                           zFract="0.87326977"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81737"
                           xFract="0.22428174"
                           y3="0.56863"
                           yFract="0.1285389"
                           z3="8.40947"
                           zFract="0.49938737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50355"
                           xFract="0.0359666"
                           y3="1.19039"
                           yFract="0.26908736"
                           z3="10.48596"
                           zFract="0.6226975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07819"
                           xFract="0.79856077"
                           y3="1.73377"
                           yFract="0.39191911"
                           z3="4.29866"
                           zFract="0.25527132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.84689"
                           xFract="0.5274569"
                           y3="3.19987"
                           yFract="0.72333029"
                           z3="6.3034"
                           zFract="0.37432066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77304"
                           xFract="0.26862772"
                           y3="3.71565"
                           yFract="0.83992192"
                           z3="16.77554"
                           zFract="0.99619747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93989"
                           xFract="0.90862212"
                           y3="2.94709"
                           yFract="0.66618988"
                           z3="2.0338"
                           zFract="0.12077503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0625"
                           xFract="0.7734482"
                           y3="1.53876"
                           yFract="0.34783713"
                           z3="12.63946"
                           zFract="0.75058079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.51697"
                           xFract="0.45004748"
                           y3="3.08642"
                           yFract="0.69768486"
                           z3="14.58664"
                           zFract="0.86621199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52982"
                           xFract="0.20229424"
                           y3="2.70749"
                           yFract="0.61202757"
                           z3="8.50348"
                           zFract="0.50497005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.74678"
                           xFract="0.01823943"
                           y3="3.18688"
                           yFract="0.72039333"
                           z3="10.44665"
                           zFract="0.62036312"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61367"
                           xFract="0.32009668"
                           y3="3.89499"
                           yFract="0.88046174"
                           z3="4.15312"
                           zFract="0.24662858"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.29463"
                           xFract="0.0496369"
                           y3="0.94948"
                           yFract="0.21462974"
                           z3="6.29971"
                           zFract="0.37410153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0978"
                           xFract="0.76565526"
                           y3="1.40867"
                           yFract="0.31843031"
                           z3="0.07603"
                           zFract="0.00451496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66728"
                           xFract="0.40517888"
                           y3="0.69705"
                           yFract="0.15756841"
                           z3="2.12114"
                           zFract="0.12596163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64747"
                           xFract="0.31410825"
                           y3="3.90055"
                           yFract="0.88171857"
                           z3="12.68071"
                           zFract="0.75303038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4038"
                           xFract="0.95691446"
                           y3="0.8388"
                           yFract="0.18961158"
                           z3="14.64343"
                           zFract="0.86958441"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.4234"
                           xFract="0.73217434"
                           y3="0.54849"
                           yFract="0.12398683"
                           z3="8.39877"
                           zFract="0.49875196"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97326"
                           xFract="0.49158677"
                           y3="0.93158"
                           yFract="0.21058395"
                           z3="10.79035"
                           zFract="0.64077338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66475"
                           xFract="0.30341344"
                           y3="1.5331"
                           yFract="0.34655716"
                           z3="4.13996"
                           zFract="0.24584709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66299"
                           xFract="0.03811356"
                           y3="3.21759"
                           yFract="0.72733534"
                           z3="6.42966"
                           zFract="0.38181847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75065"
                           xFract="0.75607784"
                           y3="3.65726"
                           yFract="0.82672343"
                           z3="16.74068"
                           zFract="0.99412735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38998"
                           xFract="0.39768604"
                           y3="2.8431"
                           yFract="0.64268239"
                           z3="2.13623"
                           zFract="0.12685773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58271"
                           xFract="0.30413712"
                           y3="1.6816"
                           yFract="0.38012554"
                           z3="12.64963"
                           zFract="0.75118473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21077"
                           xFract="0.9825108"
                           y3="3.13165"
                           yFract="0.70790969"
                           z3="14.73457"
                           zFract="0.87499666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0629"
                           xFract="0.696316"
                           y3="2.58768"
                           yFract="0.58494511"
                           z3="8.47593"
                           zFract="0.50333402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79082"
                           xFract="0.53726003"
                           y3="3.38372"
                           yFract="0.76488954"
                           z3="10.60728"
                           zFract="0.62990196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1;s2s7s10;s4s12;s4s12s19;s5s14s16;s6s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.969">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94442"
                           xFract="0.80556348"
                           y3="3.75947"
                           yFract="0.84982803"
                           z3="4.19731"
                           zFract="0.24925276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.09604"
                           xFract="0.52342489"
                           y3="1.00061"
                           yFract="0.22618819"
                           z3="6.43811"
                           zFract="0.38232027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.36641"
                           xFract="0.24413868"
                           y3="1.5254"
                           yFract="0.34481651"
                           z3="16.79842"
                           zFract="0.99755618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26206"
                           xFract="0.90296641"
                           y3="0.60699"
                           yFract="0.13721093"
                           z3="2.04673"
                           zFract="0.12154287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96092"
                           xFract="0.82972924"
                           y3="3.9447"
                           yFract="0.89169924"
                           z3="12.49905"
                           zFract="0.7422427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71816"
                           xFract="0.43635081"
                           y3="0.88472"
                           yFract="0.19999119"
                           z3="14.71756"
                           zFract="0.87398654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82271"
                           xFract="0.2262641"
                           y3="0.57692"
                           yFract="0.13041286"
                           z3="8.42279"
                           zFract="0.50017836"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49761"
                           xFract="0.03653041"
                           y3="1.18509"
                           yFract="0.2678893"
                           z3="10.4764"
                           zFract="0.62212979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09093"
                           xFract="0.80189007"
                           y3="1.74116"
                           yFract="0.39358962"
                           z3="4.29678"
                           zFract="0.25515968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.83707"
                           xFract="0.52449918"
                           y3="3.19071"
                           yFract="0.72125967"
                           z3="6.29422"
                           zFract="0.37377551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.76196"
                           xFract="0.27055944"
                           y3="3.71355"
                           yFract="0.83944722"
                           z3="16.78176"
                           zFract="0.99656684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94383"
                           xFract="0.9083683"
                           y3="2.93802"
                           yFract="0.6641396"
                           z3="2.03073"
                           zFract="0.12059273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07291"
                           xFract="0.77586587"
                           y3="1.54212"
                           yFract="0.34859666"
                           z3="12.64434"
                           zFract="0.75087059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.52677"
                           xFract="0.45266786"
                           y3="3.09263"
                           yFract="0.69908864"
                           z3="14.58685"
                           zFract="0.86622446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52623"
                           xFract="0.2042358"
                           y3="2.71845"
                           yFract="0.61450507"
                           z3="8.50927"
                           zFract="0.50531388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.75637"
                           xFract="0.01742561"
                           y3="3.19629"
                           yFract="0.72252046"
                           z3="10.44555"
                           zFract="0.6202978"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61568"
                           xFract="0.31858312"
                           y3="3.88508"
                           yFract="0.87822158"
                           z3="4.14514"
                           zFract="0.2461547"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.2850"
                           xFract="0.05257664"
                           y3="0.95881"
                           yFract="0.21673879"
                           z3="6.29118"
                           zFract="0.37359499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0895"
                           xFract="0.76254865"
                           y3="1.39556"
                           yFract="0.3154668"
                           z3="0.06467"
                           zFract="0.00384036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66869"
                           xFract="0.40516895"
                           y3="0.69452"
                           yFract="0.1569965"
                           z3="2.09973"
                           zFract="0.12469022"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65457"
                           xFract="0.31309017"
                           y3="3.90384"
                           yFract="0.88246227"
                           z3="12.69041"
                           zFract="0.7536064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40798"
                           xFract="0.95677091"
                           y3="0.83029"
                           yFract="0.1876879"
                           z3="14.64912"
                           zFract="0.8699223"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.4327"
                           xFract="0.73280932"
                           y3="0.5380"
                           yFract="0.12161557"
                           z3="8.40269"
                           zFract="0.49898475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96034"
                           xFract="0.4902499"
                           y3="0.94213"
                           yFract="0.21296877"
                           z3="10.81197"
                           zFract="0.64205726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66664"
                           xFract="0.30345905"
                           y3="1.53023"
                           yFract="0.3459084"
                           z3="4.13447"
                           zFract="0.24552107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66006"
                           xFract="0.03798187"
                           y3="3.21135"
                           yFract="0.72592479"
                           z3="6.43042"
                           zFract="0.3818636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.73732"
                           xFract="0.75156721"
                           y3="3.64044"
                           yFract="0.82292127"
                           z3="16.74787"
                           zFract="0.99455432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38067"
                           xFract="0.39489258"
                           y3="2.83451"
                           yFract="0.64074062"
                           z3="2.13244"
                           zFract="0.12663267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57654"
                           xFract="0.30242177"
                           y3="1.67711"
                           yFract="0.37911058"
                           z3="12.65922"
                           zFract="0.75175422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20812"
                           xFract="0.98273686"
                           y3="3.13824"
                           yFract="0.70939936"
                           z3="14.73298"
                           zFract="0.87490224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06036"
                           xFract="0.69578937"
                           y3="2.58742"
                           yFract="0.58488633"
                           z3="8.4856"
                           zFract="0.50390827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79169"
                           xFract="0.53886802"
                           y3="3.39644"
                           yFract="0.7677649"
                           z3="10.60896"
                           zFract="0.63000173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s4s12;s4s12s19;s5s14s16;s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.970">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94374"
                           xFract="0.80621702"
                           y3="3.76643"
                           yFract="0.85140133"
                           z3="4.18134"
                           zFract="0.2483044"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.08693"
                           xFract="0.52237501"
                           y3="1.0071"
                           yFract="0.22765526"
                           z3="6.43888"
                           zFract="0.38236599"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.37515"
                           xFract="0.24644078"
                           y3="1.53063"
                           yFract="0.34599875"
                           z3="16.79006"
                           zFract="0.99705973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.26011"
                           xFract="0.90076157"
                           y3="0.59086"
                           yFract="0.13356475"
                           z3="2.05011"
                           zFract="0.12174359"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95976"
                           xFract="0.83060867"
                           y3="3.95449"
                           yFract="0.89391227"
                           z3="12.49242"
                           zFract="0.74184898"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71571"
                           xFract="0.43706699"
                           y3="0.8953"
                           yFract="0.2023828"
                           z3="14.73046"
                           zFract="0.87475259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.82789"
                           xFract="0.22807047"
                           y3="0.58393"
                           yFract="0.13199747"
                           z3="8.43717"
                           zFract="0.5010323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4916"
                           xFract="0.03700168"
                           y3="1.17885"
                           yFract="0.26647875"
                           z3="10.46721"
                           zFract="0.62158405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10533"
                           xFract="0.80541662"
                           y3="1.74742"
                           yFract="0.3950047"
                           z3="4.29462"
                           zFract="0.25503141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.82717"
                           xFract="0.52154727"
                           y3="3.18174"
                           yFract="0.719232"
                           z3="6.28525"
                           zFract="0.37324284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75114"
                           xFract="0.27245835"
                           y3="3.71161"
                           yFract="0.83900869"
                           z3="16.78854"
                           zFract="0.99696947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94822"
                           xFract="0.90813475"
                           y3="2.92835"
                           yFract="0.6619537"
                           z3="2.02779"
                           zFract="0.12041814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08498"
                           xFract="0.77883457"
                           y3="1.54748"
                           yFract="0.34980829"
                           z3="12.65058"
                           zFract="0.75124114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53752"
                           xFract="0.45550247"
                           y3="3.09909"
                           yFract="0.70054892"
                           z3="14.58825"
                           zFract="0.8663076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.52148"
                           xFract="0.20644738"
                           y3="2.72979"
                           yFract="0.61706848"
                           z3="8.51429"
                           zFract="0.50561199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.76706"
                           xFract="0.01649252"
                           y3="3.20655"
                           yFract="0.72483973"
                           z3="10.44563"
                           zFract="0.62030255"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61739"
                           xFract="0.31703786"
                           y3="3.87437"
                           yFract="0.87580059"
                           z3="4.13804"
                           zFract="0.24573307"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.27707"
                           xFract="0.05520618"
                           y3="0.96834"
                           yFract="0.21889304"
                           z3="6.28241"
                           zFract="0.37307419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08016"
                           xFract="0.75930061"
                           y3="1.3830"
                           yFract="0.31262761"
                           z3="0.05235"
                           zFract="0.00310875"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67068"
                           xFract="0.40527822"
                           y3="0.69204"
                           yFract="0.1564359"
                           z3="2.07729"
                           zFract="0.12335764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66227"
                           xFract="0.3118224"
                           y3="3.90596"
                           yFract="0.88294149"
                           z3="12.69973"
                           zFract="0.75415986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41127"
                           xFract="0.95646105"
                           y3="0.82185"
                           yFract="0.18578004"
                           z3="14.65534"
                           zFract="0.87029167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.44184"
                           xFract="0.73328073"
                           y3="0.52634"
                           yFract="0.11897983"
                           z3="8.40698"
                           zFract="0.4992395"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94685"
                           xFract="0.48889526"
                           y3="0.95351"
                           yFract="0.21554121"
                           z3="10.83057"
                           zFract="0.6431618"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66771"
                           xFract="0.30341082"
                           y3="1.52795"
                           yFract="0.345393"
                           z3="4.12961"
                           zFract="0.24523247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65755"
                           xFract="0.03772502"
                           y3="3.20473"
                           yFract="0.72442834"
                           z3="6.43054"
                           zFract="0.38187073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72424"
                           xFract="0.74706936"
                           y3="3.6233"
                           yFract="0.81904677"
                           z3="16.75514"
                           zFract="0.99498604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37133"
                           xFract="0.39215655"
                           y3="2.82648"
                           yFract="0.63892544"
                           z3="2.12795"
                           zFract="0.12636603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57008"
                           xFract="0.30070164"
                           y3="1.67308"
                           yFract="0.37819959"
                           z3="12.66849"
                           zFract="0.75230471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20424"
                           xFract="0.98259667"
                           y3="3.14372"
                           yFract="0.71063811"
                           z3="14.73104"
                           zFract="0.87478703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05761"
                           xFract="0.69534144"
                           y3="2.58822"
                           yFract="0.58506717"
                           z3="8.49524"
                           zFract="0.50448073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79236"
                           xFract="0.54033853"
                           y3="3.40829"
                           yFract="0.77044359"
                           z3="10.6094"
                           zFract="0.63002786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s4s12;s4s12s19;s5s14s16;s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s5s6s8s13s14s21s24;s5s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.971">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.9425"
                           xFract="0.80688073"
                           y3="3.77445"
                           yFract="0.85321425"
                           z3="4.16545"
                           zFract="0.24736079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.07888"
                           xFract="0.52153263"
                           y3="1.01359"
                           yFract="0.22912232"
                           z3="6.43867"
                           zFract="0.38235352"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.38484"
                           xFract="0.24886557"
                           y3="1.5353"
                           yFract="0.34705441"
                           z3="16.78183"
                           zFract="0.996571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25773"
                           xFract="0.89853924"
                           y3="0.57532"
                           yFract="0.13005193"
                           z3="2.05399"
                           zFract="0.121974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95904"
                           xFract="0.83150416"
                           y3="3.96366"
                           yFract="0.89598515"
                           z3="12.48693"
                           zFract="0.74152296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71456"
                           xFract="0.43809983"
                           y3="0.90643"
                           yFract="0.20489874"
                           z3="14.74403"
                           zFract="0.87555843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83287"
                           xFract="0.22968284"
                           y3="0.58957"
                           yFract="0.13327239"
                           z3="8.45239"
                           zFract="0.50193613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.48568"
                           xFract="0.03737734"
                           y3="1.17192"
                           yFract="0.26491222"
                           z3="10.45853"
                           zFract="0.6210686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12118"
                           xFract="0.80908688"
                           y3="1.75244"
                           yFract="0.39613947"
                           z3="4.29222"
                           zFract="0.25488889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.81735"
                           xFract="0.51865849"
                           y3="3.17319"
                           yFract="0.71729928"
                           z3="6.27652"
                           zFract="0.37272442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74085"
                           xFract="0.27426141"
                           y3="3.70974"
                           yFract="0.83858597"
                           z3="16.79575"
                           zFract="0.99739762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9530"
                           xFract="0.907912"
                           y3="2.9181"
                           yFract="0.65963669"
                           z3="2.02496"
                           zFract="0.12025008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09855"
                           xFract="0.78231392"
                           y3="1.55476"
                           yFract="0.35145393"
                           z3="12.65816"
                           zFract="0.75169127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.54902"
                           xFract="0.45850877"
                           y3="3.10577"
                           yFract="0.70205894"
                           z3="14.59079"
                           zFract="0.86645844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.51568"
                           xFract="0.2088973"
                           y3="2.74142"
                           yFract="0.61969744"
                           z3="8.5185"
                           zFract="0.505862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.77863"
                           xFract="0.01546628"
                           y3="3.21751"
                           yFract="0.72731723"
                           z3="10.44691"
                           zFract="0.62037856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61877"
                           xFract="0.31549052"
                           y3="3.86307"
                           yFract="0.87324622"
                           z3="4.1318"
                           zFract="0.24536252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.27101"
                           xFract="0.05746851"
                           y3="0.97786"
                           yFract="0.22104504"
                           z3="6.27354"
                           zFract="0.37254745"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07004"
                           xFract="0.75597786"
                           y3="1.37113"
                           yFract="0.3099444"
                           z3="0.0392"
                           zFract="0.00232785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67318"
                           xFract="0.40549298"
                           y3="0.68961"
                           yFract="0.1558866"
                           z3="2.05412"
                           zFract="0.12198172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67044"
                           xFract="0.31033376"
                           y3="3.90694"
                           yFract="0.88316302"
                           z3="12.70864"
                           zFract="0.75468897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41361"
                           xFract="0.95598781"
                           y3="0.81361"
                           yFract="0.18391739"
                           z3="14.66207"
                           zFract="0.87069132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.45072"
                           xFract="0.73359049"
                           y3="0.5137"
                           yFract="0.11612256"
                           z3="8.41148"
                           zFract="0.49950673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93298"
                           xFract="0.487551"
                           y3="0.96564"
                           yFract="0.2182832"
                           z3="10.84606"
                           zFract="0.64408166"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66811"
                           xFract="0.30329699"
                           y3="1.52625"
                           yFract="0.34500872"
                           z3="4.1253"
                           zFract="0.24497652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65558"
                           xFract="0.03733193"
                           y3="3.19784"
                           yFract="0.72287086"
                           z3="6.43007"
                           zFract="0.38184282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.71167"
                           xFract="0.74265665"
                           y3="3.60603"
                           yFract="0.81514289"
                           z3="16.76246"
                           zFract="0.99542073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.36207"
                           xFract="0.38949834"
                           y3="2.8190"
                           yFract="0.63723458"
                           z3="2.12278"
                           zFract="0.12605902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56341"
                           xFract="0.29900934"
                           y3="1.66966"
                           yFract="0.3774265"
                           z3="12.67742"
                           zFract="0.75283501"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19926"
                           xFract="0.98211116"
                           y3="3.14805"
                           yFract="0.71161691"
                           z3="14.72887"
                           zFract="0.87465817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05475"
                           xFract="0.69499065"
                           y3="2.59007"
                           yFract="0.58548537"
                           z3="8.50474"
                           zFract="0.50504488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79264"
                           xFract="0.54162532"
                           y3="3.41919"
                           yFract="0.77290753"
                           z3="10.60858"
                           zFract="0.62997916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s4s12;s4s12s19;s5s14s16;s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.972">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94071"
                           xFract="0.80753623"
                           y3="3.78335"
                           yFract="0.85522609"
                           z3="4.14986"
                           zFract="0.24643499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.07204"
                           xFract="0.5209147"
                           y3="1.01997"
                           yFract="0.23056451"
                           z3="6.43753"
                           zFract="0.38228582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.39521"
                           xFract="0.2513421"
                           y3="1.53925"
                           yFract="0.34794731"
                           z3="16.77383"
                           zFract="0.99609593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25494"
                           xFract="0.89632368"
                           y3="0.56055"
                           yFract="0.12671318"
                           z3="2.05817"
                           zFract="0.12222222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95873"
                           xFract="0.83239514"
                           y3="3.97208"
                           yFract="0.89788849"
                           z3="12.48268"
                           zFract="0.74127058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71475"
                           xFract="0.43944247"
                           y3="0.91798"
                           yFract="0.20750961"
                           z3="14.75806"
                           zFract="0.87639159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83764"
                           xFract="0.2310936"
                           y3="0.59379"
                           yFract="0.13422632"
                           z3="8.46819"
                           zFract="0.50287439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.48002"
                           xFract="0.03765237"
                           y3="1.16455"
                           yFract="0.26324624"
                           z3="10.45049"
                           zFract="0.62059115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13822"
                           xFract="0.81284542"
                           y3="1.75618"
                           yFract="0.3969849"
                           z3="4.2896"
                           zFract="0.2547333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.8078"
                           xFract="0.51589039"
                           y3="3.16524"
                           yFract="0.71550218"
                           z3="6.26804"
                           zFract="0.37222084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73134"
                           xFract="0.27590952"
                           y3="3.70785"
                           yFract="0.83815874"
                           z3="16.80322"
                           zFract="0.99784122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95811"
                           xFract="0.90769169"
                           y3="2.9073"
                           yFract="0.65719536"
                           z3="2.02222"
                           zFract="0.12008737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11338"
                           xFract="0.78624677"
                           y3="1.56387"
                           yFract="0.35351325"
                           z3="12.66696"
                           zFract="0.75221385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56106"
                           xFract="0.46164113"
                           y3="3.11263"
                           yFract="0.70360964"
                           z3="14.5944"
                           zFract="0.86667281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.50894"
                           xFract="0.21154593"
                           y3="2.75318"
                           yFract="0.62235579"
                           z3="8.52191"
                           zFract="0.5060645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.79087"
                           xFract="0.01436651"
                           y3="3.22898"
                           yFract="0.72991002"
                           z3="10.4494"
                           zFract="0.62052643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61981"
                           xFract="0.31397018"
                           y3="3.85142"
                           yFract="0.87061274"
                           z3="4.1264"
                           zFract="0.24504184"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.26697"
                           xFract="0.05930602"
                           y3="0.98712"
                           yFract="0.22313826"
                           z3="6.26474"
                           zFract="0.37202487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05943"
                           xFract="0.752653"
                           y3="1.36009"
                           yFract="0.3074488"
                           z3="0.02538"
                           zFract="0.00150716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6761"
                           xFract="0.40579336"
                           y3="0.68721"
                           yFract="0.15534408"
                           z3="2.03054"
                           zFract="0.12058144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67893"
                           xFract="0.30866268"
                           y3="3.90686"
                           yFract="0.88314493"
                           z3="12.71706"
                           zFract="0.75518899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41497"
                           xFract="0.95535889"
                           y3="0.80569"
                           yFract="0.18212707"
                           z3="14.66926"
                           zFract="0.87111829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.45924"
                           xFract="0.73374387"
                           y3="0.5003"
                           yFract="0.1130935"
                           z3="8.41604"
                           zFract="0.49977752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91894"
                           xFract="0.48624918"
                           y3="0.97844"
                           yFract="0.22117663"
                           z3="10.85839"
                           zFract="0.64481386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66803"
                           xFract="0.30315135"
                           y3="1.5251"
                           yFract="0.34474876"
                           z3="4.12146"
                           zFract="0.24474849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65422"
                           xFract="0.03680247"
                           y3="3.1908"
                           yFract="0.72127947"
                           z3="6.42905"
                           zFract="0.38178225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69989"
                           xFract="0.73840877"
                           y3="3.58885"
                           yFract="0.81125935"
                           z3="16.7698"
                           zFract="0.99585661"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.35299"
                           xFract="0.38693753"
                           y3="2.81207"
                           yFract="0.63566805"
                           z3="2.11698"
                           zFract="0.12571459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5566"
                           xFract="0.29737102"
                           y3="1.66696"
                           yFract="0.37681617"
                           z3="12.68599"
                           zFract="0.75334393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19333"
                           xFract="0.98130405"
                           y3="3.15118"
                           yFract="0.71232444"
                           z3="14.72657"
                           zFract="0.87452159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05189"
                           xFract="0.69475175"
                           y3="2.59291"
                           yFract="0.58612735"
                           z3="8.51396"
                           zFract="0.5055924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7924"
                           xFract="0.5426939"
                           y3="3.42906"
                           yFract="0.77513864"
                           z3="10.60655"
                           zFract="0.62985861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s4s12;s4s12s19;s5s14s16;s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.973">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93842"
                           xFract="0.80816845"
                           y3="3.79291"
                           yFract="0.85738713"
                           z3="4.13479"
                           zFract="0.24554008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06655"
                           xFract="0.52053619"
                           y3="1.02613"
                           yFract="0.23195698"
                           z3="6.43555"
                           zFract="0.38216824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.40597"
                           xFract="0.25379326"
                           y3="1.5423"
                           yFract="0.34863676"
                           z3="16.7662"
                           zFract="0.99564283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25176"
                           xFract="0.89413688"
                           y3="0.54671"
                           yFract="0.12358465"
                           z3="2.06244"
                           zFract="0.12247579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95877"
                           xFract="0.83325631"
                           y3="3.97963"
                           yFract="0.89959516"
                           z3="12.47972"
                           zFract="0.7410948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7163"
                           xFract="0.44107847"
                           y3="0.92977"
                           yFract="0.21017474"
                           z3="14.77233"
                           zFract="0.87723899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.84222"
                           xFract="0.23230328"
                           y3="0.59656"
                           yFract="0.13485248"
                           z3="8.48432"
                           zFract="0.50383226"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47481"
                           xFract="0.03781897"
                           y3="1.1570"
                           yFract="0.26153956"
                           z3="10.44324"
                           zFract="0.62016062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15619"
                           xFract="0.81663571"
                           y3="1.75859"
                           yFract="0.39752969"
                           z3="4.28681"
                           zFract="0.25456762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.79868"
                           xFract="0.51329576"
                           y3="3.15808"
                           yFract="0.71388366"
                           z3="6.25983"
                           zFract="0.3717333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72288"
                           xFract="0.27733964"
                           y3="3.70585"
                           yFract="0.83770664"
                           z3="16.81076"
                           zFract="0.99828898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96349"
                           xFract="0.90746885"
                           y3="2.89601"
                           yFract="0.65464325"
                           z3="2.01955"
                           zFract="0.11992881"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1292"
                           xFract="0.79055992"
                           y3="1.57463"
                           yFract="0.35594555"
                           z3="12.67683"
                           zFract="0.75279997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57342"
                           xFract="0.46485083"
                           y3="3.11962"
                           yFract="0.70518973"
                           z3="14.59899"
                           zFract="0.86694538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.50143"
                           xFract="0.2143453"
                           y3="2.76494"
                           yFract="0.62501414"
                           z3="8.52454"
                           zFract="0.50622068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.80351"
                           xFract="0.01322574"
                           y3="3.24078"
                           yFract="0.73257741"
                           z3="10.45305"
                           zFract="0.62074318"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62051"
                           xFract="0.31250171"
                           y3="3.83964"
                           yFract="0.86794988"
                           z3="4.12182"
                           zFract="0.24476987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.26503"
                           xFract="0.06067929"
                           y3="0.99591"
                           yFract="0.22512524"
                           z3="6.25616"
                           zFract="0.37151536"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04866"
                           xFract="0.74940645"
                           y3="1.35002"
                           yFract="0.30517248"
                           z3="0.01103"
                           zFract="0.000655"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67934"
                           xFract="0.40616089"
                           y3="0.68485"
                           yFract="0.1548106"
                           z3="2.00689"
                           zFract="0.11917701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68756"
                           xFract="0.30685907"
                           y3="3.90585"
                           yFract="0.88291662"
                           z3="12.72494"
                           zFract="0.75565693"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41535"
                           xFract="0.95459011"
                           y3="0.79823"
                           yFract="0.18044074"
                           z3="14.67689"
                           zFract="0.87157139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.46731"
                           xFract="0.73374925"
                           y3="0.48637"
                           yFract="0.10994463"
                           z3="8.42052"
                           zFract="0.50004356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.90502"
                           xFract="0.48503754"
                           y3="0.99183"
                           yFract="0.22420343"
                           z3="10.86766"
                           zFract="0.64536435"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66764"
                           xFract="0.30300605"
                           y3="1.52449"
                           yFract="0.34461087"
                           z3="4.11801"
                           zFract="0.24454361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65358"
                           xFract="0.03612755"
                           y3="3.18372"
                           yFract="0.71967904"
                           z3="6.42752"
                           zFract="0.38169139"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68916"
                           xFract="0.73440148"
                           y3="3.57198"
                           yFract="0.80744588"
                           z3="16.77713"
                           zFract="0.99629189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.34418"
                           xFract="0.38448609"
                           y3="2.80564"
                           yFract="0.63421455"
                           z3="2.11061"
                           zFract="0.12533631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54978"
                           xFract="0.29582454"
                           y3="1.66509"
                           yFract="0.37639345"
                           z3="12.6942"
                           zFract="0.75383147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18665"
                           xFract="0.98021787"
                           y3="3.15314"
                           yFract="0.7127675"
                           z3="14.72427"
                           zFract="0.874385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04913"
                           xFract="0.69463642"
                           y3="2.59667"
                           yFract="0.58697729"
                           z3="8.52276"
                           zFract="0.50611497"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79147"
                           xFract="0.54350759"
                           y3="3.43787"
                           yFract="0.77713014"
                           z3="10.60338"
                           zFract="0.62967036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s4s12;s4s12s19;s5s14s16;s13;s2s7;s7s8s13;s1s9s17s18s20;s10s15s17s18;s3s11s14;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.974">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93568"
                           xFract="0.80875779"
                           y3="3.80287"
                           yFract="0.85963859"
                           z3="4.12048"
                           zFract="0.24469029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06249"
                           xFract="0.52040371"
                           y3="1.03199"
                           yFract="0.23328163"
                           z3="6.43283"
                           zFract="0.38200672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4168"
                           xFract="0.25613831"
                           y3="1.54429"
                           yFract="0.3490866"
                           z3="16.75902"
                           zFract="0.99521645"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24824"
                           xFract="0.89200219"
                           y3="0.53392"
                           yFract="0.12069347"
                           z3="2.0666"
                           zFract="0.12272283"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95908"
                           xFract="0.83406297"
                           y3="3.98623"
                           yFract="0.90108709"
                           z3="12.47808"
                           zFract="0.74099742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71917"
                           xFract="0.44297627"
                           y3="0.94159"
                           yFract="0.21284665"
                           z3="14.78656"
                           zFract="0.87808403"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.84661"
                           xFract="0.23331188"
                           y3="0.59788"
                           yFract="0.13515087"
                           z3="8.50047"
                           zFract="0.50479131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47023"
                           xFract="0.03787014"
                           y3="1.14952"
                           yFract="0.25984871"
                           z3="10.43689"
                           zFract="0.61978353"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17477"
                           xFract="0.82039395"
                           y3="1.75966"
                           yFract="0.39777156"
                           z3="4.28388"
                           zFract="0.25439363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.79013"
                           xFract="0.51092234"
                           y3="3.15189"
                           yFract="0.71248441"
                           z3="6.25191"
                           zFract="0.37126298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71569"
                           xFract="0.27849514"
                           y3="3.70362"
                           yFract="0.83720255"
                           z3="16.81819"
                           zFract="0.9987302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96905"
                           xFract="0.90723265"
                           y3="2.88429"
                           yFract="0.65199395"
                           z3="2.01695"
                           zFract="0.11977442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14568"
                           xFract="0.79516729"
                           y3="1.58685"
                           yFract="0.35870788"
                           z3="12.68756"
                           zFract="0.75343716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.58586"
                           xFract="0.46808523"
                           y3="3.12669"
                           yFract="0.70678791"
                           z3="14.60446"
                           zFract="0.86727021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4933"
                           xFract="0.21725022"
                           y3="2.77656"
                           yFract="0.62764084"
                           z3="8.52641"
                           zFract="0.50633173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.81632"
                           xFract="0.01206978"
                           y3="3.25274"
                           yFract="0.73528096"
                           z3="10.45782"
                           zFract="0.62102644"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62086"
                           xFract="0.31111306"
                           y3="3.82796"
                           yFract="0.86530961"
                           z3="4.11799"
                           zFract="0.24454243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.26526"
                           xFract="0.06154977"
                           y3="1.00401"
                           yFract="0.22695624"
                           z3="6.24796"
                           zFract="0.37102841"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03802"
                           xFract="0.74630968"
                           y3="1.34105"
                           yFract="0.30314481"
                           z3="16.83591"
                           zFract="0.99978248"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68279"
                           xFract="0.40657632"
                           y3="0.68255"
                           yFract="0.15429069"
                           z3="1.98352"
                           zFract="0.11778921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69616"
                           xFract="0.30497318"
                           y3="3.90406"
                           yFract="0.88251199"
                           z3="12.73224"
                           zFract="0.75609043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41478"
                           xFract="0.95370205"
                           y3="0.79136"
                           yFract="0.17888778"
                           z3="14.68492"
                           zFract="0.87204824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.47485"
                           xFract="0.7336181"
                           y3="0.47215"
                           yFract="0.1067302"
                           z3="8.42475"
                           zFract="0.50029475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.89147"
                           xFract="0.48395259"
                           y3="1.0057"
                           yFract="0.22733874"
                           z3="10.87401"
                           zFract="0.64574144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66713"
                           xFract="0.30289265"
                           y3="1.52437"
                           yFract="0.34458374"
                           z3="4.11485"
                           zFract="0.24435596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65371"
                           xFract="0.03531205"
                           y3="3.17673"
                           yFract="0.71809895"
                           z3="6.42553"
                           zFract="0.38157322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67973"
                           xFract="0.73070972"
                           y3="3.55565"
                           yFract="0.80375449"
                           z3="16.78444"
                           zFract="0.99672599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.33575"
                           xFract="0.38216442"
                           y3="2.7997"
                           yFract="0.63287181"
                           z3="2.10373"
                           zFract="0.12492775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54305"
                           xFract="0.29439741"
                           y3="1.66412"
                           yFract="0.37617418"
                           z3="12.70206"
                           zFract="0.75429823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17939"
                           xFract="0.97888817"
                           y3="3.15395"
                           yFract="0.7129506"
                           z3="14.72207"
                           zFract="0.87425436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04658"
                           xFract="0.69465374"
                           y3="2.60124"
                           yFract="0.58801034"
                           z3="8.53103"
                           zFract="0.50660608"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78975"
                           xFract="0.54404456"
                           y3="3.4456"
                           yFract="0.77887751"
                           z3="10.59918"
                           zFract="0.62942095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s5s14s16;s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s11s14s19;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.975">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93257"
                           xFract="0.8092939"
                           y3="3.8130"
                           yFract="0.86192847"
                           z3="4.10713"
                           zFract="0.24389752"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.0599"
                           xFract="0.52051267"
                           y3="1.03744"
                           yFract="0.2345136"
                           z3="6.42947"
                           zFract="0.38180719"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42743"
                           xFract="0.25831197"
                           y3="1.54511"
                           yFract="0.34927196"
                           z3="16.75241"
                           zFract="0.99482392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2444"
                           xFract="0.88993937"
                           y3="0.52232"
                           yFract="0.11807129"
                           z3="2.07044"
                           zFract="0.12295086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95955"
                           xFract="0.83478453"
                           y3="3.9918"
                           yFract="0.90234619"
                           z3="12.47776"
                           zFract="0.74097841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72329"
                           xFract="0.44510183"
                           y3="0.95326"
                           yFract="0.21548465"
                           z3="14.80047"
                           zFract="0.87891006"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.85087"
                           xFract="0.23413454"
                           y3="0.59778"
                           yFract="0.13512826"
                           z3="8.51639"
                           zFract="0.5057367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46647"
                           xFract="0.03779696"
                           y3="1.14236"
                           yFract="0.25823019"
                           z3="10.43157"
                           zFract="0.61946761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19369"
                           xFract="0.82406957"
                           y3="1.75941"
                           yFract="0.39771506"
                           z3="4.28083"
                           zFract="0.2542125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78227"
                           xFract="0.50880833"
                           y3="3.1468"
                           yFract="0.71133381"
                           z3="6.24428"
                           zFract="0.37080988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70997"
                           xFract="0.27932557"
                           y3="3.70106"
                           yFract="0.83662387"
                           z3="16.82533"
                           zFract="0.9991542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9747"
                           xFract="0.90697564"
                           y3="2.87223"
                           yFract="0.64926779"
                           z3="2.01442"
                           zFract="0.11962417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16248"
                           xFract="0.79997519"
                           y3="1.60029"
                           yFract="0.361746"
                           z3="12.6989"
                           zFract="0.75411057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.59815"
                           xFract="0.47129253"
                           y3="3.13378"
                           yFract="0.7083906"
                           z3="14.61066"
                           zFract="0.86763839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.48474"
                           xFract="0.22020541"
                           y3="2.78788"
                           yFract="0.63019972"
                           z3="8.52757"
                           zFract="0.50640061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.82906"
                           xFract="0.01092299"
                           y3="3.26466"
                           yFract="0.73797547"
                           z3="10.46363"
                           zFract="0.62137146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62085"
                           xFract="0.30983218"
                           y3="3.81661"
                           yFract="0.86274395"
                           z3="4.11488"
                           zFract="0.24435774"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.26766"
                           xFract="0.06189597"
                           y3="1.01123"
                           yFract="0.22858832"
                           z3="6.24029"
                           zFract="0.37057294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02783"
                           xFract="0.74343776"
                           y3="1.33329"
                           yFract="0.30139066"
                           z3="16.82105"
                           zFract="0.99890004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68635"
                           xFract="0.4070212"
                           y3="0.68032"
                           yFract="0.1537866"
                           z3="1.96075"
                           zFract="0.11643704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70455"
                           xFract="0.30305832"
                           y3="3.90165"
                           yFract="0.88196721"
                           z3="12.73891"
                           zFract="0.75648653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41332"
                           xFract="0.95271886"
                           y3="0.78519"
                           yFract="0.17749305"
                           z3="14.6933"
                           zFract="0.87254588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.48179"
                           xFract="0.73336384"
                           y3="0.45788"
                           yFract="0.10350447"
                           z3="8.42862"
                           zFract="0.50052457"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8786"
                           xFract="0.48304709"
                           y3="1.01998"
                           yFract="0.23056673"
                           z3="10.87765"
                           zFract="0.64595759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66669"
                           xFract="0.3028472"
                           y3="1.52473"
                           yFract="0.34466512"
                           z3="4.11189"
                           zFract="0.24418018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65467"
                           xFract="0.03435668"
                           y3="3.16994"
                           yFract="0.71656407"
                           z3="6.42315"
                           zFract="0.38143188"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67182"
                           xFract="0.72740255"
                           y3="3.54009"
                           yFract="0.80023715"
                           z3="16.79172"
                           zFract="0.99715831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.3278"
                           xFract="0.37998532"
                           y3="2.79419"
                           yFract="0.63162628"
                           z3="2.09645"
                           zFract="0.12449544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53655"
                           xFract="0.29312494"
                           y3="1.66412"
                           yFract="0.37617418"
                           z3="12.70959"
                           zFract="0.75474539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17174"
                           xFract="0.97735779"
                           y3="3.15366"
                           yFract="0.71288504"
                           z3="14.7201"
                           zFract="0.87413737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04436"
                           xFract="0.69481479"
                           y3="2.60651"
                           yFract="0.58920162"
                           z3="8.53865"
                           zFract="0.50705858"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78712"
                           xFract="0.54428131"
                           y3="3.45225"
                           yFract="0.78038074"
                           z3="10.59409"
                           zFract="0.62911869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s5s14s16;s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s11s14s19;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.976">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92917"
                           xFract="0.80976307"
                           y3="3.82304"
                           yFract="0.86419801"
                           z3="4.09492"
                           zFract="0.24317244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.05874"
                           xFract="0.52084731"
                           y3="1.04241"
                           yFract="0.23563707"
                           z3="6.42556"
                           zFract="0.381575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43755"
                           xFract="0.26023999"
                           y3="1.54464"
                           yFract="0.34916572"
                           z3="16.74646"
                           zFract="0.99447059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2403"
                           xFract="0.88797144"
                           y3="0.51201"
                           yFract="0.11574071"
                           z3="2.07376"
                           zFract="0.12314802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96005"
                           xFract="0.83538876"
                           y3="3.99628"
                           yFract="0.90335889"
                           z3="12.47874"
                           zFract="0.74103661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72858"
                           xFract="0.447418"
                           y3="0.96459"
                           yFract="0.2180458"
                           z3="14.81376"
                           zFract="0.87969927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.85505"
                           xFract="0.23478782"
                           y3="0.59632"
                           yFract="0.13479823"
                           z3="8.53181"
                           zFract="0.5066524"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4637"
                           xFract="0.03758874"
                           y3="1.13572"
                           yFract="0.25672922"
                           z3="10.42736"
                           zFract="0.6192176"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21267"
                           xFract="0.82760773"
                           y3="1.75784"
                           yFract="0.39736016"
                           z3="4.27767"
                           zFract="0.25402485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.77522"
                           xFract="0.50699078"
                           y3="3.14293"
                           yFract="0.710459"
                           z3="6.23697"
                           zFract="0.37037578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70586"
                           xFract="0.27978996"
                           y3="3.69805"
                           yFract="0.83594346"
                           z3="16.83198"
                           zFract="0.9995491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98037"
                           xFract="0.90669089"
                           y3="2.85989"
                           yFract="0.64647834"
                           z3="2.01196"
                           zFract="0.11947809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17926"
                           xFract="0.80489221"
                           y3="1.61473"
                           yFract="0.36501016"
                           z3="12.71062"
                           zFract="0.75480655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61007"
                           xFract="0.47442288"
                           y3="3.14083"
                           yFract="0.70998426"
                           z3="14.61747"
                           zFract="0.8680428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.47591"
                           xFract="0.22316373"
                           y3="2.79876"
                           yFract="0.63265915"
                           z3="8.52804"
                           zFract="0.50642852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.84151"
                           xFract="0.00981264"
                           y3="3.2764"
                           yFract="0.74062929"
                           z3="10.47039"
                           zFract="0.6217729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.62051"
                           xFract="0.30867468"
                           y3="3.80578"
                           yFract="0.86029583"
                           z3="4.11243"
                           zFract="0.24421225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.27219"
                           xFract="0.06170879"
                           y3="1.01742"
                           yFract="0.22998757"
                           z3="6.23324"
                           zFract="0.37015428"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01839"
                           xFract="0.74085621"
                           y3="1.3268"
                           yFract="0.2999236"
                           z3="16.80619"
                           zFract="0.99801759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68992"
                           xFract="0.40747708"
                           y3="0.67817"
                           yFract="0.15330059"
                           z3="1.93889"
                           zFract="0.11513891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71255"
                           xFract="0.30117008"
                           y3="3.8988"
                           yFract="0.88132296"
                           z3="12.74493"
                           zFract="0.75684402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41107"
                           xFract="0.95167145"
                           y3="0.77982"
                           yFract="0.17627916"
                           z3="14.70198"
                           zFract="0.87306133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.48809"
                           xFract="0.7330035"
                           y3="0.44378"
                           yFract="0.10031717"
                           z3="8.43199"
                           zFract="0.50072469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.86667"
                           xFract="0.48236291"
                           y3="1.03459"
                           yFract="0.23386932"
                           z3="10.87884"
                           zFract="0.64602826"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6665"
                           xFract="0.3028993"
                           y3="1.52552"
                           yFract="0.3448437"
                           z3="4.10905"
                           zFract="0.24401153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65649"
                           xFract="0.03326685"
                           y3="3.16345"
                           yFract="0.715097"
                           z3="6.42044"
                           zFract="0.38127095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66563"
                           xFract="0.72454286"
                           y3="3.52551"
                           yFract="0.79694134"
                           z3="16.79896"
                           zFract="0.99758825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.32042"
                           xFract="0.37796302"
                           y3="2.78908"
                           yFract="0.63047116"
                           z3="2.08885"
                           zFract="0.12404412"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5304"
                           xFract="0.29203401"
                           y3="1.66512"
                           yFract="0.37640023"
                           z3="12.71681"
                           zFract="0.75517414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16388"
                           xFract="0.97567214"
                           y3="3.15236"
                           yFract="0.71259118"
                           z3="14.71845"
                           zFract="0.87403939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04254"
                           xFract="0.69511743"
                           y3="2.61234"
                           yFract="0.59051949"
                           z3="8.54553"
                           zFract="0.50746715"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78351"
                           xFract="0.54420641"
                           y3="3.45784"
                           yFract="0.78164436"
                           z3="10.58826"
                           zFract="0.62877248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a31" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s5s14s16;s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s11s14s19;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s10s15s23;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.977">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92555"
                           xFract="0.81015414"
                           y3="3.83277"
                           yFract="0.86639747"
                           z3="4.08403"
                           zFract="0.24252575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.05897"
                           xFract="0.52139191"
                           y3="1.04683"
                           yFract="0.23663621"
                           z3="6.42121"
                           zFract="0.38131668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.44691"
                           xFract="0.26186212"
                           y3="1.54278"
                           yFract="0.34874527"
                           z3="16.74123"
                           zFract="0.99416001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.23597"
                           xFract="0.88611107"
                           y3="0.50305"
                           yFract="0.11371531"
                           z3="2.07636"
                           zFract="0.12330241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96047"
                           xFract="0.83585188"
                           y3="3.99965"
                           yFract="0.90412068"
                           z3="12.48096"
                           zFract="0.74116844"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73491"
                           xFract="0.44988012"
                           y3="0.97541"
                           yFract="0.22049166"
                           z3="14.82615"
                           zFract="0.88043504"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.8592"
                           xFract="0.23528942"
                           y3="0.59357"
                           yFract="0.13417659"
                           z3="8.54649"
                           zFract="0.50752415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46209"
                           xFract="0.03723368"
                           y3="1.12979"
                           yFract="0.25538875"
                           z3="10.42435"
                           zFract="0.61903886"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23147"
                           xFract="0.83096712"
                           y3="1.7550"
                           yFract="0.39671818"
                           z3="4.27442"
                           zFract="0.25383185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76906"
                           xFract="0.50549214"
                           y3="3.14034"
                           yFract="0.70987353"
                           z3="6.22997"
                           zFract="0.3699601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70348"
                           xFract="0.27985351"
                           y3="3.69449"
                           yFract="0.83513872"
                           z3="16.83799"
                           zFract="0.999906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98596"
                           xFract="0.90636788"
                           y3="2.84735"
                           yFract="0.64364367"
                           z3="2.00958"
                           zFract="0.11933676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19571"
                           xFract="0.80982939"
                           y3="1.62992"
                           yFract="0.36844386"
                           z3="12.72247"
                           zFract="0.75551025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62139"
                           xFract="0.47742446"
                           y3="3.14778"
                           yFract="0.71155531"
                           z3="14.62478"
                           zFract="0.8684769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.46699"
                           xFract="0.22607524"
                           y3="2.80907"
                           yFract="0.63498972"
                           z3="8.52787"
                           zFract="0.50641843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.85348"
                           xFract="0.00875895"
                           y3="3.28781"
                           yFract="0.74320852"
                           z3="10.47803"
                           zFract="0.62222659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61984"
                           xFract="0.30766203"
                           y3="3.79566"
                           yFract="0.8580082"
                           z3="4.11058"
                           zFract="0.24410239"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.27876"
                           xFract="0.06099"
                           y3="1.02244"
                           yFract="0.23112234"
                           z3="6.22694"
                           zFract="0.36978016"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00997"
                           xFract="0.73862579"
                           y3="1.32165"
                           yFract="0.29875944"
                           z3="16.79152"
                           zFract="0.99714643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69339"
                           xFract="0.40792355"
                           y3="0.67611"
                           yFract="0.15283493"
                           z3="1.91822"
                           zFract="0.11391144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72002"
                           xFract="0.2993596"
                           y3="3.89572"
                           yFract="0.88062673"
                           z3="12.75026"
                           zFract="0.75716053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40812"
                           xFract="0.95058646"
                           y3="0.77533"
                           yFract="0.1752642"
                           z3="14.71093"
                           zFract="0.87359282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.49371"
                           xFract="0.73255526"
                           y3="0.43008"
                           yFract="0.09722029"
                           z3="8.43477"
                           zFract="0.50088978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85592"
                           xFract="0.48194026"
                           y3="1.04947"
                           yFract="0.23723294"
                           z3="10.87786"
                           zFract="0.64597006"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6667"
                           xFract="0.30307182"
                           y3="1.5267"
                           yFract="0.34511044"
                           z3="4.10627"
                           zFract="0.24384645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.65919"
                           xFract="0.03205109"
                           y3="3.15737"
                           yFract="0.71372262"
                           z3="6.41744"
                           zFract="0.3810928"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66129"
                           xFract="0.72217757"
                           y3="3.5121"
                           yFract="0.79391001"
                           z3="16.80617"
                           zFract="0.9980164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31367"
                           xFract="0.37610135"
                           y3="2.7843"
                           yFract="0.62939064"
                           z3="2.08102"
                           zFract="0.12357914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52475"
                           xFract="0.29115286"
                           y3="1.66711"
                           yFract="0.37685007"
                           z3="12.72376"
                           zFract="0.75558686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15599"
                           xFract="0.97387664"
                           y3="3.15014"
                           yFract="0.71208934"
                           z3="14.71723"
                           zFract="0.87396694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04123"
                           xFract="0.69556739"
                           y3="2.61859"
                           yFract="0.5919323"
                           z3="8.55158"
                           zFract="0.50782642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77887"
                           xFract="0.54381459"
                           y3="3.46241"
                           yFract="0.7826774"
                           z3="10.58188"
                           zFract="0.62839361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s11s14s19;s12s17s20s25;s6s8s13s14s21s24;s5s6s13s14s22s27;s2s7s15s23;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.978">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92181"
                           xFract="0.81046068"
                           y3="3.84196"
                           yFract="0.86847487"
                           z3="4.0746"
                           zFract="0.24196576"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06049"
                           xFract="0.52212236"
                           y3="1.05066"
                           yFract="0.23750198"
                           z3="6.41648"
                           zFract="0.38103579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45528"
                           xFract="0.26312882"
                           y3="1.53949"
                           yFract="0.34800157"
                           z3="16.73679"
                           zFract="0.99389635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.23146"
                           xFract="0.88437597"
                           y3="0.49551"
                           yFract="0.11201089"
                           z3="2.07808"
                           zFract="0.12340455"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96068"
                           xFract="0.83614955"
                           y3="4.00192"
                           yFract="0.90463381"
                           z3="12.48439"
                           zFract="0.74137213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74214"
                           xFract="0.45244044"
                           y3="0.98554"
                           yFract="0.22278154"
                           z3="14.83732"
                           zFract="0.88109836"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.86338"
                           xFract="0.2356624"
                           y3="0.58963"
                           yFract="0.13328596"
                           z3="8.56025"
                           zFract="0.50834128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46177"
                           xFract="0.03672555"
                           y3="1.12474"
                           yFract="0.2542472"
                           z3="10.42258"
                           zFract="0.61893375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24987"
                           xFract="0.83410805"
                           y3="1.75092"
                           yFract="0.3957959"
                           z3="4.27108"
                           zFract="0.25363351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76382"
                           xFract="0.50432392"
                           y3="3.13908"
                           yFract="0.7095887"
                           z3="6.22331"
                           zFract="0.3695646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70288"
                           xFract="0.27949626"
                           y3="3.69029"
                           yFract="0.83418931"
                           z3="0.00363"
                           zFract="0.00021556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9914"
                           xFract="0.90600195"
                           y3="2.83469"
                           yFract="0.64078188"
                           z3="2.0073"
                           zFract="0.11920136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21155"
                           xFract="0.81470932"
                           y3="1.64566"
                           yFract="0.37200189"
                           z3="12.73425"
                           zFract="0.7562098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.63193"
                           xFract="0.48025639"
                           y3="3.15458"
                           yFract="0.71309245"
                           z3="14.63246"
                           zFract="0.86893296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.45815"
                           xFract="0.22889084"
                           y3="2.81867"
                           yFract="0.6371598"
                           z3="8.5271"
                           zFract="0.5063727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.86479"
                           xFract="0.00778247"
                           y3="3.29876"
                           yFract="0.74568376"
                           z3="10.48647"
                           zFract="0.62272779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61886"
                           xFract="0.30680614"
                           y3="3.78639"
                           yFract="0.85591272"
                           z3="4.10926"
                           zFract="0.244024"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.28726"
                           xFract="0.05975097"
                           y3="1.0262"
                           yFract="0.23197228"
                           z3="6.22145"
                           zFract="0.36945414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00281"
                           xFract="0.73679575"
                           y3="1.31786"
                           yFract="0.29790271"
                           z3="16.77723"
                           zFract="0.99629783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69667"
                           xFract="0.40834526"
                           y3="0.67416"
                           yFract="0.15239414"
                           z3="1.89896"
                           zFract="0.11276771"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72682"
                           xFract="0.29767237"
                           y3="3.89257"
                           yFract="0.87991467"
                           z3="12.7549"
                           zFract="0.75743607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4046"
                           xFract="0.94950065"
                           y3="0.77182"
                           yFract="0.17447076"
                           z3="14.72008"
                           zFract="0.87413618"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.49864"
                           xFract="0.73203862"
                           y3="0.41697"
                           yFract="0.09425677"
                           z3="8.43687"
                           zFract="0.50101449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84656"
                           xFract="0.48181571"
                           y3="1.06458"
                           yFract="0.24064855"
                           z3="10.87498"
                           zFract="0.64579904"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66744"
                           xFract="0.30338961"
                           y3="1.52823"
                           yFract="0.3454563"
                           z3="4.10349"
                           zFract="0.24368136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66279"
                           xFract="0.03071453"
                           y3="3.15178"
                           yFract="0.712459"
                           z3="6.41421"
                           zFract="0.38090099"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.65891"
                           xFract="0.72034631"
                           y3="3.50002"
                           yFract="0.79117933"
                           z3="16.81337"
                           zFract="0.99844397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.30764"
                           xFract="0.3744134"
                           y3="2.77981"
                           yFract="0.62837568"
                           z3="2.07304"
                           zFract="0.12310526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51972"
                           xFract="0.29050611"
                           y3="1.6701"
                           yFract="0.37752595"
                           z3="12.73045"
                           zFract="0.75598414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14821"
                           xFract="0.97201113"
                           y3="3.14711"
                           yFract="0.71140441"
                           z3="14.71651"
                           zFract="0.87392418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04048"
                           xFract="0.69615749"
                           y3="2.62511"
                           yFract="0.59340615"
                           z3="8.55674"
                           zFract="0.50813284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77316"
                           xFract="0.54310366"
                           y3="3.46601"
                           yFract="0.78349118"
                           z3="10.57512"
                           zFract="0.62799217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s14s19;s11s12s17s20s25;s6s8s14s21s24;s5s6s13s14s22s27;s2s7s15s23;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.979">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91804"
                           xFract="0.8106811"
                           y3="3.85044"
                           yFract="0.87039177"
                           z3="4.06673"
                           zFract="0.24149841"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06319"
                           xFract="0.52301034"
                           y3="1.05384"
                           yFract="0.23822082"
                           z3="6.41146"
                           zFract="0.38073768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46246"
                           xFract="0.26399415"
                           y3="1.53471"
                           yFract="0.34692105"
                           z3="16.73319"
                           zFract="0.99368256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.22682"
                           xFract="0.8827759"
                           y3="0.48939"
                           yFract="0.11062746"
                           z3="2.07875"
                           zFract="0.12344434"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.96055"
                           xFract="0.83625521"
                           y3="4.00308"
                           yFract="0.90489603"
                           z3="12.48894"
                           zFract="0.74164232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75011"
                           xFract="0.45505295"
                           y3="0.99485"
                           yFract="0.22488607"
                           z3="14.84698"
                           zFract="0.881672"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.86765"
                           xFract="0.23592867"
                           y3="0.58459"
                           yFract="0.13214667"
                           z3="8.57291"
                           zFract="0.50909308"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46287"
                           xFract="0.03605133"
                           y3="1.12068"
                           yFract="0.25332943"
                           z3="10.42209"
                           zFract="0.61890465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26768"
                           xFract="0.83699672"
                           y3="1.74563"
                           yFract="0.39460011"
                           z3="4.26766"
                           zFract="0.25343042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75954"
                           xFract="0.50349396"
                           y3="3.13915"
                           yFract="0.70960453"
                           z3="6.21697"
                           zFract="0.3691881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70409"
                           xFract="0.27870218"
                           y3="3.68536"
                           yFract="0.83307489"
                           z3="0.00791"
                           zFract="0.00046973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9966"
                           xFract="0.90558337"
                           y3="2.82198"
                           yFract="0.63790879"
                           z3="2.00514"
                           zFract="0.11907309"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22652"
                           xFract="0.8194551"
                           y3="1.66172"
                           yFract="0.37563225"
                           z3="12.74577"
                           zFract="0.7568939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64151"
                           xFract="0.48287665"
                           y3="3.16117"
                           yFract="0.71458212"
                           z3="14.64042"
                           zFract="0.86940566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.44955"
                           xFract="0.23156678"
                           y3="2.82745"
                           yFract="0.63914452"
                           z3="8.52575"
                           zFract="0.50629253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.87533"
                           xFract="0.0068957"
                           y3="3.30917"
                           yFract="0.74803694"
                           z3="10.49561"
                           zFract="0.62327056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61759"
                           xFract="0.30611665"
                           y3="3.77809"
                           yFract="0.85403651"
                           z3="4.10843"
                           zFract="0.24397471"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.29755"
                           xFract="0.05801346"
                           y3="1.02865"
                           yFract="0.2325261"
                           z3="6.21682"
                           zFract="0.3691792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99712"
                           xFract="0.73540833"
                           y3="1.31544"
                           yFract="0.29735566"
                           z3="16.76351"
                           zFract="0.99548309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69968"
                           xFract="0.40872654"
                           y3="0.67232"
                           yFract="0.1519782"
                           z3="1.88133"
                           zFract="0.11172077"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73283"
                           xFract="0.29615449"
                           y3="3.88955"
                           yFract="0.879232"
                           z3="12.75883"
                           zFract="0.75766945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40065"
                           xFract="0.94844708"
                           y3="0.76934"
                           yFract="0.17391016"
                           z3="14.7294"
                           zFract="0.87468964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50287"
                           xFract="0.7314731"
                           y3="0.40464"
                           yFract="0.09146958"
                           z3="8.43821"
                           zFract="0.50109406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83875"
                           xFract="0.48201607"
                           y3="1.07988"
                           yFract="0.24410711"
                           z3="10.87047"
                           zFract="0.64553122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.66885"
                           xFract="0.30387474"
                           y3="1.53008"
                           yFract="0.34587449"
                           z3="4.10066"
                           zFract="0.2435133"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.66726"
                           xFract="0.02927095"
                           y3="3.14675"
                           yFract="0.71132197"
                           z3="6.41078"
                           zFract="0.3806973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.65855"
                           xFract="0.71907438"
                           y3="3.48939"
                           yFract="0.78877642"
                           z3="16.82058"
                           zFract="0.99887213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.30238"
                           xFract="0.37290333"
                           y3="2.77556"
                           yFract="0.62741496"
                           z3="2.0650"
                           zFract="0.12262781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51544"
                           xFract="0.29011582"
                           y3="1.67406"
                           yFract="0.37842111"
                           z3="12.73692"
                           zFract="0.75636835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14067"
                           xFract="0.97011461"
                           y3="3.14339"
                           yFract="0.7105635"
                           z3="14.71638"
                           zFract="0.87391646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04039"
                           xFract="0.69688922"
                           y3="2.63174"
                           yFract="0.59490486"
                           z3="8.56096"
                           zFract="0.50838344"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76638"
                           xFract="0.54208154"
                           y3="3.46871"
                           yFract="0.78410151"
                           z3="10.56818"
                           zFract="0.62758005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s14s19;s11s17s20s25;s6s8s14s21s24;s5s6s13s14s22s27;s2s7s15s23;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.980">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91432"
                           xFract="0.81081298"
                           y3="3.85805"
                           yFract="0.87211201"
                           z3="4.06052"
                           zFract="0.24112963"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.06693"
                           xFract="0.52402507"
                           y3="1.05634"
                           yFract="0.23878595"
                           z3="6.40619"
                           zFract="0.38042473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4683"
                           xFract="0.26443101"
                           y3="1.52846"
                           yFract="0.34550824"
                           z3="16.73045"
                           zFract="0.99351985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.22209"
                           xFract="0.88132098"
                           y3="0.48471"
                           yFract="0.10956955"
                           z3="2.07825"
                           zFract="0.12341465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95997"
                           xFract="0.83615523"
                           y3="4.0032"
                           yFract="0.90492316"
                           z3="12.49456"
                           zFract="0.74197606"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75866"
                           xFract="0.4576705"
                           y3="1.0032"
                           yFract="0.22677359"
                           z3="14.85487"
                           zFract="0.88214054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87205"
                           xFract="0.23610623"
                           y3="0.57854"
                           yFract="0.13077907"
                           z3="8.58434"
                           zFract="0.50977184"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.46548"
                           xFract="0.03520809"
                           y3="1.11774"
                           yFract="0.25266485"
                           z3="10.4229"
                           zFract="0.61895275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28473"
                           xFract="0.83960663"
                           y3="1.73919"
                           yFract="0.39314435"
                           z3="4.26414"
                           zFract="0.25322139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75622"
                           xFract="0.50299999"
                           y3="3.14053"
                           yFract="0.70991647"
                           z3="6.21097"
                           zFract="0.3688318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.70709"
                           xFract="0.27746725"
                           y3="3.67963"
                           yFract="0.83177962"
                           z3="0.01114"
                           zFract="0.00066154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00151"
                           xFract="0.90510803"
                           y3="2.80927"
                           yFract="0.6350357"
                           z3="2.00311"
                           zFract="0.11895254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24042"
                           xFract="0.82400837"
                           y3="1.67793"
                           yFract="0.37929652"
                           z3="12.75686"
                           zFract="0.75755247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6500"
                           xFract="0.48525414"
                           y3="3.1675"
                           yFract="0.71601302"
                           z3="14.64857"
                           zFract="0.86988964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.44133"
                           xFract="0.23406321"
                           y3="2.8353"
                           yFract="0.64091902"
                           z3="8.52384"
                           zFract="0.50617911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.88497"
                           xFract="0.00611279"
                           y3="3.31894"
                           yFract="0.75024544"
                           z3="10.5054"
                           zFract="0.62385193"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61605"
                           xFract="0.30560095"
                           y3="3.77086"
                           yFract="0.85240217"
                           z3="4.10801"
                           zFract="0.24394977"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.30947"
                           xFract="0.05580653"
                           y3="1.02977"
                           yFract="0.23277928"
                           z3="6.2131"
                           zFract="0.36895829"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99308"
                           xFract="0.73449424"
                           y3="1.31435"
                           yFract="0.29710927"
                           z3="16.75054"
                           zFract="0.99471288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70236"
                           xFract="0.40905566"
                           y3="0.67059"
                           yFract="0.15158714"
                           z3="1.86547"
                           zFract="0.11077894"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73796"
                           xFract="0.29484392"
                           y3="3.88684"
                           yFract="0.8786194"
                           z3="12.76208"
                           zFract="0.75786245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3964"
                           xFract="0.94745571"
                           y3="0.76793"
                           yFract="0.17359142"
                           z3="14.73884"
                           zFract="0.87525023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50643"
                           xFract="0.7308838"
                           y3="0.39326"
                           yFract="0.08889713"
                           z3="8.43874"
                           zFract="0.50112554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83261"
                           xFract="0.48256257"
                           y3="1.09535"
                           yFract="0.2476041"
                           z3="10.86458"
                           zFract="0.64518145"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67103"
                           xFract="0.30454225"
                           y3="1.53221"
                           yFract="0.34635598"
                           z3="4.09777"
                           zFract="0.24334168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.67261"
                           xFract="0.02772629"
                           y3="3.14235"
                           yFract="0.71032735"
                           z3="6.40719"
                           zFract="0.38048412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.6602"
                           xFract="0.71836999"
                           y3="3.4803"
                           yFract="0.78672163"
                           z3="16.82782"
                           zFract="0.99930207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29793"
                           xFract="0.37157442"
                           y3="2.77151"
                           yFract="0.62649946"
                           z3="2.05697"
                           zFract="0.12215096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51204"
                           xFract="0.29000178"
                           y3="1.67894"
                           yFract="0.37952423"
                           z3="12.74318"
                           zFract="0.75674009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13349"
                           xFract="0.96822301"
                           y3="3.13909"
                           yFract="0.70959149"
                           z3="14.71691"
                           zFract="0.87394794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.0410"
                           xFract="0.69775687"
                           y3="2.63836"
                           yFract="0.59640131"
                           z3="8.56422"
                           zFract="0.50857703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75851"
                           xFract="0.54075223"
                           y3="3.47058"
                           yFract="0.78452423"
                           z3="10.56122"
                           zFract="0.62716674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s7s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s14s19;s11s17s20s25;s6s8s14s21s24;s5s6s13s14s22s27;s2s7s15s23;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.981">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91074"
                           xFract="0.81085923"
                           y3="3.86466"
                           yFract="0.8736062"
                           z3="4.0560"
                           zFract="0.24086122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.07156"
                           xFract="0.52513716"
                           y3="1.05816"
                           yFract="0.23919736"
                           z3="6.40073"
                           zFract="0.3801005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47268"
                           xFract="0.2644159"
                           y3="1.52074"
                           yFract="0.34376314"
                           z3="16.72859"
                           zFract="0.9934094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21731"
                           xFract="0.8800145"
                           y3="0.48143"
                           yFract="0.10882811"
                           z3="2.07649"
                           zFract="0.12331013"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95883"
                           xFract="0.83583147"
                           y3="4.00231"
                           yFract="0.90472197"
                           z3="12.50121"
                           zFract="0.74237097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76762"
                           xFract="0.46024738"
                           y3="1.01048"
                           yFract="0.22841923"
                           z3="14.86073"
                           zFract="0.88248853"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87661"
                           xFract="0.23621453"
                           y3="0.5716"
                           yFract="0.12921028"
                           z3="8.59445"
                           zFract="0.51037221"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.4697"
                           xFract="0.03418077"
                           y3="1.11596"
                           yFract="0.25226248"
                           z3="10.42502"
                           zFract="0.61907865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30091"
                           xFract="0.84192189"
                           y3="1.73165"
                           yFract="0.39143994"
                           z3="4.2605"
                           zFract="0.25300523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75384"
                           xFract="0.50283133"
                           y3="3.14316"
                           yFract="0.71051099"
                           z3="6.2053"
                           zFract="0.36849509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.71182"
                           xFract="0.27579984"
                           y3="3.67307"
                           yFract="0.83029673"
                           z3="0.01319"
                           zFract="0.00078327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00605"
                           xFract="0.90456703"
                           y3="2.79662"
                           yFract="0.63217617"
                           z3="2.00127"
                           zFract="0.11884328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25307"
                           xFract="0.82831128"
                           y3="1.69409"
                           yFract="0.38294949"
                           z3="12.76737"
                           zFract="0.75817659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.65724"
                           xFract="0.48735189"
                           y3="3.17352"
                           yFract="0.71737384"
                           z3="14.65685"
                           zFract="0.87038134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.43361"
                           xFract="0.23634195"
                           y3="2.84209"
                           yFract="0.6424539"
                           z3="8.52136"
                           zFract="0.50603184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.89365"
                           xFract="0.00544095"
                           y3="3.32803"
                           yFract="0.75230024"
                           z3="10.51578"
                           zFract="0.62446833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61427"
                           xFract="0.30526109"
                           y3="3.76477"
                           yFract="0.85102552"
                           z3="4.10796"
                           zFract="0.2439468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.32286"
                           xFract="0.05316264"
                           y3="1.02957"
                           yFract="0.23273406"
                           z3="6.2103"
                           zFract="0.36879201"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99084"
                           xFract="0.73407833"
                           y3="1.31455"
                           yFract="0.29715448"
                           z3="16.73853"
                           zFract="0.99399968"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70466"
                           xFract="0.40932508"
                           y3="0.66899"
                           yFract="0.15122546"
                           z3="1.8515"
                           zFract="0.10994934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74211"
                           xFract="0.29377832"
                           y3="3.8846"
                           yFract="0.87811305"
                           z3="12.76465"
                           zFract="0.75801507"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39198"
                           xFract="0.94655652"
                           y3="0.76763"
                           yFract="0.17352361"
                           z3="14.74834"
                           zFract="0.87581437"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50934"
                           xFract="0.73029045"
                           y3="0.38297"
                           yFract="0.08657108"
                           z3="8.43842"
                           zFract="0.50110653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82822"
                           xFract="0.48346975"
                           y3="1.11098"
                           yFract="0.25113726"
                           z3="10.85752"
                           zFract="0.6447622"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67408"
                           xFract="0.30540607"
                           y3="1.53457"
                           yFract="0.34688945"
                           z3="4.09481"
                           zFract="0.24316591"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6788"
                           xFract="0.02609406"
                           y3="3.13863"
                           yFract="0.70948644"
                           z3="6.40346"
                           zFract="0.38026261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66385"
                           xFract="0.71823684"
                           y3="3.4728"
                           yFract="0.78502626"
                           z3="16.8351"
                           zFract="0.99973438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29434"
                           xFract="0.37043083"
                           y3="2.76761"
                           yFract="0.62561787"
                           z3="2.0490"
                           zFract="0.12167767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50963"
                           xFract="0.29017875"
                           y3="1.68468"
                           yFract="0.38082176"
                           z3="12.74925"
                           zFract="0.75710056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12678"
                           xFract="0.96637482"
                           y3="3.13436"
                           yFract="0.70852227"
                           z3="14.71815"
                           zFract="0.87402157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04238"
                           xFract="0.69875942"
                           y3="2.64484"
                           yFract="0.59786611"
                           z3="8.5665"
                           zFract="0.50871243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.74956"
                           xFract="0.53912559"
                           y3="3.47169"
                           yFract="0.78477514"
                           z3="10.5544"
                           zFract="0.62676174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s3s14s19;s11s17s20s25;s6s8s14s21s24;s5s6s13s14s22s27;s2s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.982">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90739"
                           xFract="0.81082619"
                           y3="3.87017"
                           yFract="0.87485173"
                           z3="4.05321"
                           zFract="0.24069553"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.07693"
                           xFract="0.52631275"
                           y3="1.05926"
                           yFract="0.23944601"
                           z3="6.3951"
                           zFract="0.37976616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47555"
                           xFract="0.26394357"
                           y3="1.51159"
                           yFract="0.34169478"
                           z3="16.72763"
                           zFract="0.99335239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21252"
                           xFract="0.87886317"
                           y3="0.47954"
                           yFract="0.10840087"
                           z3="2.07341"
                           zFract="0.12312723"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95703"
                           xFract="0.83527226"
                           y3="4.00048"
                           yFract="0.9043083"
                           z3="12.50882"
                           zFract="0.74282288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77682"
                           xFract="0.46274126"
                           y3="1.01661"
                           yFract="0.22980492"
                           z3="14.86435"
                           zFract="0.8827035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.88136"
                           xFract="0.2362696"
                           y3="0.56386"
                           yFract="0.12746066"
                           z3="8.60318"
                           zFract="0.51089063"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.47556"
                           xFract="0.03297143"
                           y3="1.11541"
                           yFract="0.25213815"
                           z3="10.42844"
                           zFract="0.61928174"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3161"
                           xFract="0.84392241"
                           y3="1.72304"
                           yFract="0.38949365"
                           z3="4.25672"
                           zFract="0.25278076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75238"
                           xFract="0.50297727"
                           y3="3.14698"
                           yFract="0.7113745"
                           z3="6.19997"
                           zFract="0.36817858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.7182"
                           xFract="0.27370995"
                           y3="3.66563"
                           yFract="0.82861492"
                           z3="0.0140"
                           zFract="0.00083138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01018"
                           xFract="0.90395708"
                           y3="2.78407"
                           yFract="0.62933925"
                           z3="1.99964"
                           zFract="0.11874648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26433"
                           xFract="0.8323206"
                           y3="1.71006"
                           yFract="0.38655951"
                           z3="12.77716"
                           zFract="0.75875796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66313"
                           xFract="0.48914467"
                           y3="3.17918"
                           yFract="0.71865328"
                           z3="14.66522"
                           zFract="0.87087838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4265"
                           xFract="0.2383713"
                           y3="2.84773"
                           yFract="0.64372882"
                           z3="8.51831"
                           zFract="0.50585072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.90132"
                           xFract="0.00488771"
                           y3="3.33642"
                           yFract="0.75419679"
                           z3="10.52669"
                           zFract="0.62511621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61226"
                           xFract="0.30510189"
                           y3="3.75988"
                           yFract="0.84992014"
                           z3="4.10822"
                           zFract="0.24396224"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.33755"
                           xFract="0.05011619"
                           y3="1.02806"
                           yFract="0.23239273"
                           z3="6.20845"
                           zFract="0.36868215"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99048"
                           xFract="0.73416948"
                           y3="1.31598"
                           yFract="0.29747773"
                           z3="16.72764"
                           zFract="0.99335298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70654"
                           xFract="0.40952245"
                           y3="0.66748"
                           yFract="0.15088412"
                           z3="1.83952"
                           zFract="0.10923792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74523"
                           xFract="0.29298556"
                           y3="3.88299"
                           yFract="0.87774911"
                           z3="12.76656"
                           zFract="0.75812849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38752"
                           xFract="0.94577948"
                           y3="0.76848"
                           yFract="0.17371575"
                           z3="14.75785"
                           zFract="0.87637911"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51164"
                           xFract="0.7297167"
                           y3="0.37391"
                           yFract="0.08452307"
                           z3="8.43721"
                           zFract="0.50103468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82563"
                           xFract="0.48474851"
                           y3="1.12678"
                           yFract="0.25470884"
                           z3="10.84947"
                           zFract="0.64428415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.67808"
                           xFract="0.3064796"
                           y3="1.53714"
                           yFract="0.3474704"
                           z3="4.09178"
                           zFract="0.24298597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6858"
                           xFract="0.02438802"
                           y3="3.13566"
                           yFract="0.70881507"
                           z3="6.39961"
                           zFract="0.38003399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.66943"
                           xFract="0.71866236"
                           y3="3.4669"
                           yFract="0.78369256"
                           z3="0.00289"
                           zFract="0.00017162"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29163"
                           xFract="0.3694742"
                           y3="2.76384"
                           yFract="0.62476566"
                           z3="2.04114"
                           zFract="0.12121091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50831"
                           xFract="0.29065839"
                           y3="1.69121"
                           yFract="0.38229786"
                           z3="12.75513"
                           zFract="0.75744973"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1206"
                           xFract="0.96459421"
                           y3="3.12931"
                           yFract="0.70738072"
                           z3="14.72017"
                           zFract="0.87414153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04458"
                           xFract="0.69989086"
                           y3="2.65104"
                           yFract="0.59926762"
                           z3="8.56779"
                           zFract="0.50878903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73955"
                           xFract="0.53721233"
                           y3="3.4721"
                           yFract="0.78486782"
                           z3="10.54788"
                           zFract="0.62637456"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
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                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
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                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s11s12;s11s17s20s25s27;s6s8s14s21s24;s5s6s13s14s22;s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.983">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90433"
                           xFract="0.81071655"
                           y3="3.8745"
                           yFract="0.87583053"
                           z3="4.05212"
                           zFract="0.24063081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.08288"
                           xFract="0.52751937"
                           y3="1.05963"
                           yFract="0.23952965"
                           z3="6.38932"
                           zFract="0.37942292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47689"
                           xFract="0.26301687"
                           y3="1.50107"
                           yFract="0.33931674"
                           z3="16.72755"
                           zFract="0.99334764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20776"
                           xFract="0.87786577"
                           y3="0.47896"
                           yFract="0.10826976"
                           z3="2.06898"
                           zFract="0.12286416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95449"
                           xFract="0.83446985"
                           y3="3.99778"
                           yFract="0.90369797"
                           z3="12.51737"
                           zFract="0.74333061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78609"
                           xFract="0.46510869"
                           y3="1.0215"
                           yFract="0.23091031"
                           z3="14.86556"
                           zFract="0.88277536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.88629"
                           xFract="0.23628078"
                           y3="0.55542"
                           yFract="0.1255528"
                           z3="8.61051"
                           zFract="0.51132591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.48308"
                           xFract="0.03157727"
                           y3="1.1161"
                           yFract="0.25229412"
                           z3="10.43313"
                           zFract="0.61956025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33023"
                           xFract="0.8456024"
                           y3="1.71343"
                           yFract="0.38732131"
                           z3="4.25279"
                           zFract="0.25254738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75178"
                           xFract="0.50341589"
                           y3="3.1519"
                           yFract="0.71248666"
                           z3="6.19499"
                           zFract="0.36788285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.72615"
                           xFract="0.27121438"
                           y3="3.65732"
                           yFract="0.82673644"
                           z3="0.01349"
                           zFract="0.00080109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01383"
                           xFract="0.90327124"
                           y3="2.77168"
                           yFract="0.62653849"
                           z3="1.99826"
                           zFract="0.11866453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27409"
                           xFract="0.83599446"
                           y3="1.72566"
                           yFract="0.39008589"
                           z3="12.78613"
                           zFract="0.75929063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66758"
                           xFract="0.49061146"
                           y3="3.18445"
                           yFract="0.71984456"
                           z3="14.67367"
                           zFract="0.87138018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.42008"
                           xFract="0.24012316"
                           y3="2.85211"
                           yFract="0.64471892"
                           z3="8.51466"
                           zFract="0.50563396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.90795"
                           xFract="0.00445556"
                           y3="3.34408"
                           yFract="0.75592833"
                           z3="10.53807"
                           zFract="0.625792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.61006"
                           xFract="0.3051189"
                           y3="3.75622"
                           yFract="0.8490928"
                           z3="4.10876"
                           zFract="0.24399431"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.35335"
                           xFract="0.04671002"
                           y3="1.02529"
                           yFract="0.23176656"
                           z3="6.20754"
                           zFract="0.36862811"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99209"
                           xFract="0.7347774"
                           y3="1.31857"
                           yFract="0.2980632"
                           z3="16.71806"
                           zFract="0.99278409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70798"
                           xFract="0.40964499"
                           y3="0.66607"
                           yFract="0.15056539"
                           z3="1.82958"
                           zFract="0.10864765"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74724"
                           xFract="0.29250053"
                           y3="3.88218"
                           yFract="0.87756601"
                           z3="12.76783"
                           zFract="0.75820391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38314"
                           xFract="0.94514808"
                           y3="0.77048"
                           yFract="0.17416785"
                           z3="14.76729"
                           zFract="0.8769397"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51338"
                           xFract="0.72918704"
                           y3="0.36621"
                           yFract="0.08278249"
                           z3="8.4351"
                           zFract="0.50090938"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82484"
                           xFract="0.4864"
                           y3="1.14276"
                           yFract="0.25832112"
                           z3="10.84059"
                           zFract="0.64375683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.6831"
                           xFract="0.30777316"
                           y3="1.53989"
                           yFract="0.34809204"
                           z3="4.0887"
                           zFract="0.24280307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.6936"
                           xFract="0.02261353"
                           y3="3.13347"
                           yFract="0.70832002"
                           z3="6.39564"
                           zFract="0.37979823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.67684"
                           xFract="0.71962471"
                           y3="3.46258"
                           yFract="0.78271603"
                           z3="0.01032"
                           zFract="0.00061284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28984"
                           xFract="0.36870898"
                           y3="2.76017"
                           yFract="0.62393605"
                           z3="2.03345"
                           zFract="0.12075425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50817"
                           xFract="0.29145155"
                           y3="1.69847"
                           yFract="0.38393899"
                           z3="12.76081"
                           zFract="0.75778703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11504"
                           xFract="0.96291577"
                           y3="3.12409"
                           yFract="0.70620074"
                           z3="14.72301"
                           zFract="0.87431018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.04765"
                           xFract="0.70115193"
                           y3="2.65688"
                           yFract="0.60058775"
                           z3="8.56812"
                           zFract="0.50880863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72851"
                           xFract="0.53502848"
                           y3="3.4719"
                           yFract="0.7848226"
                           z3="10.54179"
                           zFract="0.62601291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s11s12;s11s17s20s25s27;s6s8s14s21s24;s5s6s13s14s22;s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.984">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90166"
                           xFract="0.81054423"
                           y3="3.8776"
                           yFract="0.87653128"
                           z3="4.0527"
                           zFract="0.24066525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.08926"
                           xFract="0.52872766"
                           y3="1.05927"
                           yFract="0.23944828"
                           z3="6.3834"
                           zFract="0.37907137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47673"
                           xFract="0.26164959"
                           y3="1.48925"
                           yFract="0.33664483"
                           z3="16.72833"
                           zFract="0.99339396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20308"
                           xFract="0.87702532"
                           y3="0.47963"
                           yFract="0.10842121"
                           z3="2.06319"
                           zFract="0.12252033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.95113"
                           xFract="0.83341762"
                           y3="3.99429"
                           yFract="0.90290905"
                           z3="12.52682"
                           zFract="0.74389179"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7953"
                           xFract="0.46731744"
                           y3="1.02509"
                           yFract="0.23172183"
                           z3="14.86422"
                           zFract="0.88269578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.8914"
                           xFract="0.23625713"
                           y3="0.54636"
                           yFract="0.12350479"
                           z3="8.61642"
                           zFract="0.51167687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.49228"
                           xFract="0.02999663"
                           y3="1.11805"
                           yFract="0.25273492"
                           z3="10.43906"
                           zFract="0.6199124"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34323"
                           xFract="0.84695267"
                           y3="1.70286"
                           yFract="0.38493197"
                           z3="4.24867"
                           zFract="0.25230272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75199"
                           xFract="0.50412498"
                           y3="3.15781"
                           yFract="0.71382261"
                           z3="6.19038"
                           zFract="0.36760909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.73554"
                           xFract="0.26833858"
                           y3="3.64814"
                           yFract="0.82466131"
                           z3="0.01162"
                           zFract="0.00069004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01697"
                           xFract="0.90251042"
                           y3="2.75951"
                           yFract="0.62378746"
                           z3="1.99719"
                           zFract="0.11860099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28224"
                           xFract="0.83929775"
                           y3="1.74077"
                           yFract="0.39350151"
                           z3="12.79418"
                           zFract="0.75976868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67049"
                           xFract="0.49172705"
                           y3="3.18928"
                           yFract="0.72093639"
                           z3="14.6822"
                           zFract="0.87188672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41445"
                           xFract="0.24156326"
                           y3="2.8551"
                           yFract="0.64539481"
                           z3="8.51038"
                           zFract="0.5053798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91353"
                           xFract="0.00414872"
                           y3="3.35103"
                           yFract="0.75749938"
                           z3="10.5499"
                           zFract="0.62649451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.6077"
                           xFract="0.30530625"
                           y3="3.75379"
                           yFract="0.8485435"
                           z3="4.10952"
                           zFract="0.24403944"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.3701"
                           xFract="0.04298225"
                           y3="1.02132"
                           yFract="0.23086914"
                           z3="6.20756"
                           zFract="0.3686293"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99568"
                           xFract="0.73589387"
                           y3="1.32223"
                           yFract="0.29889054"
                           z3="16.70996"
                           zFract="0.99230308"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70898"
                           xFract="0.40968591"
                           y3="0.6647"
                           yFract="0.15025571"
                           z3="1.82172"
                           zFract="0.10818089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74812"
                           xFract="0.29234408"
                           y3="3.88232"
                           yFract="0.87759765"
                           z3="12.76847"
                           zFract="0.75824191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37896"
                           xFract="0.94468582"
                           y3="0.77363"
                           yFract="0.1748799"
                           z3="14.77659"
                           zFract="0.87749197"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.5146"
                           xFract="0.72872059"
                           y3="0.35997"
                           yFract="0.08137194"
                           z3="8.43206"
                           zFract="0.50072885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82584"
                           xFract="0.48842225"
                           y3="1.15892"
                           yFract="0.26197408"
                           z3="10.83099"
                           zFract="0.64318674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.68918"
                           xFract="0.30928893"
                           y3="1.54277"
                           yFract="0.34874307"
                           z3="4.08559"
                           zFract="0.24261839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.70215"
                           xFract="0.02078602"
                           y3="3.13211"
                           yFract="0.70801259"
                           z3="6.39156"
                           zFract="0.37955594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.68594"
                           xFract="0.72109309"
                           y3="3.45981"
                           yFract="0.78208987"
                           z3="0.01783"
                           zFract="0.00105882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28899"
                           xFract="0.36813795"
                           y3="2.75659"
                           yFract="0.6231268"
                           z3="2.02596"
                           zFract="0.12030946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50929"
                           xFract="0.2925637"
                           y3="1.70637"
                           yFract="0.38572478"
                           z3="12.76628"
                           zFract="0.75811186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11014"
                           xFract="0.96136314"
                           y3="3.11884"
                           yFract="0.70501397"
                           z3="14.7267"
                           zFract="0.87452931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05164"
                           xFract="0.70253997"
                           y3="2.66225"
                           yFract="0.60180164"
                           z3="8.56749"
                           zFract="0.50877122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71646"
                           xFract="0.53258248"
                           y3="3.47113"
                           yFract="0.78464854"
                           z3="10.53625"
                           zFract="0.62568392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s11s12;s11s17s20s25s27;s6s8s14s21s24;s5s6s13s14s19s22;s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.985">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89945"
                           xFract="0.81031843"
                           y3="3.87943"
                           yFract="0.87694495"
                           z3="4.05486"
                           zFract="0.24079352"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.09591"
                           xFract="0.52990404"
                           y3="1.05816"
                           yFract="0.23919736"
                           z3="6.37734"
                           zFract="0.37871151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.47513"
                           xFract="0.25986252"
                           y3="1.47621"
                           yFract="0.33369714"
                           z3="16.72996"
                           zFract="0.99349075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19852"
                           xFract="0.87634173"
                           y3="0.48148"
                           yFract="0.1088394"
                           z3="2.05609"
                           zFract="0.1220987"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94691"
                           xFract="0.83211792"
                           y3="3.9901"
                           yFract="0.9019619"
                           z3="12.53715"
                           zFract="0.74450522"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80428"
                           xFract="0.46932859"
                           y3="1.02733"
                           yFract="0.23222818"
                           z3="14.86026"
                           zFract="0.88246062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89665"
                           xFract="0.23620099"
                           y3="0.53677"
                           yFract="0.12133697"
                           z3="8.62094"
                           zFract="0.51194529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.50311"
                           xFract="0.02823705"
                           y3="1.12124"
                           yFract="0.25345601"
                           z3="10.4462"
                           zFract="0.6203364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35506"
                           xFract="0.8479733"
                           y3="1.6914"
                           yFract="0.38234144"
                           z3="4.24434"
                           zFract="0.25204558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75296"
                           xFract="0.50508344"
                           y3="3.16461"
                           yFract="0.71535975"
                           z3="6.18615"
                           zFract="0.36735789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.74623"
                           xFract="0.26511673"
                           y3="3.63815"
                           yFract="0.82240306"
                           z3="0.00836"
                           zFract="0.00049645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01956"
                           xFract="0.90167133"
                           y3="2.7476"
                           yFract="0.62109521"
                           z3="1.99649"
                           zFract="0.11855942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28872"
                           xFract="0.84220065"
                           y3="1.75523"
                           yFract="0.39677019"
                           z3="12.80119"
                           zFract="0.76018496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.67181"
                           xFract="0.49247938"
                           y3="3.19365"
                           yFract="0.72192422"
                           z3="14.69083"
                           zFract="0.8723992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40966"
                           xFract="0.24267165"
                           y3="2.85661"
                           yFract="0.64573615"
                           z3="8.50543"
                           zFract="0.50508585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91808"
                           xFract="0.00396666"
                           y3="3.3573"
                           yFract="0.75891671"
                           z3="10.56212"
                           zFract="0.62722018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60521"
                           xFract="0.30565921"
                           y3="3.7526"
                           yFract="0.8482745"
                           z3="4.11047"
                           zFract="0.24409586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.38762"
                           xFract="0.03897716"
                           y3="1.01623"
                           yFract="0.22971854"
                           z3="6.2085"
                           zFract="0.36868512"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00121"
                           xFract="0.73749975"
                           y3="1.32686"
                           yFract="0.29993715"
                           z3="16.70347"
                           zFract="0.99191767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70951"
                           xFract="0.40963482"
                           y3="0.66333"
                           yFract="0.14994602"
                           z3="1.81597"
                           zFract="0.10783943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74781"
                           xFract="0.29254378"
                           y3="3.88355"
                           yFract="0.8778757"
                           z3="12.76852"
                           zFract="0.75824488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3751"
                           xFract="0.94441504"
                           y3="0.77792"
                           yFract="0.17584966"
                           z3="14.78566"
                           zFract="0.87803058"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51535"
                           xFract="0.72833959"
                           y3="0.3553"
                           yFract="0.08031628"
                           z3="8.4281"
                           zFract="0.50049369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.82858"
                           xFract="0.49080547"
                           y3="1.17526"
                           yFract="0.26566774"
                           z3="10.82079"
                           zFract="0.64258102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.69637"
                           xFract="0.31103555"
                           y3="1.54577"
                           yFract="0.34942122"
                           z3="4.08249"
                           zFract="0.2424343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.71141"
                           xFract="0.01891899"
                           y3="3.13163"
                           yFract="0.70790409"
                           z3="6.38736"
                           zFract="0.37930653"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.69658"
                           xFract="0.72303023"
                           y3="3.45852"
                           yFract="0.78179827"
                           z3="0.0254"
                           zFract="0.00150835"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.28911"
                           xFract="0.36776924"
                           y3="2.75312"
                           yFract="0.6223424"
                           z3="2.0187"
                           zFract="0.11987834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51173"
                           xFract="0.29399643"
                           y3="1.71482"
                           yFract="0.3876349"
                           z3="12.77149"
                           zFract="0.75842125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10595"
                           xFract="0.95995968"
                           y3="3.11368"
                           yFract="0.70384755"
                           z3="14.73127"
                           zFract="0.87480069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.05656"
                           xFract="0.70404792"
                           y3="2.66707"
                           yFract="0.6028912"
                           z3="8.56592"
                           zFract="0.50867798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70344"
                           xFract="0.52989122"
                           y3="3.46987"
                           yFract="0.78436372"
                           z3="10.53136"
                           zFract="0.62539353"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s11s12;s11s17s20s25s27;s6s8s14s21s24;s5s6s13s14s19s22;s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.986">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89779"
                           xFract="0.81005562"
                           y3="3.87998"
                           yFract="0.87706928"
                           z3="4.05851"
                           zFract="0.24101027"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.10267"
                           xFract="0.53101831"
                           y3="1.05631"
                           yFract="0.23877917"
                           z3="6.37115"
                           zFract="0.37834392"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4722"
                           xFract="0.25768962"
                           y3="1.46206"
                           yFract="0.33049853"
                           z3="16.7324"
                           zFract="0.99363565"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19413"
                           xFract="0.87581236"
                           y3="0.4844"
                           yFract="0.10949947"
                           z3="2.04775"
                           zFract="0.12160344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.94178"
                           xFract="0.83057112"
                           y3="3.9853"
                           yFract="0.90087686"
                           z3="12.54834"
                           zFract="0.74516973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81291"
                           xFract="0.47111298"
                           y3="1.02817"
                           yFract="0.23241807"
                           z3="14.85368"
                           zFract="0.88206988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90198"
                           xFract="0.2361119"
                           y3="0.52675"
                           yFract="0.11907195"
                           z3="8.62409"
                           zFract="0.51213235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.51551"
                           xFract="0.02630574"
                           y3="1.12563"
                           yFract="0.25444837"
                           z3="10.45449"
                           zFract="0.62082869"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.36566"
                           xFract="0.84866271"
                           y3="1.67914"
                           yFract="0.37957007"
                           z3="4.23975"
                           zFract="0.25177301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75461"
                           xFract="0.50626093"
                           y3="3.17217"
                           yFract="0.71706869"
                           z3="6.18232"
                           zFract="0.36713045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.75809"
                           xFract="0.26157768"
                           y3="3.62738"
                           yFract="0.81996851"
                           z3="0.00373"
                           zFract="0.0002215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02156"
                           xFract="0.90075515"
                           y3="2.73603"
                           yFract="0.61847981"
                           z3="1.99622"
                           zFract="0.11854339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29349"
                           xFract="0.84468176"
                           y3="1.76892"
                           yFract="0.39986481"
                           z3="12.8071"
                           zFract="0.76053592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6715"
                           xFract="0.4928561"
                           y3="3.19752"
                           yFract="0.72279904"
                           z3="14.69959"
                           zFract="0.87291941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40575"
                           xFract="0.24342578"
                           y3="2.85651"
                           yFract="0.64571354"
                           z3="8.49977"
                           zFract="0.50474974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92161"
                           xFract="0.00391081"
                           y3="3.36292"
                           yFract="0.76018711"
                           z3="10.57468"
                           zFract="0.62796605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.60262"
                           xFract="0.30616963"
                           y3="3.75263"
                           yFract="0.84828128"
                           z3="4.11156"
                           zFract="0.24416059"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.40573"
                           xFract="0.03474014"
                           y3="1.01011"
                           yFract="0.22833512"
                           z3="6.21036"
                           zFract="0.36879558"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0086"
                           xFract="0.73956809"
                           y3="1.33236"
                           yFract="0.30118043"
                           z3="16.69872"
                           zFract="0.9916356"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70958"
                           xFract="0.40948689"
                           y3="0.6619"
                           yFract="0.14962277"
                           z3="1.81232"
                           zFract="0.10762268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.7463"
                           xFract="0.29311517"
                           y3="3.88599"
                           yFract="0.87842726"
                           z3="12.76798"
                           zFract="0.75821282"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37165"
                           xFract="0.94435112"
                           y3="0.78333"
                           yFract="0.17707259"
                           z3="14.79439"
                           zFract="0.878549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51566"
                           xFract="0.72805781"
                           y3="0.35227"
                           yFract="0.07963135"
                           z3="8.42325"
                           zFract="0.50020568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83301"
                           xFract="0.49353989"
                           y3="1.19178"
                           yFract="0.26940208"
                           z3="10.81005"
                           zFract="0.64194324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.70468"
                           xFract="0.31300934"
                           y3="1.54884"
                           yFract="0.35011519"
                           z3="4.07946"
                           zFract="0.24225436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.72132"
                           xFract="0.01702643"
                           y3="3.13205"
                           yFract="0.70799903"
                           z3="6.38301"
                           zFract="0.37904821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.70859"
                           xFract="0.72539493"
                           y3="3.45864"
                           yFract="0.7818254"
                           z3="0.03298"
                           zFract="0.00195848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.2902"
                           xFract="0.36760399"
                           y3="2.74977"
                           yFract="0.62158514"
                           z3="2.0117"
                           zFract="0.11946265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51553"
                           xFract="0.29574852"
                           y3="1.72374"
                           yFract="0.38965127"
                           z3="12.77643"
                           zFract="0.75871461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1025"
                           xFract="0.95872708"
                           y3="3.10875"
                           yFract="0.70273313"
                           z3="14.73672"
                           zFract="0.87512433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06244"
                           xFract="0.70567372"
                           y3="2.67127"
                           yFract="0.60384061"
                           z3="8.56345"
                           zFract="0.50853131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68953"
                           xFract="0.52697711"
                           y3="3.46818"
                           yFract="0.78398169"
                           z3="10.52721"
                           zFract="0.62514709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a28" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;;s1s4s9;s5s6;s3s5s6;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s11s12;s11s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15;s5s8s15s16s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.987">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89676"
                           xFract="0.80977035"
                           y3="3.87924"
                           yFract="0.876902"
                           z3="4.06352"
                           zFract="0.24130778"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.10939"
                           xFract="0.53203885"
                           y3="1.0537"
                           yFract="0.23818918"
                           z3="6.36484"
                           zFract="0.37796921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4681"
                           xFract="0.25517579"
                           y3="1.44692"
                           yFract="0.32707614"
                           z3="16.7356"
                           zFract="0.99382568"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18996"
                           xFract="0.87543682"
                           y3="0.4883"
                           yFract="0.11038106"
                           z3="2.03829"
                           zFract="0.12104167"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.93573"
                           xFract="0.82878771"
                           y3="3.9800"
                           yFract="0.89967879"
                           z3="12.56035"
                           zFract="0.74588293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82107"
                           xFract="0.47264599"
                           y3="1.0276"
                           yFract="0.23228922"
                           z3="14.84453"
                           zFract="0.88152651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90734"
                           xFract="0.23599026"
                           y3="0.51639"
                           yFract="0.11673008"
                           z3="8.62593"
                           zFract="0.51224161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.5294"
                           xFract="0.02421386"
                           y3="1.13118"
                           yFract="0.25570294"
                           z3="10.46388"
                           zFract="0.62138631"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37503"
                           xFract="0.84902997"
                           y3="1.66616"
                           yFract="0.37663595"
                           z3="4.23489"
                           zFract="0.25148441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75686"
                           xFract="0.50762481"
                           y3="3.18034"
                           yFract="0.71891552"
                           z3="6.17893"
                           zFract="0.36692914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.77092"
                           xFract="0.25777188"
                           y3="3.61593"
                           yFract="0.81738023"
                           z3="16.83734"
                           zFract="0.9998674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02296"
                           xFract="0.89976674"
                           y3="2.72486"
                           yFract="0.61595484"
                           z3="1.99646"
                           zFract="0.11855764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29651"
                           xFract="0.84671743"
                           y3="1.7817"
                           yFract="0.40275373"
                           z3="12.81181"
                           zFract="0.76081561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66952"
                           xFract="0.49284599"
                           y3="3.20086"
                           yFract="0.72355404"
                           z3="14.70851"
                           zFract="0.87344911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40276"
                           xFract="0.24380655"
                           y3="2.8547"
                           yFract="0.64530439"
                           z3="8.49336"
                           zFract="0.50436909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92418"
                           xFract="0.00397734"
                           y3="3.36796"
                           yFract="0.7613264"
                           z3="10.58754"
                           zFract="0.62872972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59999"
                           xFract="0.30682012"
                           y3="3.75383"
                           yFract="0.84855254"
                           z3="4.11276"
                           zFract="0.24423185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.42423"
                           xFract="0.03032054"
                           y3="1.00305"
                           yFract="0.2267392"
                           z3="6.21311"
                           zFract="0.36895888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01771"
                           xFract="0.74205565"
                           y3="1.33859"
                           yFract="0.30258872"
                           z3="16.69578"
                           zFract="0.99146101"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7092"
                           xFract="0.40923392"
                           y3="0.66032"
                           yFract="0.14926561"
                           z3="1.81075"
                           zFract="0.10752945"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.74358"
                           xFract="0.29407376"
                           y3="3.88976"
                           yFract="0.87927947"
                           z3="12.76689"
                           zFract="0.75814809"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36872"
                           xFract="0.94450993"
                           y3="0.78981"
                           yFract="0.17853739"
                           z3="14.80265"
                           zFract="0.87903951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51557"
                           xFract="0.727891"
                           y3="0.35095"
                           yFract="0.07933297"
                           z3="8.41754"
                           zFract="0.4998666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.83903"
                           xFract="0.49660139"
                           y3="1.20844"
                           yFract="0.27316808"
                           z3="10.79886"
                           zFract="0.64127873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.71411"
                           xFract="0.31520804"
                           y3="1.55196"
                           yFract="0.35082047"
                           z3="4.07653"
                           zFract="0.24208037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.73181"
                           xFract="0.01512544"
                           y3="3.1334"
                           yFract="0.70830419"
                           z3="6.37851"
                           zFract="0.37878098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.72177"
                           xFract="0.72813899"
                           y3="3.46009"
                           yFract="0.78215317"
                           z3="0.04054"
                           zFract="0.00240742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29229"
                           xFract="0.36765146"
                           y3="2.74657"
                           yFract="0.62086178"
                           z3="2.00501"
                           zFract="0.11906537"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52069"
                           xFract="0.2978098"
                           y3="1.73304"
                           yFract="0.39175353"
                           z3="12.78102"
                           zFract="0.75898718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0998"
                           xFract="0.95768312"
                           y3="3.10419"
                           yFract="0.70170234"
                           z3="14.74304"
                           zFract="0.87549964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.06929"
                           xFract="0.70741369"
                           y3="2.6748"
                           yFract="0.60463857"
                           z3="8.56012"
                           zFract="0.50833356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67478"
                           xFract="0.52385901"
                           y3="3.46614"
                           yFract="0.78352055"
                           z3="10.52386"
                           zFract="0.62494815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;s3;s1s4s9;s5s6;s3s5s6s11;s7s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.988">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89646"
                           xFract="0.80948444"
                           y3="3.87723"
                           yFract="0.87644764"
                           z3="4.06972"
                           zFract="0.24167596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.11587"
                           xFract="0.53292878"
                           y3="1.05035"
                           yFract="0.23743192"
                           z3="6.3584"
                           zFract="0.37758677"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.46302"
                           xFract="0.25237177"
                           y3="1.43091"
                           yFract="0.32345708"
                           z3="16.73951"
                           zFract="0.99405787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18608"
                           xFract="0.87521412"
                           y3="0.49305"
                           yFract="0.1114548"
                           z3="2.02785"
                           zFract="0.1204217"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.92876"
                           xFract="0.82678012"
                           y3="3.97431"
                           yFract="0.89839257"
                           z3="12.57315"
                           zFract="0.74664305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82867"
                           xFract="0.47390776"
                           y3="1.0256"
                           yFract="0.23183712"
                           z3="14.83296"
                           zFract="0.88083944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91266"
                           xFract="0.2358348"
                           y3="0.5058"
                           yFract="0.11433621"
                           z3="8.6265"
                           zFract="0.51227546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.54464"
                           xFract="0.02198089"
                           y3="1.13782"
                           yFract="0.25720391"
                           z3="10.47429"
                           zFract="0.62200449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38314"
                           xFract="0.84908387"
                           y3="1.65259"
                           yFract="0.37356845"
                           z3="4.22972"
                           zFract="0.25117739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.75961"
                           xFract="0.50914083"
                           y3="3.18899"
                           yFract="0.72087085"
                           z3="6.17602"
                           zFract="0.36675633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.78454"
                           xFract="0.25374813"
                           y3="3.60392"
                           yFract="0.81466537"
                           z3="16.83012"
                           zFract="0.99943865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02374"
                           xFract="0.89871345"
                           y3="2.71419"
                           yFract="0.61354289"
                           z3="1.99727"
                           zFract="0.11860574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29781"
                           xFract="0.84830223"
                           y3="1.79347"
                           yFract="0.40541434"
                           z3="12.81527"
                           zFract="0.76102108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66588"
                           xFract="0.49244988"
                           y3="3.20366"
                           yFract="0.72418698"
                           z3="14.71763"
                           zFract="0.87399069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40068"
                           xFract="0.24380798"
                           y3="2.85111"
                           yFract="0.64449287"
                           z3="8.48616"
                           zFract="0.50394152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92582"
                           xFract="0.00416716"
                           y3="3.37248"
                           yFract="0.76234814"
                           z3="10.60062"
                           zFract="0.62950646"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59735"
                           xFract="0.30760029"
                           y3="3.75616"
                           yFract="0.84907924"
                           z3="4.11404"
                           zFract="0.24430786"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.44291"
                           xFract="0.02577301"
                           y3="0.99517"
                           yFract="0.22495792"
                           z3="6.21672"
                           zFract="0.36917326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02832"
                           xFract="0.74490468"
                           y3="1.34542"
                           yFract="0.30413265"
                           z3="16.69468"
                           zFract="0.99139569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70837"
                           xFract="0.40886799"
                           y3="0.65852"
                           yFract="0.14885872"
                           z3="1.81121"
                           zFract="0.10755677"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73966"
                           xFract="0.29542775"
                           y3="3.89495"
                           yFract="0.88045267"
                           z3="12.76527"
                           zFract="0.75805189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36638"
                           xFract="0.94489953"
                           y3="0.79731"
                           yFract="0.18023276"
                           z3="14.8103"
                           zFract="0.8794938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51513"
                           xFract="0.7278512"
                           y3="0.35136"
                           yFract="0.07942565"
                           z3="8.41105"
                           zFract="0.4994812"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.84652"
                           xFract="0.49996197"
                           y3="1.2252"
                           yFract="0.27695667"
                           z3="10.78728"
                           zFract="0.64059107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.72462"
                           xFract="0.31762043"
                           y3="1.5551"
                           yFract="0.35153027"
                           z3="4.07378"
                           zFract="0.24191706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.74282"
                           xFract="0.01323229"
                           y3="3.13572"
                           yFract="0.70882862"
                           z3="6.37383"
                           zFract="0.37850307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7359"
                           xFract="0.73120467"
                           y3="3.46274"
                           yFract="0.78275221"
                           z3="0.0480"
                           zFract="0.00285043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29534"
                           xFract="0.36790834"
                           y3="2.74356"
                           yFract="0.62018137"
                           z3="1.99863"
                           zFract="0.1186865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52722"
                           xFract="0.30016867"
                           y3="1.7426"
                           yFract="0.39391457"
                           z3="12.78523"
                           zFract="0.75923719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09787"
                           xFract="0.95684528"
                           y3="3.10012"
                           yFract="0.70078232"
                           z3="14.75018"
                           zFract="0.87592364"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.07707"
                           xFract="0.70925547"
                           y3="2.67762"
                           yFract="0.60527603"
                           z3="8.55597"
                           zFract="0.50808711"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.65932"
                           xFract="0.52056801"
                           y3="3.4638"
                           yFract="0.78299159"
                           z3="10.52138"
                           zFract="0.62480088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s1s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.989">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89698"
                           xFract="0.80921664"
                           y3="3.87396"
                           yFract="0.87570846"
                           z3="4.07694"
                           zFract="0.24210472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.12196"
                           xFract="0.53365984"
                           y3="1.04627"
                           yFract="0.23650964"
                           z3="6.35186"
                           zFract="0.3771984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45719"
                           xFract="0.24934181"
                           y3="1.4142"
                           yFract="0.31967979"
                           z3="16.74407"
                           zFract="0.99432866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18255"
                           xFract="0.87514245"
                           y3="0.49853"
                           yFract="0.11269355"
                           z3="2.01662"
                           zFract="0.11975482"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.9209"
                           xFract="0.82456891"
                           y3="3.96836"
                           yFract="0.89704757"
                           z3="12.58667"
                           zFract="0.74744592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83563"
                           xFract="0.47488712"
                           y3="1.02221"
                           yFract="0.23107081"
                           z3="14.81919"
                           zFract="0.88002173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91785"
                           xFract="0.23563806"
                           y3="0.49507"
                           yFract="0.1119107"
                           z3="8.62588"
                           zFract="0.51223864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.56109"
                           xFract="0.01962068"
                           y3="1.14543"
                           yFract="0.25892415"
                           z3="10.48563"
                           zFract="0.62267791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38997"
                           xFract="0.84883407"
                           y3="1.63855"
                           yFract="0.37039472"
                           z3="4.22424"
                           zFract="0.25085197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76275"
                           xFract="0.51076711"
                           y3="3.19794"
                           yFract="0.722894"
                           z3="6.17363"
                           zFract="0.3666144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.79868"
                           xFract="0.24957399"
                           y3="3.59148"
                           yFract="0.81185331"
                           z3="16.82178"
                           zFract="0.99894339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02389"
                           xFract="0.89760692"
                           y3="2.70414"
                           yFract="0.61127108"
                           z3="1.99873"
                           zFract="0.11869244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2974"
                           xFract="0.84942456"
                           y3="1.80411"
                           yFract="0.40781951"
                           z3="12.8174"
                           zFract="0.76114757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.66062"
                           xFract="0.4916722"
                           y3="3.20589"
                           yFract="0.72469107"
                           z3="14.7270"
                           zFract="0.87454712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.3995"
                           xFract="0.24342186"
                           y3="2.84565"
                           yFract="0.64325864"
                           z3="8.47817"
                           zFract="0.50346704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.9266"
                           xFract="0.00447786"
                           y3="3.37658"
                           yFract="0.76327495"
                           z3="10.61384"
                           zFract="0.63029152"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59474"
                           xFract="0.30849213"
                           y3="3.75953"
                           yFract="0.84984103"
                           z3="4.11536"
                           zFract="0.24438625"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.46154"
                           xFract="0.02116068"
                           y3="0.98663"
                           yFract="0.22302745"
                           z3="6.22114"
                           zFract="0.36943574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04017"
                           xFract="0.74804619"
                           y3="1.35269"
                           yFract="0.30577603"
                           z3="16.69543"
                           zFract="0.99144023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7071"
                           xFract="0.40837863"
                           y3="0.65639"
                           yFract="0.14837723"
                           z3="1.81364"
                           zFract="0.10770107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.73458"
                           xFract="0.29717499"
                           y3="3.90161"
                           yFract="0.88195816"
                           z3="12.76314"
                           zFract="0.7579254"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36473"
                           xFract="0.94552819"
                           y3="0.80573"
                           yFract="0.1821361"
                           z3="14.81717"
                           zFract="0.87990177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51436"
                           xFract="0.72794008"
                           y3="0.35348"
                           yFract="0.07990487"
                           z3="8.40387"
                           zFract="0.49905482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.85533"
                           xFract="0.50358209"
                           y3="1.24197"
                           yFract="0.28074753"
                           z3="10.77537"
                           zFract="0.63988381"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.73615"
                           xFract="0.32023137"
                           y3="1.55823"
                           yFract="0.35223781"
                           z3="4.07127"
                           zFract="0.24176801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.75425"
                           xFract="0.01136542"
                           y3="3.1390"
                           yFract="0.70957006"
                           z3="6.36895"
                           zFract="0.37821327"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.75074"
                           xFract="0.73453253"
                           y3="3.46648"
                           yFract="0.78359764"
                           z3="0.05527"
                           zFract="0.00328215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.29936"
                           xFract="0.36838336"
                           y3="2.7408"
                           yFract="0.61955747"
                           z3="1.99261"
                           zFract="0.11832901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53503"
                           xFract="0.30279732"
                           y3="1.75233"
                           yFract="0.39611404"
                           z3="12.78897"
                           zFract="0.75945928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09666"
                           xFract="0.95621621"
                           y3="3.09665"
                           yFract="0.69999792"
                           z3="14.75807"
                           zFract="0.87639218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.08574"
                           xFract="0.71118784"
                           y3="2.6797"
                           yFract="0.60574622"
                           z3="8.55107"
                           zFract="0.50779613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.64325"
                           xFract="0.51713273"
                           y3="3.46124"
                           yFract="0.78241289"
                           z3="10.51978"
                           zFract="0.62470587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8s15;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.990">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.89839"
                           xFract="0.80898858"
                           y3="3.8695"
                           yFract="0.87470028"
                           z3="4.08498"
                           zFract="0.24258216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.12746"
                           xFract="0.53419968"
                           y3="1.04152"
                           yFract="0.2354359"
                           z3="6.34522"
                           zFract="0.37680409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.45085"
                           xFract="0.24615211"
                           y3="1.39696"
                           yFract="0.31578269"
                           z3="16.74922"
                           zFract="0.99463449"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17945"
                           xFract="0.87521938"
                           y3="0.50458"
                           yFract="0.11406115"
                           z3="2.00484"
                           zFract="0.11905528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.91223"
                           xFract="0.8221833"
                           y3="3.96227"
                           yFract="0.89567093"
                           z3="12.60084"
                           zFract="0.74828739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8419"
                           xFract="0.4755777"
                           y3="1.01746"
                           yFract="0.22999708"
                           z3="14.8035"
                           zFract="0.87908999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.92283"
                           xFract="0.23540021"
                           y3="0.48434"
                           yFract="0.10948518"
                           z3="8.62414"
                           zFract="0.51213532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.57856"
                           xFract="0.01715912"
                           y3="1.15391"
                           yFract="0.26084104"
                           z3="10.4978"
                           zFract="0.62340061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.39555"
                           xFract="0.84830453"
                           y3="1.6242"
                           yFract="0.3671509"
                           z3="4.21843"
                           zFract="0.25050695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76618"
                           xFract="0.51246146"
                           y3="3.20699"
                           yFract="0.72493975"
                           z3="6.1718"
                           zFract="0.36650573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.81309"
                           xFract="0.24531986"
                           y3="3.5788"
                           yFract="0.80898699"
                           z3="16.8125"
                           zFract="0.9983923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02342"
                           xFract="0.89646038"
                           y3="2.69481"
                           yFract="0.60916204"
                           z3="2.00092"
                           zFract="0.11882249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29538"
                           xFract="0.85009494"
                           y3="1.81354"
                           yFract="0.40995116"
                           z3="12.81818"
                           zFract="0.76119389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6538"
                           xFract="0.49052357"
                           y3="3.20754"
                           yFract="0.72506405"
                           z3="14.73663"
                           zFract="0.87511899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.39917"
                           xFract="0.24265573"
                           y3="2.8383"
                           yFract="0.64159718"
                           z3="8.46937"
                           zFract="0.50294447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92662"
                           xFract="0.00489892"
                           y3="3.38034"
                           yFract="0.76412489"
                           z3="10.6271"
                           zFract="0.63107895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.59221"
                           xFract="0.30947455"
                           y3="3.76384"
                           yFract="0.8508153"
                           z3="4.11669"
                           zFract="0.24446523"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.47987"
                           xFract="0.01655056"
                           y3="0.97759"
                           yFract="0.22098396"
                           z3="6.22631"
                           zFract="0.36974275"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05294"
                           xFract="0.75139944"
                           y3="1.36024"
                           yFract="0.30748271"
                           z3="16.69796"
                           zFract="0.99159047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70542"
                           xFract="0.4077604"
                           y3="0.65383"
                           yFract="0.14779854"
                           z3="1.81796"
                           zFract="0.10795761"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72841"
                           xFract="0.29930288"
                           y3="3.90975"
                           yFract="0.88379821"
                           z3="12.76053"
                           zFract="0.75777041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3638"
                           xFract="0.94639048"
                           y3="0.81497"
                           yFract="0.1842248"
                           z3="14.82308"
                           zFract="0.88025273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51328"
                           xFract="0.72815702"
                           y3="0.35727"
                           yFract="0.0807616"
                           z3="8.39612"
                           zFract="0.49859459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8653"
                           xFract="0.50741912"
                           y3="1.25865"
                           yFract="0.28451804"
                           z3="10.76318"
                           zFract="0.63915992"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.74861"
                           xFract="0.32302097"
                           y3="1.56133"
                           yFract="0.35293856"
                           z3="4.06907"
                           zFract="0.24163736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.76597"
                           xFract="0.00955029"
                           y3="3.14324"
                           yFract="0.71052851"
                           z3="6.36384"
                           zFract="0.37790982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7660"
                           xFract="0.73805112"
                           y3="3.47118"
                           yFract="0.78466008"
                           z3="0.06225"
                           zFract="0.00369665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.30429"
                           xFract="0.36907044"
                           y3="2.73834"
                           yFract="0.61900139"
                           z3="1.98697"
                           zFract="0.11799409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54405"
                           xFract="0.30566625"
                           y3="1.76209"
                           yFract="0.39832028"
                           z3="12.79218"
                           zFract="0.75964991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09615"
                           xFract="0.95580329"
                           y3="3.09388"
                           yFract="0.69937177"
                           z3="14.76658"
                           zFract="0.87689754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.09522"
                           xFract="0.71319515"
                           y3="2.68104"
                           yFract="0.60604913"
                           z3="8.5455"
                           zFract="0.50746536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.62673"
                           xFract="0.51359239"
                           y3="3.45853"
                           yFract="0.7818003"
                           z3="10.51906"
                           zFract="0.62466311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.991">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90079"
                           xFract="0.80882547"
                           y3="3.8639"
                           yFract="0.8734344"
                           z3="4.09361"
                           zFract="0.24309465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13219"
                           xFract="0.5345187"
                           y3="1.03615"
                           yFract="0.23422201"
                           z3="6.33851"
                           zFract="0.37640563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4443"
                           xFract="0.24288287"
                           y3="1.37938"
                           yFract="0.31180873"
                           z3="16.75489"
                           zFract="0.9949712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17684"
                           xFract="0.87544083"
                           y3="0.51106"
                           yFract="0.11552595"
                           z3="1.99276"
                           zFract="0.11833792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.90282"
                           xFract="0.81965283"
                           y3="3.95618"
                           yFract="0.89429428"
                           z3="12.61555"
                           zFract="0.74916092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84745"
                           xFract="0.47598152"
                           y3="1.01142"
                           yFract="0.22863174"
                           z3="14.78626"
                           zFract="0.87806621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.92752"
                           xFract="0.23511802"
                           y3="0.47372"
                           yFract="0.10708454"
                           z3="8.62138"
                           zFract="0.51197142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.59683"
                           xFract="0.01462007"
                           y3="1.16309"
                           yFract="0.26291618"
                           z3="10.51067"
                           zFract="0.62416488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.39989"
                           xFract="0.84751867"
                           y3="1.60973"
                           yFract="0.36387996"
                           z3="4.21231"
                           zFract="0.25014352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.76976"
                           xFract="0.51417274"
                           y3="3.21593"
                           yFract="0.72696064"
                           z3="6.17061"
                           zFract="0.36643507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.82745"
                           xFract="0.241071"
                           y3="3.56608"
                           yFract="0.80611163"
                           z3="16.8025"
                           zFract="0.99779847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02234"
                           xFract="0.89529163"
                           y3="2.68634"
                           yFract="0.6072474"
                           z3="2.00388"
                           zFract="0.11899827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.29186"
                           xFract="0.85032813"
                           y3="1.8217"
                           yFract="0.41179572"
                           z3="12.81759"
                           zFract="0.76115885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.64554"
                           xFract="0.48902749"
                           y3="3.20861"
                           yFract="0.72530592"
                           z3="14.74655"
                           zFract="0.87570808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.39961"
                           xFract="0.24152637"
                           y3="2.82907"
                           yFract="0.63951074"
                           z3="8.45981"
                           zFract="0.50237676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92595"
                           xFract="0.00543133"
                           y3="3.38389"
                           yFract="0.76492737"
                           z3="10.64027"
                           zFract="0.63186104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58981"
                           xFract="0.31052421"
                           y3="3.76897"
                           yFract="0.85197494"
                           z3="4.1180"
                           zFract="0.24454302"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.49763"
                           xFract="0.01201587"
                           y3="0.96823"
                           yFract="0.21886813"
                           z3="6.23215"
                           zFract="0.37008955"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06624"
                           xFract="0.75486436"
                           y3="1.36786"
                           yFract="0.30920521"
                           z3="16.70217"
                           zFract="0.99184048"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70336"
                           xFract="0.40701014"
                           y3="0.65076"
                           yFract="0.14710457"
                           z3="1.82404"
                           zFract="0.10831866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.72123"
                           xFract="0.30179125"
                           y3="3.91933"
                           yFract="0.88596376"
                           z3="12.75747"
                           zFract="0.75758869"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36364"
                           xFract="0.94747924"
                           y3="0.82488"
                           yFract="0.18646496"
                           z3="14.82786"
                           zFract="0.88053658"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51192"
                           xFract="0.72849546"
                           y3="0.36262"
                           yFract="0.08197097"
                           z3="8.38796"
                           zFract="0.49811002"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.87621"
                           xFract="0.51141757"
                           y3="1.27513"
                           yFract="0.28824335"
                           z3="10.75079"
                           zFract="0.63842415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.76186"
                           xFract="0.32595732"
                           y3="1.56436"
                           yFract="0.3536235"
                           z3="4.06725"
                           zFract="0.24152928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.77785"
                           xFract="0.00780894"
                           y3="3.14841"
                           yFract="0.71169719"
                           z3="6.3585"
                           zFract="0.37759271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.7814"
                           xFract="0.74168866"
                           y3="3.47669"
                           yFract="0.78590562"
                           z3="0.06882"
                           zFract="0.0040868"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31008"
                           xFract="0.36996883"
                           y3="2.73626"
                           yFract="0.61853121"
                           z3="1.98173"
                           zFract="0.11768291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55413"
                           xFract="0.30873364"
                           y3="1.77177"
                           yFract="0.40050845"
                           z3="12.79479"
                           zFract="0.7598049"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09625"
                           xFract="0.95559794"
                           y3="3.09189"
                           yFract="0.69892193"
                           z3="14.77553"
                           zFract="0.87742902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10538"
                           xFract="0.71525306"
                           y3="2.68165"
                           yFract="0.60618702"
                           z3="8.53934"
                           zFract="0.50709956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.60993"
                           xFract="0.50998594"
                           y3="3.45572"
                           yFract="0.78116509"
                           z3="10.51921"
                           zFract="0.62467202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.992">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90422"
                           xFract="0.80874646"
                           y3="3.85726"
                           yFract="0.87193343"
                           z3="4.10263"
                           zFract="0.24363029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13599"
                           xFract="0.53459124"
                           y3="1.03021"
                           yFract="0.23287928"
                           z3="6.33176"
                           zFract="0.37600479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43784"
                           xFract="0.23961882"
                           y3="1.36169"
                           yFract="0.3078099"
                           z3="16.7610"
                           zFract="0.99533403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17478"
                           xFract="0.87580161"
                           y3="0.51782"
                           yFract="0.11705405"
                           z3="1.98067"
                           zFract="0.11761997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.89281"
                           xFract="0.81702186"
                           y3="3.95024"
                           yFract="0.89295154"
                           z3="12.63068"
                           zFract="0.7500594"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85224"
                           xFract="0.47610546"
                           y3="1.00422"
                           yFract="0.22700418"
                           z3="14.76788"
                           zFract="0.87697474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.93183"
                           xFract="0.23478856"
                           y3="0.46334"
                           yFract="0.10473814"
                           z3="8.61768"
                           zFract="0.5117517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.61564"
                           xFract="0.01203747"
                           y3="1.17282"
                           yFract="0.26511564"
                           z3="10.52411"
                           zFract="0.624963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40306"
                           xFract="0.84650942"
                           y3="1.59531"
                           yFract="0.36062032"
                           z3="4.20591"
                           zFract="0.24976346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.77335"
                           xFract="0.51585094"
                           y3="3.22456"
                           yFract="0.72891145"
                           z3="6.17007"
                           zFract="0.366403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.84142"
                           xFract="0.23691883"
                           y3="3.55354"
                           yFract="0.80327697"
                           z3="16.79205"
                           zFract="0.9971779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02068"
                           xFract="0.89412124"
                           y3="2.67886"
                           yFract="0.60555654"
                           z3="2.00766"
                           zFract="0.11922274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28697"
                           xFract="0.85014846"
                           y3="1.82858"
                           yFract="0.41335094"
                           z3="12.81563"
                           zFract="0.76104246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.6360"
                           xFract="0.48721528"
                           y3="3.2091"
                           yFract="0.72541669"
                           z3="14.75675"
                           zFract="0.87631379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40073"
                           xFract="0.24005706"
                           y3="2.81801"
                           yFract="0.63701062"
                           z3="8.44954"
                           zFract="0.50176688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92473"
                           xFract="0.00606236"
                           y3="3.38736"
                           yFract="0.76571177"
                           z3="10.65323"
                           zFract="0.63263065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58756"
                           xFract="0.31162135"
                           y3="3.77478"
                           yFract="0.85328829"
                           z3="4.11926"
                           zFract="0.24461784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.51454"
                           xFract="0.00763627"
                           y3="0.95877"
                           yFract="0.21672969"
                           z3="6.23855"
                           zFract="0.37046961"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07967"
                           xFract="0.75834117"
                           y3="1.37536"
                           yFract="0.31090059"
                           z3="16.70791"
                           zFract="0.99218134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70094"
                           xFract="0.40612159"
                           y3="0.64709"
                           yFract="0.14627497"
                           z3="1.83175"
                           zFract="0.10877651"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.71317"
                           xFract="0.30460561"
                           y3="3.93027"
                           yFract="0.88843675"
                           z3="12.75399"
                           zFract="0.75738204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36426"
                           xFract="0.94878172"
                           y3="0.83533"
                           yFract="0.18882718"
                           z3="14.83134"
                           zFract="0.88074324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.51028"
                           xFract="0.72894185"
                           y3="0.36941"
                           yFract="0.08350585"
                           z3="8.37957"
                           zFract="0.49761179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.88783"
                           xFract="0.51551432"
                           y3="1.29125"
                           yFract="0.29188727"
                           z3="10.73824"
                           zFract="0.63767888"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.77574"
                           xFract="0.32900796"
                           y3="1.56731"
                           yFract="0.35429035"
                           z3="4.06588"
                           zFract="0.24144793"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.78974"
                           xFract="0.00616284"
                           y3="3.15444"
                           yFract="0.71306027"
                           z3="6.35291"
                           zFract="0.37726076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.79663"
                           xFract="0.7453664"
                           y3="3.48285"
                           yFract="0.78729809"
                           z3="0.07487"
                           zFract="0.00444607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.31664"
                           xFract="0.37106655"
                           y3="2.73461"
                           yFract="0.61815823"
                           z3="1.97692"
                           zFract="0.11739728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56508"
                           xFract="0.31194987"
                           y3="1.78126"
                           yFract="0.40265366"
                           z3="12.79671"
                           zFract="0.75991892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09687"
                           xFract="0.95558595"
                           y3="3.09071"
                           yFract="0.69865519"
                           z3="14.78473"
                           zFract="0.87797535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1161"
                           xFract="0.71733923"
                           y3="2.68154"
                           yFract="0.60616216"
                           z3="8.53269"
                           zFract="0.50670466"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.59304"
                           xFract="0.50636188"
                           y3="3.45291"
                           yFract="0.78052989"
                           z3="10.52016"
                           zFract="0.62472843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.993">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.90873"
                           xFract="0.80877376"
                           y3="3.84969"
                           yFract="0.87022223"
                           z3="4.11181"
                           zFract="0.24417543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13869"
                           xFract="0.53439757"
                           y3="1.02382"
                           yFract="0.23143482"
                           z3="6.3250"
                           zFract="0.37560335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.43176"
                           xFract="0.23644045"
                           y3="1.3441"
                           yFract="0.30383369"
                           z3="16.76746"
                           zFract="0.99571765"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17332"
                           xFract="0.87629227"
                           y3="0.52469"
                           yFract="0.11860701"
                           z3="1.96885"
                           zFract="0.11691805"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.88234"
                           xFract="0.81433248"
                           y3="3.94458"
                           yFract="0.8916721"
                           z3="12.64611"
                           zFract="0.7509757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85629"
                           xFract="0.47596811"
                           y3="0.99599"
                           yFract="0.22514379"
                           z3="14.74879"
                           zFract="0.8758411"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.93571"
                           xFract="0.23441562"
                           y3="0.45332"
                           yFract="0.10247312"
                           z3="8.61317"
                           zFract="0.51148387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.63472"
                           xFract="0.00944044"
                           y3="1.18289"
                           yFract="0.26739196"
                           z3="10.53796"
                           zFract="0.62578547"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40511"
                           xFract="0.84530805"
                           y3="1.58113"
                           yFract="0.35741494"
                           z3="4.19927"
                           zFract="0.24936915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.77682"
                           xFract="0.51744575"
                           y3="3.23266"
                           yFract="0.73074245"
                           z3="6.17024"
                           zFract="0.36641309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.85463"
                           xFract="0.23296404"
                           y3="3.54143"
                           yFract="0.8005395"
                           z3="16.78147"
                           zFract="0.99654962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01848"
                           xFract="0.89296945"
                           y3="2.67248"
                           yFract="0.60411435"
                           z3="2.01231"
                           zFract="0.11949887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.28092"
                           xFract="0.84959702"
                           y3="1.83418"
                           yFract="0.41461682"
                           z3="12.81238"
                           zFract="0.76084946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.62535"
                           xFract="0.48512134"
                           y3="3.20902"
                           yFract="0.7253986"
                           z3="14.76721"
                           zFract="0.87693495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.4024"
                           xFract="0.23828341"
                           y3="2.80521"
                           yFract="0.63411719"
                           z3="8.43863"
                           zFract="0.501119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92307"
                           xFract="0.00678404"
                           y3="3.39087"
                           yFract="0.7665052"
                           z3="10.66586"
                           zFract="0.63338067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.5855"
                           xFract="0.31273895"
                           y3="3.7811"
                           yFract="0.85471693"
                           z3="4.12045"
                           zFract="0.24468851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="-0.53032"
                           xFract="0.0034937"
                           y3="0.94945"
                           yFract="0.2146229"
                           z3="6.24537"
                           zFract="0.37087461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09283"
                           xFract="0.76172557"
                           y3="1.38251"
                           yFract="0.31251685"
                           z3="16.71498"
                           zFract="0.99260118"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6982"
                           xFract="0.40509466"
                           y3="0.64275"
                           yFract="0.14529391"
                           z3="1.84093"
                           zFract="0.10932166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.70438"
                           xFract="0.30769964"
                           y3="3.94242"
                           yFract="0.89118326"
                           z3="12.75013"
                           zFract="0.75715281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36564"
                           xFract="0.95027481"
                           y3="0.84615"
                           yFract="0.19127304"
                           z3="14.83338"
                           zFract="0.88086438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50837"
                           xFract="0.7294744"
                           y3="0.37743"
                           yFract="0.08531877"
                           z3="8.37117"
                           zFract="0.49711296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.8999"
                           xFract="0.51964152"
                           y3="1.30686"
                           yFract="0.29541591"
                           z3="10.72562"
                           zFract="0.63692946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.79006"
                           xFract="0.33213344"
                           y3="1.57016"
                           yFract="0.35493459"
                           z3="4.06501"
                           zFract="0.24139626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.80146"
                           xFract="0.00463817"
                           y3="3.16125"
                           yFract="0.71459966"
                           z3="6.34706"
                           zFract="0.37691336"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.81136"
                           xFract="0.74899937"
                           y3="3.48948"
                           yFract="0.7887968"
                           z3="0.08029"
                           zFract="0.00476794"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.32389"
                           xFract="0.37235474"
                           y3="2.73345"
                           yFract="0.61789601"
                           z3="1.97256"
                           zFract="0.11713836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57668"
                           xFract="0.31525605"
                           y3="1.79042"
                           yFract="0.40472428"
                           z3="12.79789"
                           zFract="0.75998899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09786"
                           xFract="0.95574133"
                           y3="3.09037"
                           yFract="0.69857833"
                           z3="14.7939"
                           zFract="0.87851991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.12721"
                           xFract="0.71942827"
                           y3="2.68078"
                           yFract="0.60599036"
                           z3="8.52565"
                           zFract="0.50628659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.57628"
                           xFract="0.50277004"
                           y3="3.45016"
                           yFract="0.77990825"
                           z3="10.52183"
                           zFract="0.6248276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s10;s3s6;s4s12;s5s14s16;s6s13s19;s2s7;s7s8s13;s1s2s9s10s17s18s20;s10s15s17s18;s12;s17s20s25s27;s5s6s8s14s21s24;s5s6s13s14s19s22;s7s15s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.994">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.91433"
                           xFract="0.80892176"
                           y3="3.8413"
                           yFract="0.86832568"
                           z3="4.12093"
                           zFract="0.24471701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.14015"
                           xFract="0.5339216"
                           y3="1.01708"
                           yFract="0.22991124"
                           z3="6.31828"
                           zFract="0.37520429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42636"
                           xFract="0.23343251"
                           y3="1.32684"
                           yFract="0.29993207"
                           z3="16.77417"
                           zFract="0.99611612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17249"
                           xFract="0.87690401"
                           y3="0.53154"
                           yFract="0.12015545"
                           z3="1.95761"
                           zFract="0.11625057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.8716"
                           xFract="0.81163997"
                           y3="3.93936"
                           yFract="0.89049212"
                           z3="12.66168"
                           zFract="0.7519003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85961"
                           xFract="0.47559404"
                           y3="0.98693"
                           yFract="0.22309578"
                           z3="14.72944"
                           zFract="0.87469202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.93909"
                           xFract="0.23399678"
                           y3="0.44376"
                           yFract="0.10031208"
                           z3="8.60796"
                           zFract="0.51117448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.65378"
                           xFract="0.00686767"
                           y3="1.19314"
                           yFract="0.26970896"
                           z3="10.55205"
                           zFract="0.62662219"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40615"
                           xFract="0.84395642"
                           y3="1.56737"
                           yFract="0.35430449"
                           z3="4.19246"
                           zFract="0.24896475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78003"
                           xFract="0.51890489"
                           y3="3.24001"
                           yFract="0.73240392"
                           z3="6.17115"
                           zFract="0.36646713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.86673"
                           xFract="0.22930115"
                           y3="3.52998"
                           yFract="0.79795123"
                           z3="16.7711"
                           zFract="0.99593381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01577"
                           xFract="0.89185572"
                           y3="2.66732"
                           yFract="0.60294793"
                           z3="2.01781"
                           zFract="0.11982549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.27391"
                           xFract="0.84871976"
                           y3="1.83856"
                           yFract="0.41560692"
                           z3="12.80789"
                           zFract="0.76058283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.61381"
                           xFract="0.48278988"
                           y3="3.20838"
                           yFract="0.72525392"
                           z3="14.77789"
                           zFract="0.87756917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40449"
                           xFract="0.23624896"
                           y3="2.79083"
                           yFract="0.63086659"
                           z3="8.42719"
                           zFract="0.50043965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.92111"
                           xFract="0.00758367"
                           y3="3.39455"
                           yFract="0.76733706"
                           z3="10.67801"
                           zFract="0.63410219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58364"
                           xFract="0.31385695"
                           y3="3.78777"
                           yFract="0.85622468"
                           z3="4.12155"
                           zFract="0.24475383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.56345"
                           xFract="0.9996607"
                           y3="0.94048"
                           yFract="0.21259636"
                           z3="6.25248"
                           zFract="0.37129683"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10531"
                           xFract="0.76491355"
                           y3="1.3891"
                           yFract="0.31400652"
                           z3="16.72317"
                           zFract="0.99308754"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6952"
                           xFract="0.40393433"
                           y3="0.63768"
                           yFract="0.14414784"
                           z3="1.85138"
                           zFract="0.10994222"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.69502"
                           xFract="0.31102054"
                           y3="3.95559"
                           yFract="0.89416034"
                           z3="12.74592"
                           zFract="0.75690281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36774"
                           xFract="0.95193032"
                           y3="0.85716"
                           yFract="0.19376185"
                           z3="14.83391"
                           zFract="0.88089586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.5062"
                           xFract="0.73007246"
                           y3="0.38648"
                           yFract="0.08736452"
                           z3="8.36297"
                           zFract="0.49662602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.91216"
                           xFract="0.52372793"
                           y3="1.32178"
                           yFract="0.29878858"
                           z3="10.71299"
                           zFract="0.63617944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.8046"
                           xFract="0.33528841"
                           y3="1.57289"
                           yFract="0.35555171"
                           z3="4.06469"
                           zFract="0.24137726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.81285"
                           xFract="0.00325497"
                           y3="3.16874"
                           yFract="0.71629277"
                           z3="6.34096"
                           zFract="0.37655112"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.82528"
                           xFract="0.75250881"
                           y3="3.49642"
                           yFract="0.79036559"
                           z3="0.08498"
                           zFract="0.00504645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.33171"
                           xFract="0.37381554"
                           y3="2.73283"
                           yFract="0.61775586"
                           z3="1.96866"
                           zFract="0.11690677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5887"
                           xFract="0.31859586"
                           y3="1.79915"
                           yFract="0.4066977"
                           z3="12.79825"
                           zFract="0.76001037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09909"
                           xFract="0.95603524"
                           y3="3.09084"
                           yFract="0.69868457"
                           z3="14.80277"
                           zFract="0.87904664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.13852"
                           xFract="0.72148753"
                           y3="2.67941"
                           yFract="0.60568068"
                           z3="8.51832"
                           zFract="0.50585131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.55986"
                           xFract="0.4992572"
                           y3="3.44752"
                           yFract="0.77931147"
                           z3="10.52412"
                           zFract="0.62496359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s9;s3s6;s4s12;s5s14s16;s6s13s19;s2s7s18;s7s8s13;s1s2s9s10s17s20;s10s15s17;s12;s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.995">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92103"
                           xFract="0.80921051"
                           y3="3.83225"
                           yFract="0.86627993"
                           z3="4.12981"
                           zFract="0.24524434"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.14026"
                           xFract="0.53315422"
                           y3="1.0101"
                           yFract="0.22833342"
                           z3="6.31162"
                           zFract="0.37480879"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.42191"
                           xFract="0.23067497"
                           y3="1.31015"
                           yFract="0.29615929"
                           z3="16.78105"
                           zFract="0.99652468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17231"
                           xFract="0.87762378"
                           y3="0.53822"
                           yFract="0.12166547"
                           z3="1.94723"
                           zFract="0.11563417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.86077"
                           xFract="0.80899201"
                           y3="3.93469"
                           yFract="0.88943646"
                           z3="12.67724"
                           zFract="0.75282432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86226"
                           xFract="0.47501534"
                           y3="0.97722"
                           yFract="0.22090084"
                           z3="14.71031"
                           zFract="0.873556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94195"
                           xFract="0.23353831"
                           y3="0.43475"
                           yFract="0.09827538"
                           z3="8.60215"
                           zFract="0.51082946"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.67255"
                           xFract="0.00434602"
                           y3="1.20334"
                           yFract="0.27201467"
                           z3="10.5662"
                           zFract="0.62746247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.4063"
                           xFract="0.84249159"
                           y3="1.55415"
                           yFract="0.35131611"
                           z3="4.18552"
                           zFract="0.24855262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78284"
                           xFract="0.52018174"
                           y3="3.24644"
                           yFract="0.73385742"
                           z3="6.17281"
                           zFract="0.36656571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.87733"
                           xFract="0.2260325"
                           y3="3.51942"
                           yFract="0.79556414"
                           z3="16.76127"
                           zFract="0.99535007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01262"
                           xFract="0.89080166"
                           y3="2.66345"
                           yFract="0.60207311"
                           z3="2.02416"
                           zFract="0.12020257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.26615"
                           xFract="0.84756569"
                           y3="1.84179"
                           yFract="0.41633706"
                           z3="12.80229"
                           zFract="0.76025028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.60161"
                           xFract="0.48026705"
                           y3="3.20719"
                           yFract="0.72498492"
                           z3="14.78873"
                           zFract="0.87821289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40686"
                           xFract="0.23400033"
                           y3="2.77504"
                           yFract="0.62729726"
                           z3="8.41533"
                           zFract="0.49973536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.9190"
                           xFract="0.00844997"
                           y3="3.39856"
                           yFract="0.76824352"
                           z3="10.68957"
                           zFract="0.63478866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58199"
                           xFract="0.31495079"
                           y3="3.79459"
                           yFract="0.85776634"
                           z3="4.12254"
                           zFract="0.24481262"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.55067"
                           xFract="0.99621281"
                           y3="0.93211"
                           yFract="0.21070432"
                           z3="6.25973"
                           zFract="0.37172736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11672"
                           xFract="0.76780842"
                           y3="1.39495"
                           yFract="0.31532891"
                           z3="16.73223"
                           zFract="0.99362556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.69199"
                           xFract="0.40264925"
                           y3="0.63187"
                           yFract="0.14283449"
                           z3="1.86291"
                           zFract="0.11062691"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.68527"
                           xFract="0.31450933"
                           y3="3.96957"
                           yFract="0.89732052"
                           z3="12.74137"
                           zFract="0.75663261"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37051"
                           xFract="0.95372265"
                           y3="0.86822"
                           yFract="0.19626196"
                           z3="14.83285"
                           zFract="0.88083291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50376"
                           xFract="0.7307047"
                           y3="0.3963"
                           yFract="0.08958433"
                           z3="8.3552"
                           zFract="0.4961646"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.92432"
                           xFract="0.52770209"
                           y3="1.33588"
                           yFract="0.30197589"
                           z3="10.70041"
                           zFract="0.63543239"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.81913"
                           xFract="0.33842561"
                           y3="1.57548"
                           yFract="0.35613718"
                           z3="4.06495"
                           zFract="0.2413927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.82375"
                           xFract="0.00202986"
                           y3="3.17678"
                           yFract="0.71811021"
                           z3="6.33462"
                           zFract="0.37617462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8381"
                           xFract="0.75581534"
                           y3="3.50347"
                           yFract="0.79195924"
                           z3="0.08887"
                           zFract="0.00527745"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.33998"
                           xFract="0.37543113"
                           y3="2.7328"
                           yFract="0.61774908"
                           z3="1.96523"
                           zFract="0.11670308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60088"
                           xFract="0.32190934"
                           y3="1.80737"
                           yFract="0.40855583"
                           z3="12.79774"
                           zFract="0.75998008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10036"
                           xFract="0.95642062"
                           y3="3.09205"
                           yFract="0.6989581"
                           z3="14.81104"
                           zFract="0.87953775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.14985"
                           xFract="0.7234908"
                           y3="2.67751"
                           yFract="0.60525118"
                           z3="8.51081"
                           zFract="0.50540534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.54398"
                           xFract="0.49587041"
                           y3="3.44506"
                           yFract="0.77875539"
                           z3="10.52691"
                           zFract="0.62512927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s18;s7s8s13;s1s2s9s17s20;s10s15s17;s12;s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24;s5s8s15s16s21s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.996">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.92879"
                           xFract="0.80964799"
                           y3="3.82268"
                           yFract="0.86411663"
                           z3="4.13829"
                           zFract="0.24574792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13894"
                           xFract="0.53209559"
                           y3="1.00302"
                           yFract="0.22673298"
                           z3="6.30508"
                           zFract="0.37442042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41864"
                           xFract="0.22823546"
                           y3="1.29423"
                           yFract="0.29256058"
                           z3="16.78798"
                           zFract="0.99693621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17278"
                           xFract="0.87843689"
                           y3="0.5446"
                           yFract="0.12310766"
                           z3="1.93796"
                           zFract="0.11508368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.85004"
                           xFract="0.80644162"
                           y3="3.93071"
                           yFract="0.88853678"
                           z3="12.69265"
                           zFract="0.75373942"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86427"
                           xFract="0.47426162"
                           y3="0.96707"
                           yFract="0.21860643"
                           z3="14.69182"
                           zFract="0.87245799"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94425"
                           xFract="0.23304029"
                           y3="0.42636"
                           yFract="0.09637882"
                           z3="8.59585"
                           zFract="0.51045535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="-0.69075"
                           xFract="0.00191109"
                           y3="1.21332"
                           yFract="0.27427064"
                           z3="10.58028"
                           zFract="0.6282986"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40569"
                           xFract="0.8409571"
                           y3="1.54163"
                           yFract="0.34848597"
                           z3="4.17855"
                           zFract="0.24813872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78512"
                           xFract="0.52122825"
                           y3="3.25175"
                           yFract="0.73505774"
                           z3="6.17522"
                           zFract="0.36670883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.88613"
                           xFract="0.22324168"
                           y3="3.50997"
                           yFract="0.79342797"
                           z3="16.75233"
                           zFract="0.99481917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00908"
                           xFract="0.88982495"
                           y3="2.66094"
                           yFract="0.60150573"
                           z3="2.03132"
                           zFract="0.12062776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.25787"
                           xFract="0.84619342"
                           y3="1.84399"
                           yFract="0.41683437"
                           z3="12.79571"
                           zFract="0.75985953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.5890"
                           xFract="0.47760631"
                           y3="3.20549"
                           yFract="0.72460064"
                           z3="14.79968"
                           zFract="0.87886314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.40935"
                           xFract="0.23159145"
                           y3="2.75804"
                           yFract="0.62345441"
                           z3="8.40316"
                           zFract="0.49901266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91687"
                           xFract="0.00937104"
                           y3="3.40302"
                           yFract="0.76925171"
                           z3="10.70044"
                           zFract="0.63543417"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.58053"
                           xFract="0.31600631"
                           y3="3.8014"
                           yFract="0.85930574"
                           z3="4.12342"
                           zFract="0.24486488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.53969"
                           xFract="0.99320884"
                           y3="0.92455"
                           yFract="0.20899538"
                           z3="6.26695"
                           zFract="0.37215611"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12674"
                           xFract="0.77032494"
                           y3="1.39986"
                           yFract="0.31643882"
                           z3="16.74192"
                           zFract="0.99420099"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68863"
                           xFract="0.40125116"
                           y3="0.62532"
                           yFract="0.14135386"
                           z3="1.87534"
                           zFract="0.11136506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.67531"
                           xFract="0.31810254"
                           y3="3.98411"
                           yFract="0.90060728"
                           z3="12.7365"
                           zFract="0.75634341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37385"
                           xFract="0.95561639"
                           y3="0.87919"
                           yFract="0.19874172"
                           z3="14.8302"
                           zFract="0.88067554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.50104"
                           xFract="0.73134203"
                           y3="0.40665"
                           yFract="0.09192394"
                           z3="8.34807"
                           zFract="0.4957412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.93611"
                           xFract="0.53149304"
                           y3="1.3490"
                           yFract="0.30494166"
                           z3="10.68793"
                           zFract="0.63469127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.83345"
                           xFract="0.34150701"
                           y3="1.57794"
                           yFract="0.35669327"
                           z3="4.06581"
                           zFract="0.24144377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.83402"
                           xFract="0.00097555"
                           y3="3.18524"
                           yFract="0.72002259"
                           z3="6.32806"
                           zFract="0.37578506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.84955"
                           xFract="0.75884802"
                           y3="3.51047"
                           yFract="0.79354159"
                           z3="0.0919"
                           zFract="0.00545738"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.34858"
                           xFract="0.377178"
                           y3="2.73336"
                           yFract="0.61787567"
                           z3="1.96229"
                           zFract="0.11652849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6130"
                           xFract="0.325141"
                           y3="1.81497"
                           yFract="0.41027382"
                           z3="12.79632"
                           zFract="0.75989576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10151"
                           xFract="0.95685824"
                           y3="3.09393"
                           yFract="0.69938307"
                           z3="14.81841"
                           zFract="0.87997541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1610"
                           xFract="0.72540797"
                           y3="2.67516"
                           yFract="0.60471997"
                           z3="8.50321"
                           zFract="0.50495402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52884"
                           xFract="0.49265335"
                           y3="3.44282"
                           yFract="0.77824903"
                           z3="10.53007"
                           zFract="0.62531693"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;s7;s2s4;s1s2;s3;s1s4s9;s5s6;s5s6s11;s8s10;s8;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s18;s7s8s13;s1s2s9s17s20;s10s15s17;s12;s12s17s20s25s27;s5s6s8s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24;s5s8s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.997">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.93756"
                           xFract="0.81024364"
                           y3="3.81276"
                           yFract="0.86187422"
                           z3="4.14621"
                           zFract="0.24621824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.13616"
                           xFract="0.53075115"
                           y3="0.99594"
                           yFract="0.22513255"
                           z3="6.29868"
                           zFract="0.37404037"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41674"
                           xFract="0.22617039"
                           y3="1.27925"
                           yFract="0.28917435"
                           z3="16.79486"
                           zFract="0.99734477"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17389"
                           xFract="0.87933234"
                           y3="0.5506"
                           yFract="0.12446396"
                           z3="1.93006"
                           zFract="0.11461455"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.83961"
                           xFract="0.80403924"
                           y3="3.92752"
                           yFract="0.88781568"
                           z3="12.70777"
                           zFract="0.75463731"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8657"
                           xFract="0.4733695"
                           y3="0.9567"
                           yFract="0.21626229"
                           z3="14.67433"
                           zFract="0.87141937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94599"
                           xFract="0.23250837"
                           y3="0.41864"
                           yFract="0.09463371"
                           z3="8.58917"
                           zFract="0.51005866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.40004"
                           xFract="0.99959133"
                           y3="1.2229"
                           yFract="0.27643732"
                           z3="10.59413"
                           zFract="0.62912106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40447"
                           xFract="0.83938909"
                           y3="1.52987"
                           yFract="0.34582762"
                           z3="4.17162"
                           zFract="0.24772719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78678"
                           xFract="0.52201436"
                           y3="3.25583"
                           yFract="0.73598003"
                           z3="6.17836"
                           zFract="0.36689529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.89283"
                           xFract="0.22100551"
                           y3="3.50179"
                           yFract="0.79157888"
                           z3="16.74458"
                           zFract="0.99435895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00521"
                           xFract="0.88894076"
                           y3="2.65982"
                           yFract="0.60125255"
                           z3="2.03923"
                           zFract="0.12109749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24929"
                           xFract="0.84466182"
                           y3="1.8453"
                           yFract="0.41713049"
                           z3="12.78829"
                           zFract="0.7594189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.57622"
                           xFract="0.47485579"
                           y3="3.20329"
                           yFract="0.72410332"
                           z3="14.81065"
                           zFract="0.87951459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41184"
                           xFract="0.22906841"
                           y3="2.74003"
                           yFract="0.61938326"
                           z3="8.39081"
                           zFract="0.49827926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91487"
                           xFract="0.01032996"
                           y3="3.40804"
                           yFract="0.77038648"
                           z3="10.71055"
                           zFract="0.63603454"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57924"
                           xFract="0.31700594"
                           y3="3.80801"
                           yFract="0.86079993"
                           z3="4.12419"
                           zFract="0.24491061"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.53065"
                           xFract="0.99069768"
                           y3="0.91799"
                           yFract="0.20751249"
                           z3="6.27399"
                           zFract="0.37257418"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1351"
                           xFract="0.77239555"
                           y3="1.4037"
                           yFract="0.31730685"
                           z3="16.75199"
                           zFract="0.99479898"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68517"
                           xFract="0.39974986"
                           y3="0.61803"
                           yFract="0.13970596"
                           z3="1.88848"
                           zFract="0.11214536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.66531"
                           xFract="0.32173974"
                           y3="3.99897"
                           yFract="0.90396639"
                           z3="12.73131"
                           zFract="0.75603521"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37769"
                           xFract="0.95758427"
                           y3="0.88995"
                           yFract="0.20117402"
                           z3="14.82602"
                           zFract="0.88042732"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.49803"
                           xFract="0.73195424"
                           y3="0.41728"
                           yFract="0.09432685"
                           z3="8.34178"
                           zFract="0.49536767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.94727"
                           xFract="0.5350386"
                           y3="1.36104"
                           yFract="0.30766331"
                           z3="10.67559"
                           zFract="0.63395848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.84733"
                           xFract="0.34448757"
                           y3="1.58027"
                           yFract="0.35721997"
                           z3="4.06729"
                           zFract="0.24153166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-1.84351"
                           xFract="0.00010445"
                           y3="3.19397"
                           yFract="0.721996"
                           z3="6.3213"
                           zFract="0.37538363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.85942"
                           xFract="0.7615454"
                           y3="3.51724"
                           yFract="0.79507195"
                           z3="0.09403"
                           zFract="0.00558387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.35739"
                           xFract="0.37903493"
                           y3="2.73453"
                           yFract="0.61814015"
                           z3="1.95984"
                           zFract="0.116383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6248"
                           xFract="0.32823655"
                           y3="1.82192"
                           yFract="0.41184486"
                           z3="12.79398"
                           zFract="0.7597568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10235"
                           xFract="0.95729959"
                           y3="3.09638"
                           yFract="0.69993689"
                           z3="14.8246"
                           zFract="0.88034299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1718"
                           xFract="0.72721254"
                           y3="2.67242"
                           yFract="0.6041006"
                           z3="8.49561"
                           zFract="0.5045027"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51461"
                           xFract="0.4896427"
                           y3="3.44083"
                           yFract="0.77779919"
                           z3="10.53348"
                           zFract="0.62551943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6s11;s10;;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s8s18;s7s8s13;s1s2s9s17s20;s10s15s17;s12;s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24;s5s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.998">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.94727"
                           xFract="0.81099844"
                           y3="3.80262"
                           yFract="0.85958208"
                           z3="4.15349"
                           zFract="0.24665055"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.1319"
                           xFract="0.52913053"
                           y3="0.98898"
                           yFract="0.22355924"
                           z3="6.29244"
                           zFract="0.37366981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.41636"
                           xFract="0.22452834"
                           y3="1.26538"
                           yFract="0.28603904"
                           z3="16.80158"
                           zFract="0.99774383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17563"
                           xFract="0.880298"
                           y3="0.55613"
                           yFract="0.12571402"
                           z3="1.92371"
                           zFract="0.11423746"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82965"
                           xFract="0.80182608"
                           y3="3.92519"
                           yFract="0.88728898"
                           z3="12.72248"
                           zFract="0.75551085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86662"
                           xFract="0.47237414"
                           y3="0.9463"
                           yFract="0.21391138"
                           z3="14.65819"
                           zFract="0.87046091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94719"
                           xFract="0.23194759"
                           y3="0.4116"
                           yFract="0.09304232"
                           z3="8.58218"
                           zFract="0.50964357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.38371"
                           xFract="0.99741511"
                           y3="1.23193"
                           yFract="0.27847855"
                           z3="10.60763"
                           zFract="0.62992275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40277"
                           xFract="0.83782205"
                           y3="1.51895"
                           yFract="0.34335916"
                           z3="4.1648"
                           zFract="0.24732219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78772"
                           xFract="0.52250807"
                           y3="3.25857"
                           yFract="0.7365994"
                           z3="6.1822"
                           zFract="0.36712333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.89722"
                           xFract="0.21937979"
                           y3="3.49501"
                           yFract="0.79004626"
                           z3="16.7383"
                           zFract="0.99398602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00107"
                           xFract="0.88815742"
                           y3="2.66006"
                           yFract="0.6013068"
                           z3="2.04781"
                           zFract="0.121607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.24059"
                           xFract="0.8430197"
                           y3="1.84584"
                           yFract="0.41725255"
                           z3="12.78019"
                           zFract="0.75893789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.56348"
                           xFract="0.47205996"
                           y3="3.20062"
                           yFract="0.72349977"
                           z3="14.82154"
                           zFract="0.88016128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41418"
                           xFract="0.22648658"
                           y3="2.72124"
                           yFract="0.61513578"
                           z3="8.37838"
                           zFract="0.49754112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91313"
                           xFract="0.01131596"
                           y3="3.41375"
                           yFract="0.77167722"
                           z3="10.71982"
                           zFract="0.63658503"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57809"
                           xFract="0.31793861"
                           y3="3.81427"
                           yFract="0.862215"
                           z3="4.12487"
                           zFract="0.24495099"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.52365"
                           xFract="0.98871699"
                           y3="0.91259"
                           yFract="0.20629182"
                           z3="6.28069"
                           zFract="0.37297205"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1416"
                           xFract="0.77396754"
                           y3="1.40635"
                           yFract="0.31790589"
                           z3="16.7622"
                           zFract="0.99540529"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68168"
                           xFract="0.39816471"
                           y3="0.61005"
                           yFract="0.13790208"
                           z3="1.90214"
                           zFract="0.11295655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.65544"
                           xFract="0.32535827"
                           y3="4.01389"
                           yFract="0.90733905"
                           z3="12.72578"
                           zFract="0.75570681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38193"
                           xFract="0.95959656"
                           y3="0.90041"
                           yFract="0.2035385"
                           z3="14.82038"
                           zFract="0.88009239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.4947"
                           xFract="0.73250719"
                           y3="0.42794"
                           yFract="0.09673654"
                           z3="8.3365"
                           zFract="0.49505412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.95756"
                           xFract="0.53828387"
                           y3="1.37193"
                           yFract="0.31012499"
                           z3="10.6634"
                           zFract="0.63323459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.86059"
                           xFract="0.34733094"
                           y3="1.58246"
                           yFract="0.35771502"
                           z3="4.06938"
                           zFract="0.24165577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.25605"
                           xFract="0.99941903"
                           y3="3.20282"
                           yFract="0.72399767"
                           z3="6.31438"
                           zFract="0.37497269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.86754"
                           xFract="0.76385724"
                           y3="3.52363"
                           yFract="0.79651641"
                           z3="0.09525"
                           zFract="0.00565632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.36631"
                           xFract="0.38098233"
                           y3="2.73631"
                           yFract="0.61854252"
                           z3="1.95788"
                           zFract="0.11626661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63607"
                           xFract="0.33114809"
                           y3="1.82816"
                           yFract="0.41325542"
                           z3="12.7907"
                           zFract="0.75956202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10272"
                           xFract="0.95770206"
                           y3="3.0993"
                           yFract="0.70059696"
                           z3="14.82938"
                           zFract="0.88062685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1821"
                           xFract="0.72888532"
                           y3="2.66938"
                           yFract="0.60341341"
                           z3="8.48806"
                           zFract="0.50405435"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50143"
                           xFract="0.48686699"
                           y3="3.4391"
                           yFract="0.77740812"
                           z3="10.53699"
                           zFract="0.62572786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6s11;s7s10;;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s8s18;s7s8s13;s1s2s9s17s20;s1s2s10s18;s12;s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24s26;s5s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.999">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.95783"
                           xFract="0.81191173"
                           y3="3.79241"
                           yFract="0.85727411"
                           z3="4.16005"
                           zFract="0.24704011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.12621"
                           xFract="0.52725371"
                           y3="0.98223"
                           yFract="0.2220334"
                           z3="6.28639"
                           zFract="0.37331054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4176"
                           xFract="0.22334245"
                           y3="1.25274"
                           yFract="0.28318177"
                           z3="16.80805"
                           zFract="0.99812805"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17795"
                           xFract="0.88131956"
                           y3="0.56115"
                           yFract="0.12684879"
                           z3="1.91907"
                           zFract="0.11396192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.82032"
                           xFract="0.79984362"
                           y3="3.92381"
                           yFract="0.88697703"
                           z3="12.7367"
                           zFract="0.75635529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86706"
                           xFract="0.47130177"
                           y3="0.93605"
                           yFract="0.21159437"
                           z3="14.64368"
                           zFract="0.86959925"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94786"
                           xFract="0.23135878"
                           y3="0.40523"
                           yFract="0.09160239"
                           z3="8.57497"
                           zFract="0.50921541"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.36863"
                           xFract="0.99540786"
                           y3="1.24029"
                           yFract="0.28036832"
                           z3="10.62068"
                           zFract="0.63069771"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.40076"
                           xFract="0.8362904"
                           y3="1.50888"
                           yFract="0.34108283"
                           z3="4.15817"
                           zFract="0.24692847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78787"
                           xFract="0.52268889"
                           y3="3.25991"
                           yFract="0.73690231"
                           z3="6.18672"
                           zFract="0.36739174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.89917"
                           xFract="0.21839902"
                           y3="3.48971"
                           yFract="0.78884819"
                           z3="16.7337"
                           zFract="0.99371285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99669"
                           xFract="0.88748081"
                           y3="2.66166"
                           yFract="0.60166848"
                           z3="2.05699"
                           zFract="0.12215215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.23196"
                           xFract="0.8413246"
                           y3="1.84579"
                           yFract="0.41724125"
                           z3="12.77157"
                           zFract="0.758426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.55101"
                           xFract="0.46926727"
                           y3="3.19751"
                           yFract="0.72279675"
                           z3="14.83226"
                           zFract="0.88079787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41628"
                           xFract="0.22388618"
                           y3="2.70187"
                           yFract="0.61075719"
                           z3="8.36599"
                           zFract="0.49680536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91177"
                           xFract="0.01231573"
                           y3="3.42024"
                           yFract="0.77314429"
                           z3="10.72823"
                           zFract="0.63708445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57702"
                           xFract="0.3187991"
                           y3="3.82003"
                           yFract="0.86351705"
                           z3="4.12546"
                           zFract="0.24498602"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.5187"
                           xFract="0.98728342"
                           y3="0.90848"
                           yFract="0.20536276"
                           z3="6.28694"
                           zFract="0.3733432"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14613"
                           xFract="0.77501372"
                           y3="1.40776"
                           yFract="0.31822462"
                           z3="16.77236"
                           zFract="0.99600863"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67821"
                           xFract="0.39650999"
                           y3="0.60142"
                           yFract="0.13595127"
                           z3="1.91618"
                           zFract="0.1137903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.64584"
                           xFract="0.32890699"
                           y3="4.02866"
                           yFract="0.91067781"
                           z3="12.71989"
                           zFract="0.75535704"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38647"
                           xFract="0.96162915"
                           y3="0.91053"
                           yFract="0.20582613"
                           z3="14.81342"
                           zFract="0.87967908"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.49105"
                           xFract="0.73297715"
                           y3="0.43842"
                           yFract="0.09910554"
                           z3="8.33237"
                           zFract="0.49480887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.96679"
                           xFract="0.54118599"
                           y3="1.38162"
                           yFract="0.31231542"
                           z3="10.65135"
                           zFract="0.63251901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.87307"
                           xFract="0.3500103"
                           y3="1.58455"
                           yFract="0.35818747"
                           z3="4.07208"
                           zFract="0.24181611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.24841"
                           xFract="0.99892366"
                           y3="3.21167"
                           yFract="0.72599821"
                           z3="6.30733"
                           zFract="0.37455404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.8738"
                           xFract="0.76574619"
                           y3="3.5295"
                           yFract="0.79784333"
                           z3="0.09557"
                           zFract="0.00567532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.37525"
                           xFract="0.38299695"
                           y3="2.73865"
                           yFract="0.61907148"
                           z3="1.95639"
                           zFract="0.11617812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64663"
                           xFract="0.3338404"
                           y3="1.83369"
                           yFract="0.41450548"
                           z3="12.78648"
                           zFract="0.75931142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10249"
                           xFract="0.95802662"
                           y3="3.10257"
                           yFract="0.70133614"
                           z3="14.83257"
                           zFract="0.88081628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.19177"
                           xFract="0.73040877"
                           y3="2.66611"
                           yFract="0.60267423"
                           z3="8.48063"
                           zFract="0.50361313"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.48942"
                           xFract="0.4843531"
                           y3="3.43766"
                           yFract="0.7770826"
                           z3="10.5405"
                           zFract="0.6259363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6s11;s7s10;;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s8s18;s7s8s13;s1s2s9s17s20;s1s2s10s18;s12;s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24s26;s5s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.1000">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.108173659002434</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.108173594843388</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">16.839572909</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.96915"
                           xFract="0.81298059"
                           y3="3.78226"
                           yFract="0.85497971"
                           z3="4.16584"
                           zFract="0.24738395"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.11915"
                           xFract="0.52514034"
                           y3="0.97576"
                           yFract="0.22057086"
                           z3="6.28053"
                           zFract="0.37296255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.4205"
                           xFract="0.22263072"
                           y3="1.24142"
                           yFract="0.28062289"
                           z3="16.81417"
                           zFract="0.99849148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18083"
                           xFract="0.88238971"
                           y3="0.56563"
                           yFract="0.12786149"
                           z3="1.91626"
                           zFract="0.11379505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81175"
                           xFract="0.79811957"
                           y3="3.9234"
                           yFract="0.88688435"
                           z3="12.75036"
                           zFract="0.75716647"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86708"
                           xFract="0.47018334"
                           y3="0.92612"
                           yFract="0.20934969"
                           z3="14.63102"
                           zFract="0.86884745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94804"
                           xFract="0.23074752"
                           y3="0.39951"
                           yFract="0.09030938"
                           z3="8.56759"
                           zFract="0.50877716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.35496"
                           xFract="0.99358849"
                           y3="1.24787"
                           yFract="0.28208178"
                           z3="10.63319"
                           zFract="0.6314406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.39856"
                           xFract="0.83481763"
                           y3="1.49966"
                           yFract="0.33899865"
                           z3="4.15182"
                           zFract="0.24655138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.78721"
                           xFract="0.52255064"
                           y3="3.25983"
                           yFract="0.73688423"
                           z3="6.19185"
                           zFract="0.36769638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="-0.89863"
                           xFract="0.21807637"
                           y3="3.48592"
                           yFract="0.78799146"
                           z3="16.73094"
                           zFract="0.99354895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99215"
                           xFract="0.88691755"
                           y3="2.66454"
                           yFract="0.6023195"
                           z3="2.06668"
                           zFract="0.12272758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.22351"
                           xFract="0.83961274"
                           y3="1.84528"
                           yFract="0.41712596"
                           z3="12.76259"
                           zFract="0.75789274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.53898"
                           xFract="0.46651098"
                           y3="3.19396"
                           yFract="0.72199427"
                           z3="14.84271"
                           zFract="0.88141844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="-0.41803"
                           xFract="0.22130795"
                           y3="2.68209"
                           yFract="0.60628593"
                           z3="8.35372"
                           zFract="0.49607671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="-1.91091"
                           xFract="0.01331369"
                           y3="3.42758"
                           yFract="0.77480349"
                           z3="10.73573"
                           zFract="0.63752983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="-0.57598"
                           xFract="0.31958138"
                           y3="3.82515"
                           yFract="0.86467442"
                           z3="4.1260"
                           zFract="0.24501809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="4.5158"
                           xFract="0.98640828"
                           y3="0.90576"
                           yFract="0.2047479"
                           z3="6.2926"
                           zFract="0.37367931"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14861"
                           xFract="0.77551504"
                           y3="1.4079"
                           yFract="0.31825627"
                           z3="16.78229"
                           zFract="0.99659832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67481"
                           xFract="0.39480117"
                           y3="0.59219"
                           yFract="0.13386482"
                           z3="1.93045"
                           zFract="0.11463771"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.63663"
                           xFract="0.33233868"
                           y3="4.04307"
                           yFract="0.91393519"
                           z3="12.71361"
                           zFract="0.75498411"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39123"
                           xFract="0.96366072"
                           y3="0.92026"
                           yFract="0.2080256"
                           z3="14.8053"
                           zFract="0.87919688"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.48705"
                           xFract="0.73333791"
                           y3="0.44854"
                           yFract="0.10139317"
                           z3="8.32948"
                           zFract="0.49463725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.97476"
                           xFract="0.5437013"
                           y3="1.39007"
                           yFract="0.31422554"
                           z3="10.63945"
                           zFract="0.63181234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.88462"
                           xFract="0.35249631"
                           y3="1.58654"
                           yFract="0.35863731"
                           z3="4.07538"
                           zFract="0.24201208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.24181"
                           xFract="0.99861719"
                           y3="3.22039"
                           yFract="0.72796936"
                           z3="6.30018"
                           zFract="0.37412944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.87813"
                           xFract="0.76718723"
                           y3="3.53475"
                           yFract="0.79903009"
                           z3="0.09499"
                           zFract="0.00564088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.38413"
                           xFract="0.38506198"
                           y3="2.74154"
                           yFract="0.61972477"
                           z3="1.95538"
                           zFract="0.11611815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65632"
                           xFract="0.33627988"
                           y3="1.83849"
                           yFract="0.41559052"
                           z3="12.78135"
                           zFract="0.75900678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10154"
                           xFract="0.95824189"
                           y3="3.10612"
                           yFract="0.70213862"
                           z3="14.83405"
                           zFract="0.88090417"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.20068"
                           xFract="0.73176649"
                           y3="2.66269"
                           yFract="0.60190114"
                           z3="8.47333"
                           zFract="0.50317963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.47866"
                           xFract="0.48211669"
                           y3="3.43651"
                           yFract="0.77682265"
                           z3="10.54389"
                           zFract="0.62613761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a26" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a25" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a22" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a23" order="S"/>
                     <bond atomRefs2="a7 a24" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a24" order="S"/>
                     <bond atomRefs2="a9 a25" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a26" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a29" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a30" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a30" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a32" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6s11;s7s10;;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s8s18;s7s8s13;s1s2s9s17s20;s1s2s10s18;s12;s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24s26;s5s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
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                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="Cu32">
                  <atomArray count="32" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2033.4720000000011</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2;;s2s4;s1s2;s3;s1s4s9;s5s6s8;s5s6s11;s7s10;;s1s10;s2s9;s6;s4s12;s5s14s16;s6s13s19;s2s7s8s18;s7s8s13;s1s2s9s17s20;s1s2s10s18;s12;s12s17s20s25s27;s5s6s13s14s21s24;s5s6s13s14s19s22;s7s15s23s24s26;s5s15s16s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
